Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
You are here: Calculated > Vibrations > Scale Factors > Scale factor uncertainty |
Scale factor | How many | Source | |
---|---|---|---|
Molecules | Vibrations | ||
0.969 ± 0.066 | 118 | 903 | cccbdb |
Formula | Name | Mode | Symmetry | Frequency | Count | |||
---|---|---|---|---|---|---|---|---|
Theory | Experiment | ratio | molecules | vibrations | ||||
H2 | Hydrogen diatomic | 1 | Σg | 4489 | 4161 | 0.927 | 1 | 1 |
NaH | sodium hydride | 1 | Σ | 1132 | 1133 | 1.001 | 2 | 2 |
BeH | beryllium monohydride | 1 | Σ | 2011 | 1987 | 0.988 | 3 | 3 |
MgH | magnesium monohydride | 1 | Σ | 1456 | 1432 | 0.983 | 4 | 4 |
BH | Boron monohydride | 1 | Σ | 2303 | 2269 | 0.985 | 5 | 5 |
SiH | Silylidyne | 1 | Σ | 1928 | 1971 | 1.022 | 6 | 6 |
CN | Cyano radical | 1 | Σ | 2052 | 2042 | 0.995 | 7 | 7 |
N2 | Nitrogen diatomic | 1 | Σg | 2237 | 2330 | 1.042 | 8 | 8 |
1 | Σg | 1582 | 1733 | 1.095 | 8 | 9 | ||
PH | phosphorus monohydride | 1 | Σ | 2173 | 2276 | 1.047 | 9 | 10 |
P2 | Phosphorus diatomic | 1 | Σg | 708 | 775 | 1.094 | 10 | 11 |
OH | Hydroxyl radical | 1 | Σ | 3246 | 3570 | 1.100 | 11 | 12 |
LiO | lithium oxide | 1 | Σ | 867 | 799 | 0.922 | 12 | 13 |
BeO | beryllium oxide | 1 | Σ | 1524 | 1435 | 0.942 | 13 | 14 |
BO | boron monoxide | 1 | Σ | 1803 | 1862 | 1.033 | 14 | 15 |
CO | Carbon monoxide | 1 | Σ | 2043 | 2143 | 1.049 | 15 | 16 |
NaO | sodium monoxide | 1 | Σ | 478 | 16 | 17 | ||
HS | Mercapto radical | 1 | Σ | 2433 | 2599 | 1.068 | 17 | 18 |
SO | Sulfur monoxide | 1 | Σ | 995 | 1138 | 1.144 | 18 | 19 |
1 | Σ | 988 | 1054 | 1.067 | 18 | 20 | ||
S2 | Sulfur diatomic | 1 | Σg | 561 | 720 | 1.284 | 19 | 21 |
HF | Hydrogen fluoride | 1 | Σ | 3633 | 3961 | 1.090 | 20 | 22 |
LiF | lithium fluoride | 1 | Σ | 1017 | 896 | 0.881 | 21 | 23 |
CF | Fluoromethylidyne | 1 | Σ | 1226 | 1286 | 1.049 | 22 | 24 |
F2 | Fluorine diatomic | 1 | Σg | 1110 | 894 | 0.805 | 23 | 25 |
NaF | sodium fluoride | 1 | Σ | 553 | 529 | 0.955 | 24 | 26 |
SiF | silicon monofluoride | 1 | Σ | 844 | 848 | 1.004 | 25 | 27 |
SF | Monosulfur monofluoride | 1 | Σ | 800 | 829 | 1.036 | 26 | 28 |
LiCl | lithium chloride | 1 | Σ | 621 | 634 | 1.021 | 27 | 29 |
ClF | Chlorine monofluoride | 1 | Σ | 736 | 773 | 1.051 | 28 | 30 |
NaCl | Sodium Chloride | 1 | Σ | 340 | 361 | 1.061 | 29 | 31 |
AlCl | Aluminum monochloride | 1 | Σ | 433 | 478 | 1.103 | 30 | 32 |
SCl | sulfur monochloride | 1 | Σ | 466 | 577 | 1.238 | 31 | 33 |
Cl2 | Chlorine diatomic | 1 | Σg | 473 | 554 | 1.172 | 32 | 34 |
BeH2 | beryllium dihydride | 2 | Σu | 2265 | 2159 | 0.953 | 33 | 35 |
3 | Πu | 729 | 698 | 0.957 | 33 | 36 | ||
MgH2 | magnesium dihydride | 2 | Σu | 1635 | 1572 | 0.961 | 34 | 37 |
3 | Πu | 465 | 440 | 0.946 | 34 | 38 | ||
SiH2 | silicon dihydride | 1 | A1 | 1982 | 1996 | 1.007 | 35 | 39 |
2 | A1 | 1020 | 999 | 0.979 | 35 | 40 | ||
3 | B2 | 1980 | 1993 | 1.007 | 35 | 41 | ||
NH2 | Amino radical | 1 | A1 | 3063 | 3219 | 1.051 | 36 | 42 |
2 | A1 | 1617 | 1497 | 0.926 | 36 | 43 | ||
3 | B2 | 3159 | 3301 | 1.045 | 36 | 44 | ||
HCN | Hydrogen cyanide | 1 | Σ | 3479 | 3312 | 0.952 | 37 | 45 |
2 | Σ | 2137 | 2089 | 0.978 | 37 | 46 | ||
3 | Π | 893 | 712 | 0.797 | 37 | 47 | ||
H2O | Water | 1 | A1 | 3410 | 3657 | 1.072 | 38 | 48 |
2 | A1 | 1708 | 1595 | 0.934 | 38 | 49 | ||
3 | B2 | 3550 | 3756 | 1.058 | 38 | 50 | ||
LiOH | lithium hydroxide | 1 | Σ | 3694 | 3688 | 0.998 | 39 | 51 |
2 | Σ | 1111 | 871 | 0.784 | 39 | 52 | ||
3 | Π | 407 | 257 | 0.631 | 39 | 53 | ||
HBO | Boron hydride oxide | 1 | Σ | 2966 | 2850 | 0.961 | 40 | 54 |
2 | Σ | 1791 | 1826 | 1.019 | 40 | 55 | ||
3 | Π | 804 | 756 | 0.941 | 40 | 56 | ||
HO2 | Hydroperoxy radical | 1 | A' | 3286 | 3436 | 1.046 | 41 | 57 |
2 | A' | 1329 | 1392 | 1.047 | 41 | 58 | ||
3 | A' | 1087 | 1098 | 1.010 | 41 | 59 | ||
CO2 | Carbon dioxide | 1 | Σg | 1272 | 1333 | 1.048 | 42 | 60 |
2 | Σu | 2317 | 2349 | 1.014 | 42 | 61 | ||
3 | Πu | 580 | 667 | 1.151 | 42 | 62 | ||
N2O | Nitrous oxide | 1 | Σ | 2072 | 2224 | 1.073 | 43 | 63 |
2 | Σ | 1113 | 1285 | 1.154 | 43 | 64 | ||
3 | Π | 538 | 589 | 1.096 | 43 | 65 | ||
H2S | Hydrogen sulfide | 1 | A1 | 2474 | 2615 | 1.057 | 44 | 66 |
2 | A1 | 1233 | 1183 | 0.959 | 44 | 67 | ||
3 | B2 | 2500 | 2626 | 1.050 | 44 | 68 | ||
OCS | Carbonyl sulfide | 1 | Σ | 2043 | 2062 | 1.009 | 45 | 69 |
2 | Σ | 805 | 859 | 1.067 | 45 | 70 | ||
3 | Π | 530 | 520 | 0.981 | 45 | 71 | ||
SO2 | Sulfur dioxide | 1 | A1 | 939 | 1151 | 1.226 | 46 | 72 |
2 | A1 | 419 | 518 | 1.237 | 46 | 73 | ||
3 | B2 | 1087 | 1362 | 1.253 | 46 | 74 | ||
CS2 | Carbon disulfide | 1 | Σg | 616 | 658 | 1.069 | 47 | 75 |
2 | Σu | 1502 | 1535 | 1.022 | 47 | 76 | ||
3 | Πu | 385 | 397 | 1.032 | 47 | 77 | ||
HCF | Fluoromethylene | 1 | A' | 2598 | 2643 | 1.017 | 48 | 78 |
2 | A' | 1402 | 1403 | 1.001 | 48 | 79 | ||
3 | A' | 1153 | 1189 | 1.032 | 48 | 80 | ||
CF2 | Difluoromethylene | 1 | A1 | 1168 | 1225 | 1.049 | 49 | 81 |
2 | A1 | 586 | 667 | 1.138 | 49 | 82 | ||
3 | B2 | 1107 | 1114 | 1.007 | 49 | 83 | ||
HOCl | hypochlorous acid | 1 | A' | 3352 | 3609 | 1.077 | 50 | 84 |
2 | A' | 1246 | 1239 | 0.994 | 50 | 85 | ||
3 | A' | 689 | 724 | 1.051 | 50 | 86 | ||
BH3 | boron trihydride | 2 | A2" | 1151 | 1148 | 0.997 | 51 | 87 |
3 | E' | 2716 | 2602 | 0.958 | 51 | 88 | ||
4 | E' | 1219 | 1197 | 0.981 | 51 | 89 | ||
AlH3 | aluminum trihydride | 1 | A1' | 1915 | 1900 | 0.992 | 52 | 90 |
2 | A2" | 692 | 698 | 1.009 | 52 | 91 | ||
3 | E' | 1933 | 1883 | 0.974 | 52 | 92 | ||
4 | E' | 745 | 783 | 1.052 | 52 | 93 | ||
C2H2 | Acetylene | 1 | Σg | 3536 | 3374 | 0.954 | 53 | 94 |
2 | Σg | 2067 | 1974 | 0.955 | 53 | 95 | ||
3 | Σu | 3426 | 3289 | 0.960 | 53 | 96 | ||
4 | Πg | 692 | 612 | 0.885 | 53 | 97 | ||
5 | Πu | 795 | 730 | 0.918 | 53 | 98 | ||
SiH3 | Silyl radical | 1 | A1 | 2166 | 2136 | 0.986 | 54 | 99 |
2 | A1 | 697 | 728 | 1.044 | 54 | 100 | ||
3 | E | 2208 | 2185 | 0.990 | 54 | 101 | ||
4 | E | 920 | 922 | 1.003 | 54 | 102 | ||
NH3 | Ammonia | 1 | A1 | 3352 | 3337 | 0.995 | 55 | 103 |
2 | A1 | 858 | 950 | 1.108 | 55 | 104 | ||
3 | E | 3503 | 3444 | 0.983 | 55 | 105 | ||
4 | E | 1760 | 1627 | 0.925 | 55 | 106 | ||
C2N2 | Cyanogen | 1 | Σg | 2406 | 2330 | 0.969 | 56 | 107 |
2 | Σg | 888 | 846 | 0.952 | 56 | 108 | ||
3 | Σu | 2208 | 2158 | 0.977 | 56 | 109 | ||
4 | Πg | 786 | 503 | 0.640 | 56 | 110 | ||
5 | Πu | 318 | 234 | 0.736 | 56 | 111 | ||
PH3 | Phosphine | 1 | A1 | 2265 | 2323 | 1.026 | 57 | 112 |
2 | A1 | 1027 | 992 | 0.966 | 57 | 113 | ||
3 | E | 2276 | 2328 | 1.023 | 57 | 114 | ||
4 | E | 1185 | 1118 | 0.944 | 57 | 115 | ||
H2CO | Formaldehyde | 1 | A1 | 2904 | 2782 | 0.958 | 58 | 116 |
2 | A1 | 1736 | 1746 | 1.006 | 58 | 117 | ||
3 | A1 | 1565 | 1500 | 0.959 | 58 | 118 | ||
4 | B1 | 1211 | 1167 | 0.964 | 58 | 119 | ||
5 | B2 | 2947 | 2843 | 0.965 | 58 | 120 | ||
6 | B2 | 1272 | 1249 | 0.982 | 58 | 121 | ||
H2O2 | Hydrogen peroxide | 1 | A | 3414 | 3599 | 1.054 | 59 | 122 |
2 | A | 1484 | 1402 | 0.945 | 59 | 123 | ||
3 | A | 992 | 877 | 0.884 | 59 | 124 | ||
4 | A | 87 | 371 | 4.287 | 59 | 125 | ||
5 | B | 3441 | 3608 | 1.049 | 59 | 126 | ||
6 | B | 1156 | 1266 | 1.095 | 59 | 127 | ||
H2CS | Thioformaldehyde | 1 | A1 | 3103 | 2971 | 0.958 | 60 | 128 |
2 | A1 | 1533 | 1456 | 0.949 | 60 | 129 | ||
3 | A1 | 1012 | 1059 | 1.047 | 60 | 130 | ||
4 | B1 | 1030 | 990 | 0.961 | 60 | 131 | ||
5 | B2 | 3200 | 3025 | 0.945 | 60 | 132 | ||
6 | B2 | 1020 | 991 | 0.972 | 60 | 133 | ||
H2S2 | Disulfane | 1 | A | 2459 | 2556 | 1.039 | 61 | 134 |
2 | A | 833 | 882 | 1.059 | 61 | 135 | ||
3 | A | 429 | 515 | 1.201 | 61 | 136 | ||
4 | A | 367 | 417 | 1.137 | 61 | 137 | ||
5 | B | 2460 | 2559 | 1.040 | 61 | 138 | ||
6 | B | 816 | 878 | 1.076 | 61 | 139 | ||
SO3 | Sulfur trioxide | 1 | A1' | 834 | 1065 | 1.278 | 62 | 140 |
2 | A2" | 310 | 498 | 1.605 | 62 | 141 | ||
3 | E' | 1105 | 1391 | 1.259 | 62 | 142 | ||
4 | E' | 394 | 530 | 1.345 | 62 | 143 | ||
ClF3 | Chlorine trifluoride | 1 | A1 | 600 | 752 | 1.253 | 63 | 144 |
2 | A1 | 461 | 529 | 1.147 | 63 | 145 | ||
3 | A1 | 184 | 328 | 1.785 | 63 | 146 | ||
4 | B1 | 254 | 328 | 1.290 | 63 | 147 | ||
5 | B2 | 685 | 702 | 1.024 | 63 | 148 | ||
6 | B2 | 265 | 442 | 1.665 | 63 | 149 | ||
BCl3 | Borane, trichloro- | 1 | A1' | 438 | 471 | 1.075 | 64 | 150 |
2 | A2" | 452 | 460 | 1.018 | 64 | 151 | ||
3 | E' | 885 | 956 | 1.080 | 64 | 152 | ||
4 | E' | 257 | 243 | 0.946 | 64 | 153 | ||
CH4 | Methane | 1 | A1 | 3041 | 2917 | 0.959 | 65 | 154 |
2 | E | 1645 | 1534 | 0.933 | 65 | 155 | ||
3 | T2 | 3143 | 3019 | 0.961 | 65 | 156 | ||
4 | T2 | 1416 | 1306 | 0.922 | 65 | 157 | ||
SiH4 | Silane | 1 | A1 | 2212 | 2187 | 0.989 | 66 | 158 |
2 | E | 974 | 975 | 1.001 | 66 | 159 | ||
3 | T2 | 2227 | 2191 | 0.984 | 66 | 160 | ||
4 | T2 | 878 | 914 | 1.041 | 66 | 161 | ||
CH2NH | Methanimine | 1 | A' | 3240 | 3263 | 1.007 | 67 | 162 |
2 | A' | 3128 | 3024 | 0.967 | 67 | 163 | ||
3 | A' | 3006 | 2914 | 0.969 | 67 | 164 | ||
4 | A' | 1678 | 1638 | 0.977 | 67 | 165 | ||
5 | A' | 1520 | 1452 | 0.955 | 67 | 166 | ||
6 | A' | 1372 | 1344 | 0.980 | 67 | 167 | ||
7 | A' | 1090 | 1058 | 0.970 | 67 | 168 | ||
8 | A" | 1187 | 1127 | 0.949 | 67 | 169 | ||
9 | A" | 1102 | 1061 | 0.963 | 67 | 170 | ||
NH2OH | hydroxylamine | 1 | A' | 3444 | 3650 | 1.060 | 68 | 171 |
2 | A' | 3240 | 3294 | 1.017 | 68 | 172 | ||
3 | A' | 1689 | 1605 | 0.950 | 68 | 173 | ||
4 | A' | 1384 | 1353 | 0.978 | 68 | 174 | ||
5 | A' | 1123 | 1115 | 0.994 | 68 | 175 | ||
6 | A' | 902 | 895 | 0.992 | 68 | 176 | ||
7 | A" | 3339 | 3359 | 1.006 | 68 | 177 | ||
8 | A" | 1252 | 1295 | 1.034 | 68 | 178 | ||
9 | A" | 379 | 386 | 1.017 | 68 | 179 | ||
CH2CO | Ketene | 1 | A1 | 3193 | 3070 | 0.962 | 69 | 180 |
2 | A1 | 2180 | 2152 | 0.987 | 69 | 181 | ||
3 | A1 | 1456 | 1388 | 0.953 | 69 | 182 | ||
4 | A1 | 1172 | 1118 | 0.953 | 69 | 183 | ||
5 | B1 | 700 | 588 | 0.840 | 69 | 184 | ||
6 | B1 | 594 | 528 | 0.889 | 69 | 185 | ||
7 | B2 | 3277 | 3166 | 0.966 | 69 | 186 | ||
8 | B2 | 1048 | 977 | 0.932 | 69 | 187 | ||
9 | B2 | 485 | 433 | 0.893 | 69 | 188 | ||
HCOOH | Formic acid | 1 | A' | 3437 | 3570 | 1.039 | 70 | 189 |
2 | A' | 3091 | 2943 | 0.952 | 70 | 190 | ||
3 | A' | 1736 | 1770 | 1.020 | 70 | 191 | ||
4 | A' | 1418 | 1387 | 0.978 | 70 | 192 | ||
5 | A' | 1317 | 1229 | 0.933 | 70 | 193 | ||
6 | A' | 1046 | 1105 | 1.056 | 70 | 194 | ||
7 | A' | 593 | 625 | 1.054 | 70 | 195 | ||
8 | A" | 1062 | 1033 | 0.972 | 70 | 196 | ||
9 | A" | 692 | 638 | 0.922 | 70 | 197 | ||
C3O2 | Carbon suboxide | 1 | Σg | 2191 | 2196 | 1.002 | 71 | 198 |
2 | Σg | 774 | 786 | 1.016 | 71 | 199 | ||
3 | Σu | 2429 | 2258 | 0.930 | 71 | 200 | ||
4 | Σu | 1583 | 1573 | 0.994 | 71 | 201 | ||
5 | Πg | 635 | 573 | 0.902 | 71 | 202 | ||
6 | Πu | 796 | 550 | 0.691 | 71 | 203 | ||
7 | Πu | 154 | 61 | 0.397 | 71 | 204 | ||
CH3F | Methyl fluoride | 1 | A1 | 3025 | 2930 | 0.969 | 72 | 205 |
2 | A1 | 1559 | 1464 | 0.939 | 72 | 206 | ||
3 | A1 | 1051 | 1049 | 0.999 | 72 | 207 | ||
4 | E | 3083 | 3006 | 0.975 | 72 | 208 | ||
5 | E | 1571 | 1467 | 0.934 | 72 | 209 | ||
6 | E | 1182 | 1182 | 1.000 | 72 | 210 | ||
CH2F2 | Methane, difluoro- | 1 | A1 | 3048 | 2948 | 0.967 | 73 | 211 |
2 | A1 | 1601 | 1508 | 0.942 | 73 | 212 | ||
3 | A1 | 1075 | 1111 | 1.034 | 73 | 213 | ||
4 | A1 | 482 | 529 | 1.096 | 73 | 214 | ||
5 | A2 | 1265 | 1262 | 0.998 | 73 | 215 | ||
6 | B1 | 3101 | 3014 | 0.972 | 73 | 216 | ||
7 | B1 | 1160 | 1178 | 1.016 | 73 | 217 | ||
8 | B2 | 1501 | 1435 | 0.956 | 73 | 218 | ||
9 | B2 | 1115 | 1090 | 0.978 | 73 | 219 | ||
CH3Cl | Methyl chloride | 1 | A1 | 3109 | 2966 | 0.954 | 74 | 220 |
2 | A1 | 1389 | 1355 | 0.976 | 74 | 221 | ||
3 | A1 | 636 | 732 | 1.151 | 74 | 222 | ||
4 | E | 3225 | 3042 | 0.943 | 74 | 223 | ||
5 | E | 1535 | 1455 | 0.947 | 74 | 224 | ||
6 | E | 1012 | 1015 | 1.003 | 74 | 225 | ||
CH2Cl2 | Methylene chloride | 1 | A1 | 3168 | 2999 | 0.947 | 75 | 226 |
2 | A1 | 1474 | 1467 | 0.996 | 75 | 227 | ||
3 | A1 | 636 | 717 | 1.128 | 75 | 228 | ||
4 | A1 | 253 | 282 | 1.114 | 75 | 229 | ||
5 | A2 | 1152 | 1153 | 1.001 | 75 | 230 | ||
6 | B1 | 3274 | 3040 | 0.928 | 75 | 231 | ||
7 | B1 | 868 | 898 | 1.035 | 75 | 232 | ||
8 | B2 | 1275 | 1268 | 0.994 | 75 | 233 | ||
9 | B2 | 656 | 758 | 1.155 | 75 | 234 | ||
SiH2Cl2 | dichlorosilane | 1 | A1 | 2272 | 2224 | 0.979 | 76 | 235 |
2 | A1 | 906 | 954 | 1.053 | 76 | 236 | ||
3 | A1 | 450 | 527 | 1.171 | 76 | 237 | ||
4 | A1 | 163 | 188 | 1.150 | 76 | 238 | ||
5 | A2 | 687 | 710 | 1.034 | 76 | 239 | ||
6 | B1 | 2305 | 2237 | 0.971 | 76 | 240 | ||
7 | B1 | 526 | 602 | 1.144 | 76 | 241 | ||
8 | B2 | 836 | 876 | 1.047 | 76 | 242 | ||
9 | B2 | 511 | 590 | 1.156 | 76 | 243 | ||
CHCl3 | Chloroform | 1 | A1 | 3235 | 3034 | 0.938 | 77 | 244 |
2 | A1 | 602 | 680 | 1.130 | 77 | 245 | ||
3 | A1 | 326 | 366 | 1.123 | 77 | 246 | ||
4 | E | 1204 | 1220 | 1.013 | 77 | 247 | ||
5 | E | 680 | 774 | 1.138 | 77 | 248 | ||
6 | E | 235 | 260 | 1.105 | 77 | 249 | ||
CF2Cl2 | difluorodichloromethane | 1 | A1 | 1107 | 1101 | 0.995 | 78 | 250 |
2 | A1 | 591 | 667 | 1.128 | 78 | 251 | ||
3 | A1 | 379 | 458 | 1.208 | 78 | 252 | ||
4 | A1 | 226 | 262 | 1.157 | 78 | 253 | ||
5 | A2 | 272 | 322 | 1.185 | 78 | 254 | ||
6 | B1 | 752 | 902 | 1.199 | 78 | 255 | ||
7 | B1 | 364 | 437 | 1.199 | 78 | 256 | ||
8 | B2 | 1258 | 1159 | 0.921 | 78 | 257 | ||
9 | B2 | 364 | 446 | 1.225 | 78 | 258 | ||
CCl4 | Carbon tetrachloride | 1 | A1 | 403 | 459 | 1.139 | 79 | 259 |
2 | E | 197 | 217 | 1.100 | 79 | 260 | ||
3 | T2 | 700 | 776 | 1.108 | 79 | 261 | ||
4 | T2 | 285 | 314 | 1.103 | 79 | 262 | ||
CH2BrCl | Methane, bromochloro- | 1 | A' | 3167 | 3003 | 0.948 | 80 | 263 |
2 | A' | 1474 | 1482 | 1.006 | 80 | 264 | ||
3 | A' | 1260 | 1231 | 0.977 | 80 | 265 | ||
4 | A' | 645 | 744 | 1.153 | 80 | 266 | ||
5 | A' | 592 | 614 | 1.037 | 80 | 267 | ||
6 | A' | 210 | 229 | 1.090 | 80 | 268 | ||
7 | A" | 3266 | 3066 | 0.939 | 80 | 269 | ||
8 | A" | 1144 | 1128 | 0.986 | 80 | 270 | ||
9 | A" | 835 | 852 | 1.021 | 80 | 271 | ||
C2H4 | Ethylene | 1 | Ag | 3154 | 3026 | 0.959 | 81 | 272 |
2 | Ag | 1700 | 1623 | 0.954 | 81 | 273 | ||
3 | Ag | 1424 | 1342 | 0.942 | 81 | 274 | ||
4 | Au | 1083 | 1023 | 0.945 | 81 | 275 | ||
5 | B1u | 3137 | 2989 | 0.953 | 81 | 276 | ||
6 | B1u | 1534 | 1444 | 0.941 | 81 | 277 | ||
7 | B2g | 989 | 940 | 0.950 | 81 | 278 | ||
8 | B2u | 3237 | 3105 | 0.959 | 81 | 279 | ||
9 | B2u | 867 | 826 | 0.953 | 81 | 280 | ||
10 | B3g | 3204 | 3086 | 0.963 | 81 | 281 | ||
11 | B3g | 1287 | 1217 | 0.946 | 81 | 282 | ||
12 | B3u | 994 | 949 | 0.955 | 81 | 283 | ||
C4H2 | Diacetylene | 6 | Πg | 698 | 627 | 0.899 | 82 | 284 |
7 | Πg | 544 | 482 | 0.887 | 82 | 285 | ||
8 | Πu | 693 | 630 | 0.909 | 82 | 286 | ||
9 | Πu | 225 | 231 | 1.025 | 82 | 287 | ||
N2H4 | Hydrazine | 1 | A | 3427 | 3398 | 0.991 | 83 | 288 |
2 | A | 3298 | 3329 | 1.009 | 83 | 289 | ||
3 | A | 1734 | 1642 | 0.947 | 83 | 290 | ||
4 | A | 1307 | 1275 | 0.975 | 83 | 291 | ||
5 | A | 1109 | 1076 | 0.970 | 83 | 292 | ||
6 | A | 683 | 780 | 1.141 | 83 | 293 | ||
7 | A | 382 | 377 | 0.987 | 83 | 294 | ||
8 | B | 3436 | 3350 | 0.975 | 83 | 295 | ||
9 | B | 3273 | 3314 | 1.012 | 83 | 296 | ||
10 | B | 1711 | 1628 | 0.952 | 83 | 297 | ||
11 | B | 1287 | 1275 | 0.991 | 83 | 298 | ||
12 | B | 941 | 966 | 1.026 | 83 | 299 | ||
CH3CN | Acetonitrile | 1 | A1 | 3054 | 2954 | 0.967 | 84 | 300 |
2 | A1 | 2321 | 2267 | 0.977 | 84 | 301 | ||
3 | A1 | 1476 | 1385 | 0.939 | 84 | 302 | ||
4 | A1 | 916 | 920 | 1.004 | 84 | 303 | ||
5 | E | 3122 | 3009 | 0.964 | 84 | 304 | ||
6 | E | 1545 | 1448 | 0.937 | 84 | 305 | ||
7 | E | 1118 | 1041 | 0.931 | 84 | 306 | ||
8 | E | 454 | 362 | 0.798 | 84 | 307 | ||
CH3OH | Methyl alcohol | 1 | A' | 3452 | 3681 | 1.066 | 85 | 308 |
2 | A' | 3125 | 3000 | 0.960 | 85 | 309 | ||
3 | A' | 2980 | 2844 | 0.954 | 85 | 310 | ||
4 | A' | 1586 | 1477 | 0.931 | 85 | 311 | ||
5 | A' | 1520 | 1455 | 0.957 | 85 | 312 | ||
6 | A' | 1398 | 1345 | 0.962 | 85 | 313 | ||
7 | A' | 1074 | 1060 | 0.987 | 85 | 314 | ||
8 | A' | 979 | 1033 | 1.056 | 85 | 315 | ||
9 | A" | 3015 | 2960 | 0.982 | 85 | 316 | ||
10 | A" | 1569 | 1477 | 0.942 | 85 | 317 | ||
11 | A" | 1145 | 1165 | 1.018 | 85 | 318 | ||
12 | A" | 387 | 200 | 0.517 | 85 | 319 | ||
CH2NOH | formaldoxime | 1 | A' | 3469 | 3650 | 1.052 | 86 | 320 |
2 | A' | 3236 | 3110 | 0.961 | 86 | 321 | ||
3 | A' | 3126 | 2973 | 0.951 | 86 | 322 | ||
4 | A' | 1630 | 1639 | 1.006 | 86 | 323 | ||
5 | A' | 1468 | 1410 | 0.961 | 86 | 324 | ||
6 | A' | 1321 | 1319 | 0.999 | 86 | 325 | ||
7 | A' | 1172 | 1166 | 0.995 | 86 | 326 | ||
8 | A' | 875 | 893 | 1.020 | 86 | 327 | ||
9 | A' | 489 | 530 | 1.084 | 86 | 328 | ||
10 | A" | 981 | 953 | 0.971 | 86 | 329 | ||
11 | A" | 789 | 774 | 0.981 | 86 | 330 | ||
12 | A" | 378 | 400 | 1.059 | 86 | 331 | ||
CH3SH | Methanethiol | 1 | A' | 3189 | 3000 | 0.941 | 87 | 332 |
2 | A' | 3087 | 2931 | 0.949 | 87 | 333 | ||
3 | A' | 2462 | 2597 | 1.055 | 87 | 334 | ||
4 | A' | 1545 | 1475 | 0.955 | 87 | 335 | ||
5 | A' | 1393 | 1335 | 0.958 | 87 | 336 | ||
6 | A' | 1099 | 1074 | 0.977 | 87 | 337 | ||
7 | A' | 789 | 803 | 1.018 | 87 | 338 | ||
8 | A' | 642 | 708 | 1.104 | 87 | 339 | ||
9 | A" | 3185 | 3000 | 0.942 | 87 | 340 | ||
10 | A" | 1545 | 1430 | 0.926 | 87 | 341 | ||
11 | A" | 980 | 976 | 0.996 | 87 | 342 | ||
CF2CCl2 | difluorodichloroethylene | 1 | A1 | 1802 | 1749 | 0.971 | 88 | 343 |
2 | A1 | 1023 | 1032 | 1.009 | 88 | 344 | ||
3 | A1 | 584 | 622 | 1.065 | 88 | 345 | ||
4 | A1 | 398 | 434 | 1.091 | 88 | 346 | ||
5 | A1 | 233 | 258 | 1.109 | 88 | 347 | ||
6 | A2 | 155 | 167 | 1.081 | 88 | 348 | ||
7 | B1 | 631 | 564 | 0.893 | 88 | 349 | ||
8 | B1 | 313 | 323 | 1.031 | 88 | 350 | ||
9 | B2 | 1351 | 1327 | 0.982 | 88 | 351 | ||
10 | B2 | 900 | 989 | 1.099 | 88 | 352 | ||
11 | B2 | 447 | 459 | 1.026 | 88 | 353 | ||
12 | B2 | 172 | 192 | 1.114 | 88 | 354 | ||
B2Cl4 | Diboron tetrachloride | 1 | A1 | 1146 | 1122 | 0.979 | 89 | 355 |
2 | A1 | 382 | 401 | 1.051 | 89 | 356 | ||
3 | A1 | 173 | 176 | 1.020 | 89 | 357 | ||
5 | B2 | 674 | 728 | 1.081 | 89 | 358 | ||
6 | B2 | 287 | 289 | 1.007 | 89 | 359 | ||
7 | E | 825 | 917 | 1.111 | 89 | 360 | ||
8 | E | 484 | 512 | 1.059 | 89 | 361 | ||
9 | E | 92 | 104 | 1.133 | 89 | 362 | ||
CH2CCH2 | allene | 1 | A1 | 3133 | 3015 | 0.962 | 90 | 363 |
2 | A1 | 1527 | 1443 | 0.945 | 90 | 364 | ||
3 | A1 | 1117 | 1073 | 0.960 | 90 | 365 | ||
4 | B1 | 905 | 865 | 0.956 | 90 | 366 | ||
5 | B2 | 3130 | 3007 | 0.961 | 90 | 367 | ||
6 | B2 | 2060 | 1957 | 0.950 | 90 | 368 | ||
7 | B2 | 1488 | 1398 | 0.940 | 90 | 369 | ||
8 | E | 3201 | 3086 | 0.964 | 90 | 370 | ||
9 | E | 1064 | 999 | 0.939 | 90 | 371 | ||
10 | E | 897 | 841 | 0.938 | 90 | 372 | ||
11 | E | 359 | 355 | 0.988 | 90 | 373 | ||
C3H4 | cyclopropene | 1 | A1 | 3338 | 3158 | 0.946 | 91 | 374 |
2 | A1 | 3088 | 2909 | 0.942 | 91 | 375 | ||
3 | A1 | 1694 | 1653 | 0.976 | 91 | 376 | ||
4 | A1 | 1556 | 1483 | 0.953 | 91 | 377 | ||
5 | A1 | 1120 | 1110 | 0.991 | 91 | 378 | ||
6 | A1 | 928 | 905 | 0.975 | 91 | 379 | ||
7 | A2 | 1037 | 996 | 0.960 | 91 | 380 | ||
8 | A2 | 894 | 820 | 0.917 | 91 | 381 | ||
9 | B1 | 3165 | 2995 | 0.946 | 91 | 382 | ||
10 | B1 | 1112 | 1088 | 0.979 | 91 | 383 | ||
11 | B1 | 663 | 569 | 0.859 | 91 | 384 | ||
12 | B2 | 3287 | 3124 | 0.950 | 91 | 385 | ||
13 | B2 | 1090 | 1043 | 0.957 | 91 | 386 | ||
14 | B2 | 1057 | 1011 | 0.957 | 91 | 387 | ||
15 | B2 | 744 | 769 | 1.033 | 91 | 388 | ||
CH3NH2 | methyl amine | 1 | A' | 3374 | 3361 | 0.996 | 92 | 389 |
2 | A' | 3068 | 2961 | 0.965 | 92 | 390 | ||
3 | A' | 2928 | 2820 | 0.963 | 92 | 391 | ||
4 | A' | 1728 | 1623 | 0.939 | 92 | 392 | ||
5 | A' | 1568 | 1473 | 0.939 | 92 | 393 | ||
6 | A' | 1498 | 1430 | 0.954 | 92 | 394 | ||
7 | A' | 1166 | 1130 | 0.969 | 92 | 395 | ||
8 | A' | 1032 | 1044 | 1.012 | 92 | 396 | ||
9 | A' | 731 | 780 | 1.067 | 92 | 397 | ||
10 | A" | 3470 | 3427 | 0.988 | 92 | 398 | ||
11 | A" | 3109 | 2985 | 0.960 | 92 | 399 | ||
12 | A" | 1592 | 1485 | 0.933 | 92 | 400 | ||
13 | A" | 1369 | 1335 | 0.975 | 92 | 401 | ||
14 | A" | 986 | 92 | 402 | ||||
15 | A" | 334 | 268 | 0.802 | 92 | 403 | ||
CH2N4 | 1H-Tetrazole | 1 | A' | 3570 | 3447 | 0.965 | 93 | 404 |
2 | A' | 3317 | 3102 | 0.935 | 93 | 405 | ||
3 | A' | 1417 | 1441 | 1.017 | 93 | 406 | ||
4 | A' | 1348 | 1384 | 1.026 | 93 | 407 | ||
5 | A' | 1195 | 1259 | 1.054 | 93 | 408 | ||
6 | A' | 1131 | 1159 | 1.025 | 93 | 409 | ||
7 | A' | 1048 | 1084 | 1.035 | 93 | 410 | ||
8 | A' | 990 | 1015 | 1.025 | 93 | 411 | ||
9 | A' | 958 | 1002 | 1.046 | 93 | 412 | ||
10 | A' | 835 | 969 | 1.161 | 93 | 413 | ||
11 | A' | 755 | 925 | 1.225 | 93 | 414 | ||
12 | A" | 905 | 906 | 1.002 | 93 | 415 | ||
13 | A" | 673 | 663 | 0.985 | 93 | 416 | ||
14 | A" | 670 | 658 | 0.981 | 93 | 417 | ||
15 | A" | 616 | 578 | 0.938 | 93 | 418 | ||
CH3CHO | Acetaldehyde | 1 | A' | 3156 | 3014 | 0.955 | 94 | 419 |
2 | A' | 3036 | 2923 | 0.963 | 94 | 420 | ||
3 | A' | 2886 | 2716 | 0.941 | 94 | 421 | ||
4 | A' | 1724 | 1743 | 1.011 | 94 | 422 | ||
5 | A' | 1520 | 1433 | 0.943 | 94 | 423 | ||
6 | A' | 1448 | 1395 | 0.964 | 94 | 424 | ||
7 | A' | 1425 | 1352 | 0.949 | 94 | 425 | ||
8 | A' | 1128 | 1114 | 0.987 | 94 | 426 | ||
9 | A' | 870 | 867 | 0.997 | 94 | 427 | ||
10 | A' | 481 | 509 | 1.059 | 94 | 428 | ||
11 | A" | 3088 | 2964 | 0.960 | 94 | 429 | ||
12 | A" | 1541 | 1431 | 0.929 | 94 | 430 | ||
13 | A" | 1154 | 1102 | 0.955 | 94 | 431 | ||
14 | A" | 806 | 764 | 0.948 | 94 | 432 | ||
15 | A" | 165 | 150 | 0.912 | 94 | 433 | ||
C2H4S | Thiirane | 1 | A1 | 3173 | 3014 | 0.950 | 95 | 434 |
2 | A1 | 1521 | 1457 | 0.958 | 95 | 435 | ||
5 | A1 | 567 | 627 | 1.107 | 95 | 436 | ||
11 | B1 | 848 | 824 | 0.972 | 95 | 437 | ||
12 | B2 | 3170 | 3013 | 0.951 | 95 | 438 | ||
14 | B2 | 1078 | 1051 | 0.974 | 95 | 439 | ||
B2H6 | Diborane | 1 | Ag | 2672 | 2530 | 0.947 | 96 | 440 |
2 | Ag | 2179 | 2088 | 0.958 | 96 | 441 | ||
3 | Ag | 1208 | 1183 | 0.980 | 96 | 442 | ||
4 | Ag | 794 | 790 | 0.995 | 96 | 443 | ||
5 | Au | 889 | 833 | 0.937 | 96 | 444 | ||
6 | B1g | 2760 | 2596 | 0.941 | 96 | 445 | ||
7 | B1g | 915 | 915 | 1.000 | 96 | 446 | ||
8 | B1u | 1954 | 1930 | 0.988 | 96 | 447 | ||
9 | B1u | 1011 | 973 | 0.962 | 96 | 448 | ||
10 | B2g | 1875 | 1760 | 0.939 | 96 | 449 | ||
11 | B2g | 884 | 860 | 0.973 | 96 | 450 | ||
12 | B2u | 2775 | 2609 | 0.940 | 96 | 451 | ||
13 | B2u | 988 | 949 | 0.961 | 96 | 452 | ||
14 | B2u | 371 | 369 | 0.995 | 96 | 453 | ||
15 | B3g | 1123 | 1020 | 0.908 | 96 | 454 | ||
16 | B3u | 2660 | 2520 | 0.947 | 96 | 455 | ||
17 | B3u | 1743 | 1603 | 0.920 | 96 | 456 | ||
18 | B3u | 1207 | 1172 | 0.972 | 96 | 457 | ||
C2H6 | Ethane | 1 | A1g | 3044 | 2954 | 0.971 | 97 | 458 |
2 | A1g | 1459 | 1388 | 0.951 | 97 | 459 | ||
3 | A1g | 971 | 995 | 1.025 | 97 | 460 | ||
4 | A1u | 304 | 289 | 0.949 | 97 | 461 | ||
5 | A2u | 3043 | 2896 | 0.952 | 97 | 462 | ||
6 | A2u | 1467 | 1379 | 0.940 | 97 | 463 | ||
7 | Eg | 3091 | 2969 | 0.961 | 97 | 464 | ||
8 | Eg | 1575 | 1468 | 0.932 | 97 | 465 | ||
9 | Eg | 1255 | 1190 | 0.948 | 97 | 466 | ||
10 | Eu | 3120 | 2985 | 0.957 | 97 | 467 | ||
11 | Eu | 1576 | 1469 | 0.932 | 97 | 468 | ||
12 | Eu | 853 | 822 | 0.963 | 97 | 469 | ||
Si2H6 | disilane | 1 | A1g | 2192 | 2152 | 0.982 | 98 | 470 |
2 | A1g | 891 | 909 | 1.020 | 98 | 471 | ||
3 | A1g | 404 | 434 | 1.075 | 98 | 472 | ||
4 | A1u | 142 | 131 | 0.921 | 98 | 473 | ||
5 | A2u | 2181 | 2154 | 0.988 | 98 | 474 | ||
6 | A2u | 831 | 844 | 1.016 | 98 | 475 | ||
7 | Eg | 2197 | 2155 | 0.981 | 98 | 476 | ||
8 | Eg | 942 | 929 | 0.986 | 98 | 477 | ||
9 | Eg | 631 | 625 | 0.991 | 98 | 478 | ||
10 | Eu | 2208 | 2179 | 0.987 | 98 | 479 | ||
11 | Eu | 950 | 940 | 0.989 | 98 | 480 | ||
12 | Eu | 400 | 379 | 0.949 | 98 | 481 | ||
C3H3NO | Oxazole | 1 | A' | 3347 | 3170 | 0.947 | 99 | 482 |
2 | A' | 3330 | 3144 | 0.944 | 99 | 483 | ||
3 | A' | 3311 | 3141 | 0.949 | 99 | 484 | ||
4 | A' | 1517 | 1537 | 1.013 | 99 | 485 | ||
5 | A' | 1461 | 1504 | 1.029 | 99 | 486 | ||
6 | A' | 1320 | 1324 | 1.003 | 99 | 487 | ||
7 | A' | 1261 | 1252 | 0.993 | 99 | 488 | ||
8 | A' | 1152 | 1139 | 0.988 | 99 | 489 | ||
9 | A' | 1040 | 1086 | 1.044 | 99 | 490 | ||
10 | A' | 1020 | 1078 | 1.057 | 99 | 491 | ||
11 | A' | 984 | 1046 | 1.063 | 99 | 492 | ||
12 | A' | 889 | 899 | 1.011 | 99 | 493 | ||
13 | A' | 875 | 854 | 0.976 | 99 | 494 | ||
14 | A" | 913 | 907 | 0.994 | 99 | 495 | ||
15 | A" | 844 | 830 | 0.984 | 99 | 496 | ||
16 | A" | 794 | 750 | 0.945 | 99 | 497 | ||
17 | A" | 656 | 647 | 0.987 | 99 | 498 | ||
18 | A" | 614 | 607 | 0.989 | 99 | 499 | ||
CH2ClCH2Cl | Ethane, 1,2-dichloro- | 1 | A | 3192 | 3005 | 0.942 | 100 | 500 |
2 | A | 3120 | 2957 | 0.948 | 100 | 501 | ||
3 | A | 1510 | 1433 | 0.949 | 100 | 502 | ||
4 | A | 1341 | 1315 | 0.980 | 100 | 503 | ||
5 | A | 1219 | 1207 | 0.990 | 100 | 504 | ||
6 | A | 1035 | 1027 | 0.992 | 100 | 505 | ||
7 | A | 931 | 948 | 1.019 | 100 | 506 | ||
8 | A | 606 | 669 | 1.104 | 100 | 507 | ||
9 | A | 255 | 272 | 1.066 | 100 | 508 | ||
10 | A | 104 | 125 | 1.198 | 100 | 509 | ||
11 | B | 3207 | 3005 | 0.937 | 100 | 510 | ||
12 | B | 3112 | 2957 | 0.950 | 100 | 511 | ||
13 | B | 1512 | 1436 | 0.950 | 100 | 512 | ||
14 | B | 1319 | 1292 | 0.979 | 100 | 513 | ||
15 | B | 1162 | 1146 | 0.987 | 100 | 514 | ||
16 | B | 879 | 890 | 1.012 | 100 | 515 | ||
17 | B | 624 | 693 | 1.110 | 100 | 516 | ||
18 | B | 394 | 410 | 1.040 | 100 | 517 | ||
C3H4N2 | 1H-Imidazole | 1 | A' | 3575 | 3517 | 0.984 | 101 | 518 |
2 | A' | 3314 | 3143 | 0.948 | 101 | 519 | ||
3 | A' | 3293 | 3123 | 0.948 | 101 | 520 | ||
4 | A' | 3287 | 3110 | 0.946 | 101 | 521 | ||
5 | A' | 1523 | 1448 | 0.951 | 101 | 522 | ||
6 | A' | 1455 | 1404 | 0.965 | 101 | 523 | ||
7 | A' | 1388 | 1328 | 0.957 | 101 | 524 | ||
8 | A' | 1310 | 1265 | 0.965 | 101 | 525 | ||
9 | A' | 1266 | 1188 | 0.938 | 101 | 526 | ||
10 | A' | 1151 | 1098 | 0.954 | 101 | 527 | ||
11 | A' | 1094 | 1062 | 0.971 | 101 | 528 | ||
12 | A' | 1080 | 1013 | 0.938 | 101 | 529 | ||
13 | A' | 1041 | 988 | 0.949 | 101 | 530 | ||
14 | A' | 948 | 923 | 0.974 | 101 | 531 | ||
15 | A' | 903 | 898 | 0.995 | 101 | 532 | ||
16 | A" | 902 | 831 | 0.922 | 101 | 533 | ||
17 | A" | 838 | 758 | 0.904 | 101 | 534 | ||
18 | A" | 771 | 674 | 0.874 | 101 | 535 | ||
19 | A" | 678 | 663 | 0.978 | 101 | 536 | ||
20 | A" | 656 | 621 | 0.947 | 101 | 537 | ||
21 | A" | 630 | 539 | 0.855 | 101 | 538 | ||
CH3CH2OH | Ethanol | 1 | A' | 3451 | 3653 | 1.059 | 102 | 539 |
2 | A' | 3128 | 2984 | 0.954 | 102 | 540 | ||
3 | A' | 3057 | 2939 | 0.961 | 102 | 541 | ||
4 | A' | 2978 | 2900 | 0.974 | 102 | 542 | ||
5 | A' | 1593 | 1490 | 0.936 | 102 | 543 | ||
6 | A' | 1573 | 1464 | 0.931 | 102 | 544 | ||
7 | A' | 1463 | 1412 | 0.965 | 102 | 545 | ||
8 | A' | 1454 | 1371 | 0.943 | 102 | 546 | ||
9 | A' | 1287 | 1256 | 0.976 | 102 | 547 | ||
10 | A' | 1107 | 1091 | 0.985 | 102 | 548 | ||
11 | A' | 994 | 1028 | 1.034 | 102 | 549 | ||
12 | A' | 890 | 888 | 0.998 | 102 | 550 | ||
13 | A' | 387 | 417 | 1.077 | 102 | 551 | ||
14 | A" | 3135 | 2991 | 0.954 | 102 | 552 | ||
15 | A" | 3003 | 2910 | 0.969 | 102 | 553 | ||
16 | A" | 1552 | 1446 | 0.932 | 102 | 554 | ||
17 | A" | 1322 | 1275 | 0.965 | 102 | 555 | ||
18 | A" | 1172 | 1161 | 0.991 | 102 | 556 | ||
19 | A" | 853 | 812 | 0.951 | 102 | 557 | ||
20 | A" | 309 | 251 | 0.811 | 102 | 558 | ||
21 | A" | 236 | 200 | 0.848 | 102 | 559 | ||
CH3OCH3 | Dimethyl ether | 1 | A1 | 3129 | 2996 | 0.958 | 103 | 560 |
2 | A1 | 2982 | 2817 | 0.945 | 103 | 561 | ||
3 | A1 | 1589 | 1464 | 0.921 | 103 | 562 | ||
4 | A1 | 1523 | 1452 | 0.953 | 103 | 563 | ||
5 | A1 | 1244 | 1244 | 1.000 | 103 | 564 | ||
6 | A1 | 879 | 928 | 1.056 | 103 | 565 | ||
7 | A1 | 390 | 418 | 1.072 | 103 | 566 | ||
8 | A2 | 3017 | 2952 | 0.979 | 103 | 567 | ||
9 | A2 | 1548 | 1464 | 0.945 | 103 | 568 | ||
10 | A2 | 1139 | 1150 | 1.009 | 103 | 569 | ||
11 | A2 | 246 | 203 | 0.827 | 103 | 570 | ||
12 | B1 | 3015 | 2925 | 0.970 | 103 | 571 | ||
13 | B1 | 1557 | 1464 | 0.940 | 103 | 572 | ||
14 | B1 | 1172 | 1179 | 1.006 | 103 | 573 | ||
15 | B1 | 243 | 242 | 0.995 | 103 | 574 | ||
16 | B2 | 3126 | 2996 | 0.958 | 103 | 575 | ||
17 | B2 | 2971 | 2817 | 0.948 | 103 | 576 | ||
18 | B2 | 1571 | 1464 | 0.932 | 103 | 577 | ||
19 | B2 | 1478 | 1452 | 0.983 | 103 | 578 | ||
20 | B2 | 1140 | 1227 | 1.076 | 103 | 579 | ||
21 | B2 | 1070 | 1102 | 1.030 | 103 | 580 | ||
CH3CH2SH | ethanethiol | 1 | A' | 3117 | 2966 | 0.952 | 104 | 581 |
1 | A | 3161 | 2980 | 0.943 | 104 | 582 | ||
2 | A | 3127 | 2967 | 0.949 | 104 | 583 | ||
2 | A' | 3092 | 2872 | 0.929 | 104 | 584 | ||
3 | A' | 3050 | 2872 | 0.942 | 104 | 585 | ||
3 | A | 3106 | 2930 | 0.943 | 104 | 586 | ||
4 | A | 3093 | 2902 | 0.938 | 104 | 587 | ||
4 | A' | 2467 | 2580 | 1.046 | 104 | 588 | ||
5 | A' | 1571 | 1453 | 0.925 | 104 | 589 | ||
5 | A | 3040 | 2875 | 0.946 | 104 | 590 | ||
6 | A | 2459 | 2591 | 1.054 | 104 | 591 | ||
6 | A' | 1535 | 1453 | 0.947 | 104 | 592 | ||
7 | A' | 1466 | 1385 | 0.945 | 104 | 593 | ||
7 | A | 1567 | 1462 | 0.933 | 104 | 594 | ||
8 | A | 1560 | 1452 | 0.931 | 104 | 595 | ||
8 | A' | 1316 | 1309 | 0.995 | 104 | 596 | ||
9 | A' | 1117 | 1097 | 0.982 | 104 | 597 | ||
9 | A | 1533 | 1437 | 0.937 | 104 | 598 | ||
10 | A | 1466 | 1377 | 0.940 | 104 | 599 | ||
10 | A' | 987 | 978 | 0.990 | 104 | 600 | ||
11 | A' | 832 | 870 | 1.045 | 104 | 601 | ||
11 | A | 1321 | 1269 | 0.961 | 104 | 602 | ||
12 | A | 1308 | 1246 | 0.952 | 104 | 603 | ||
12 | A' | 619 | 660 | 1.067 | 104 | 604 | ||
13 | A' | 298 | 332 | 1.114 | 104 | 605 | ||
13 | A | 1129 | 1093 | 0.968 | 104 | 606 | ||
14 | A | 1078 | 1051 | 0.975 | 104 | 607 | ||
14 | A" | 3162 | 2966 | 0.938 | 104 | 608 | ||
15 | A" | 3123 | 2930 | 0.938 | 104 | 609 | ||
15 | A | 977 | 970 | 0.993 | 104 | 610 | ||
16 | A | 874 | 867 | 0.992 | 104 | 611 | ||
16 | A" | 1562 | 1453 | 0.930 | 104 | 612 | ||
17 | A" | 1307 | 1269 | 0.971 | 104 | 613 | ||
17 | A | 738 | 735 | 0.996 | 104 | 614 | ||
18 | A | 609 | 658 | 1.081 | 104 | 615 | ||
18 | A" | 1057 | 1049 | 0.992 | 104 | 616 | ||
19 | A" | 802 | 745 | 0.929 | 104 | 617 | ||
19 | A | 319 | 319 | 1.001 | 104 | 618 | ||
20 | A | 261 | 104 | 619 | ||||
21 | A | 193 | 104 | 620 | ||||
CHCCH2CH3 | 1-Butyne | 1 | A' | 3486 | 3332 | 0.956 | 105 | 621 |
2 | A' | 3125 | 2988 | 0.956 | 105 | 622 | ||
3 | A' | 3055 | 105 | 623 | ||||
4 | A' | 3042 | 105 | 624 | ||||
5 | A' | 2219 | 2116 | 0.953 | 105 | 625 | ||
6 | A' | 1570 | 1470 | 0.936 | 105 | 626 | ||
7 | A' | 1535 | 1446 | 0.942 | 105 | 627 | ||
8 | A' | 1458 | 1385 | 0.950 | 105 | 628 | ||
9 | A' | 1367 | 1322 | 0.967 | 105 | 629 | ||
10 | A' | 1114 | 1070 | 0.961 | 105 | 630 | ||
11 | A' | 993 | 1008 | 1.015 | 105 | 631 | ||
12 | A' | 836 | 840 | 1.005 | 105 | 632 | ||
13 | A' | 714 | 634 | 0.887 | 105 | 633 | ||
14 | A' | 532 | 509 | 0.957 | 105 | 634 | ||
15 | A' | 204 | 197 | 0.965 | 105 | 635 | ||
16 | A" | 3137 | 2988 | 0.952 | 105 | 636 | ||
17 | A" | 3074 | 2939 | 0.956 | 105 | 637 | ||
18 | A" | 1564 | 1462 | 0.935 | 105 | 638 | ||
19 | A" | 1334 | 1261 | 0.946 | 105 | 639 | ||
20 | A" | 1143 | 1090 | 0.954 | 105 | 640 | ||
21 | A" | 803 | 782 | 0.974 | 105 | 641 | ||
22 | A" | 711 | 630 | 0.886 | 105 | 642 | ||
23 | A" | 370 | 344 | 0.928 | 105 | 643 | ||
24 | A" | 219 | 213 | 0.973 | 105 | 644 | ||
C4H6 | Bicyclo[1.1.0]butane | 1 | A1 | 3308 | 3131 | 0.947 | 106 | 645 |
2 | A1 | 3201 | 3044 | 0.951 | 106 | 646 | ||
3 | A1 | 3100 | 2935 | 0.947 | 106 | 647 | ||
4 | A1 | 1556 | 1501 | 0.965 | 106 | 648 | ||
5 | A1 | 1254 | 1266 | 1.010 | 106 | 649 | ||
6 | A1 | 1104 | 1081 | 0.979 | 106 | 650 | ||
7 | A1 | 853 | 839 | 0.984 | 106 | 651 | ||
8 | A1 | 785 | 657 | 0.837 | 106 | 652 | ||
9 | A1 | 439 | 423 | 0.963 | 106 | 653 | ||
10 | A2 | 1191 | 1172 | 0.984 | 106 | 654 | ||
11 | A2 | 1108 | 1063 | 0.959 | 106 | 655 | ||
12 | A2 | 952 | 909 | 0.955 | 106 | 656 | ||
13 | A2 | 807 | 838 | 1.039 | 106 | 657 | ||
14 | B1 | 3289 | 3120 | 0.948 | 106 | 658 | ||
15 | B1 | 1169 | 1110 | 0.950 | 106 | 659 | ||
16 | B1 | 1162 | 1092 | 0.940 | 106 | 660 | ||
17 | B1 | 1016 | 980 | 0.964 | 106 | 661 | ||
18 | B1 | 741 | 737 | 0.994 | 106 | 662 | ||
19 | B2 | 3203 | 3044 | 0.950 | 106 | 663 | ||
20 | B2 | 3104 | 2969 | 0.957 | 106 | 664 | ||
21 | B2 | 1524 | 1485 | 0.974 | 106 | 665 | ||
22 | B2 | 1284 | 1261 | 0.982 | 106 | 666 | ||
23 | B2 | 1074 | 1081 | 1.006 | 106 | 667 | ||
24 | B2 | 948 | 935 | 0.987 | 106 | 668 | ||
C3H6O | 2-Propen-1-ol | 1 | A | 3457 | 3675 | 1.063 | 107 | 669 |
2 | A | 3227 | 3102 | 0.961 | 107 | 670 | ||
3 | A | 3174 | 3022 | 0.952 | 107 | 671 | ||
4 | A | 3143 | 2995 | 0.953 | 107 | 672 | ||
5 | A | 3001 | 2934 | 0.978 | 107 | 673 | ||
6 | A | 2959 | 2866 | 0.969 | 107 | 674 | ||
7 | A | 1711 | 1654 | 0.967 | 107 | 675 | ||
8 | A | 1569 | 1453 | 0.926 | 107 | 676 | ||
9 | A | 1508 | 1414 | 0.938 | 107 | 677 | ||
10 | A | 1447 | 1384 | 0.956 | 107 | 678 | ||
11 | A | 1342 | 1320 | 0.984 | 107 | 679 | ||
12 | A | 1281 | 1293 | 1.009 | 107 | 680 | ||
13 | A | 1238 | 1191 | 0.962 | 107 | 681 | ||
14 | A | 1154 | 1132 | 0.980 | 107 | 682 | ||
15 | A | 1047 | 1110 | 1.060 | 107 | 683 | ||
16 | A | 1014 | 1038 | 1.024 | 107 | 684 | ||
17 | A | 975 | 995 | 1.021 | 107 | 685 | ||
18 | A | 968 | 919 | 0.950 | 107 | 686 | ||
19 | A | 909 | 885 | 0.973 | 107 | 687 | ||
20 | A | 635 | 606 | 0.955 | 107 | 688 | ||
22 | A | 302 | 377 | 1.249 | 107 | 689 | ||
23 | A | 282 | 277 | 0.983 | 107 | 690 | ||
24 | A | 103 | 188 | 1.820 | 107 | 691 | ||
CH3CH2CHO | Propanal | 1 | A' | 3132 | 2981 | 0.952 | 108 | 692 |
2 | A' | 3063 | 2904 | 0.948 | 108 | 693 | ||
3 | A' | 3024 | 2895 | 0.957 | 108 | 694 | ||
4 | A' | 2894 | 2809 | 0.971 | 108 | 695 | ||
5 | A' | 1710 | 1743 | 1.019 | 108 | 696 | ||
6 | A' | 1566 | 1460 | 0.933 | 108 | 697 | ||
7 | A' | 1503 | 1416 | 0.942 | 108 | 698 | ||
8 | A' | 1468 | 1390 | 0.947 | 108 | 699 | ||
9 | A' | 1431 | 1376 | 0.962 | 108 | 700 | ||
10 | A' | 1356 | 1335 | 0.985 | 108 | 701 | ||
11 | A' | 1115 | 1093 | 0.981 | 108 | 702 | ||
12 | A' | 1012 | 993 | 0.982 | 108 | 703 | ||
13 | A' | 843 | 848 | 1.005 | 108 | 704 | ||
14 | A' | 674 | 668 | 0.992 | 108 | 705 | ||
15 | A' | 263 | 271 | 1.031 | 108 | 706 | ||
16 | A" | 3132 | 2992 | 0.955 | 108 | 707 | ||
17 | A" | 3050 | 2942 | 0.965 | 108 | 708 | ||
18 | A" | 1567 | 1451 | 0.926 | 108 | 709 | ||
19 | A" | 1313 | 1250 | 0.952 | 108 | 710 | ||
20 | A" | 1165 | 1118 | 0.960 | 108 | 711 | ||
21 | A" | 924 | 892 | 0.965 | 108 | 712 | ||
22 | A" | 693 | 660 | 0.952 | 108 | 713 | ||
23 | A" | 236 | 220 | 0.931 | 108 | 714 | ||
24 | A" | 119 | 135 | 1.130 | 108 | 715 | ||
C3H6O | Oxetane | 1 | A1 | 3100 | 2959 | 0.955 | 109 | 716 |
2 | A1 | 3064 | 2930 | 0.956 | 109 | 717 | ||
3 | A1 | 1594 | 1473 | 0.924 | 109 | 718 | ||
4 | A1 | 1531 | 1461 | 0.955 | 109 | 719 | ||
5 | A1 | 1361 | 1342 | 0.986 | 109 | 720 | ||
6 | A1 | 997 | 1134 | 1.137 | 109 | 721 | ||
7 | A1 | 857 | 1018 | 1.188 | 109 | 722 | ||
8 | A1 | 787 | 908 | 1.153 | 109 | 723 | ||
9 | A2 | 3107 | 3000 | 0.965 | 109 | 724 | ||
10 | A2 | 1273 | 1283 | 1.008 | 109 | 725 | ||
11 | A2 | 1124 | 1185 | 1.054 | 109 | 726 | ||
12 | A2 | 868 | 986 | 1.136 | 109 | 727 | ||
13 | B1 | 3160 | 3007 | 0.952 | 109 | 728 | ||
14 | B1 | 3106 | 2940 | 0.947 | 109 | 729 | ||
15 | B1 | 1208 | 1225 | 1.014 | 109 | 730 | ||
16 | B1 | 1082 | 1142 | 1.056 | 109 | 731 | ||
17 | B1 | 756 | 836 | 1.105 | 109 | 732 | ||
18 | B1 | 71 | 90 | 1.267 | 109 | 733 | ||
19 | B2 | 3054 | 2966 | 0.971 | 109 | 734 | ||
20 | B2 | 1563 | 1508 | 0.965 | 109 | 735 | ||
21 | B2 | 1300 | 1458 | 1.121 | 109 | 736 | ||
22 | B2 | 1275 | 1363 | 1.069 | 109 | 737 | ||
23 | B2 | 971 | 1228 | 1.265 | 109 | 738 | ||
24 | B2 | 914 | 936 | 1.024 | 109 | 739 | ||
CH3OCH2CN | Methoxyacetonitrile | 1 | A | 3152 | 3018 | 0.957 | 110 | 740 |
2 | A | 3115 | 2985 | 0.958 | 110 | 741 | ||
3 | A | 3064 | 2958 | 0.965 | 110 | 742 | ||
4 | A | 3007 | 2945 | 0.979 | 110 | 743 | ||
5 | A | 3004 | 2922 | 0.973 | 110 | 744 | ||
6 | A | 2304 | 2245 | 0.974 | 110 | 745 | ||
7 | A | 1576 | 1472 | 0.934 | 110 | 746 | ||
8 | A | 1551 | 1452 | 0.936 | 110 | 747 | ||
9 | A | 1529 | 1439 | 0.941 | 110 | 748 | ||
10 | A | 1499 | 1431 | 0.955 | 110 | 749 | ||
11 | A | 1383 | 1368 | 0.989 | 110 | 750 | ||
12 | A | 1313 | 1287 | 0.980 | 110 | 751 | ||
13 | A | 1191 | 1199 | 1.007 | 110 | 752 | ||
14 | A | 1155 | 1161 | 1.005 | 110 | 753 | ||
15 | A | 1076 | 1127 | 1.047 | 110 | 754 | ||
16 | A | 1026 | 1016 | 0.991 | 110 | 755 | ||
17 | A | 897 | 925 | 1.031 | 110 | 756 | ||
18 | A | 872 | 890 | 1.021 | 110 | 757 | ||
19 | A | 613 | 586 | 0.956 | 110 | 758 | ||
20 | A | 440 | 404 | 0.919 | 110 | 759 | ||
21 | A | 377 | 347 | 0.921 | 110 | 760 | ||
22 | A | 259 | 243 | 0.939 | 110 | 761 | ||
23 | A | 188 | 170 | 0.906 | 110 | 762 | ||
24 | A | 125 | 113 | 0.900 | 110 | 763 | ||
C3H8 | Propane | 1 | A1 | 3104 | 2977 | 0.959 | 111 | 764 |
2 | A1 | 3040 | 2962 | 0.974 | 111 | 765 | ||
3 | A1 | 3036 | 2887 | 0.951 | 111 | 766 | ||
4 | A1 | 1577 | 1476 | 0.936 | 111 | 767 | ||
5 | A1 | 1553 | 1462 | 0.941 | 111 | 768 | ||
6 | A1 | 1467 | 1392 | 0.949 | 111 | 769 | ||
7 | A1 | 1201 | 1158 | 0.964 | 111 | 770 | ||
8 | A1 | 861 | 869 | 1.009 | 111 | 771 | ||
9 | A1 | 365 | 369 | 1.010 | 111 | 772 | ||
10 | A2 | 3095 | 2967 | 0.959 | 111 | 773 | ||
11 | A2 | 1559 | 1451 | 0.931 | 111 | 774 | ||
12 | A2 | 1354 | 1278 | 0.944 | 111 | 775 | ||
13 | A2 | 943 | 940 | 0.996 | 111 | 776 | ||
14 | A2 | 224 | 216 | 0.966 | 111 | 777 | ||
15 | B1 | 3111 | 2973 | 0.956 | 111 | 778 | ||
16 | B1 | 3064 | 2968 | 0.969 | 111 | 779 | ||
17 | B1 | 1578 | 1472 | 0.933 | 111 | 780 | ||
18 | B1 | 1244 | 1192 | 0.958 | 111 | 781 | ||
19 | B1 | 764 | 748 | 0.979 | 111 | 782 | ||
20 | B1 | 270 | 268 | 0.993 | 111 | 783 | ||
21 | B2 | 3100 | 2968 | 0.957 | 111 | 784 | ||
22 | B2 | 3033 | 2887 | 0.952 | 111 | 785 | ||
23 | B2 | 1565 | 1464 | 0.936 | 111 | 786 | ||
24 | B2 | 1448 | 1378 | 0.952 | 111 | 787 | ||
25 | B2 | 1386 | 1338 | 0.965 | 111 | 788 | ||
26 | B2 | 1042 | 1054 | 1.012 | 111 | 789 | ||
27 | B2 | 953 | 922 | 0.968 | 111 | 790 | ||
CH3CHClCH3 | Propane, 2-chloro- | 1 | A' | 3157 | 3005 | 0.952 | 112 | 791 |
2 | A' | 3131 | 2955 | 0.944 | 112 | 792 | ||
3 | A' | 3112 | 2927 | 0.941 | 112 | 793 | ||
4 | A' | 3044 | 2878 | 0.945 | 112 | 794 | ||
5 | A' | 1571 | 1472 | 0.937 | 112 | 795 | ||
6 | A' | 1557 | 1454 | 0.934 | 112 | 796 | ||
7 | A' | 1470 | 1390 | 0.946 | 112 | 797 | ||
8 | A' | 1279 | 1270 | 0.993 | 112 | 798 | ||
9 | A' | 1212 | 1163 | 0.959 | 112 | 799 | ||
10 | A' | 1088 | 1065 | 0.979 | 112 | 800 | ||
11 | A' | 878 | 888 | 1.011 | 112 | 801 | ||
12 | A' | 574 | 633 | 1.102 | 112 | 802 | ||
13 | A' | 406 | 418 | 1.031 | 112 | 803 | ||
14 | A' | 324 | 336 | 1.038 | 112 | 804 | ||
15 | A' | 269 | 253 | 0.940 | 112 | 805 | ||
16 | A" | 3141 | 2997 | 0.954 | 112 | 806 | ||
17 | A" | 3112 | 2985 | 0.959 | 112 | 807 | ||
18 | A" | 3039 | 2947 | 0.970 | 112 | 808 | ||
19 | A" | 1550 | 1472 | 0.950 | 112 | 809 | ||
20 | A" | 1543 | 1454 | 0.943 | 112 | 810 | ||
21 | A" | 1454 | 1377 | 0.947 | 112 | 811 | ||
22 | A" | 1385 | 1334 | 0.963 | 112 | 812 | ||
23 | A" | 1148 | 1123 | 0.978 | 112 | 813 | ||
24 | A" | 983 | 972 | 0.989 | 112 | 814 | ||
25 | A" | 965 | 936 | 0.970 | 112 | 815 | ||
26 | A" | 305 | 317 | 1.040 | 112 | 816 | ||
27 | A" | 246 | 276 | 1.123 | 112 | 817 | ||
C6H6 | Benzene | 1 | A1g | 3214 | 3062 | 0.953 | 113 | 818 |
2 | A1g | 1007 | 992 | 0.985 | 113 | 819 | ||
3 | A2g | 1428 | 1326 | 0.929 | 113 | 820 | ||
4 | A2u | 697 | 673 | 0.965 | 113 | 821 | ||
5 | B1u | 3172 | 3068 | 0.967 | 113 | 822 | ||
6 | B1u | 1055 | 1010 | 0.957 | 113 | 823 | ||
7 | B2g | 1041 | 995 | 0.956 | 113 | 824 | ||
8 | B2g | 746 | 703 | 0.943 | 113 | 825 | ||
9 | B2u | 1325 | 1310 | 0.989 | 113 | 826 | ||
10 | B2u | 1222 | 1150 | 0.941 | 113 | 827 | ||
11 | E1g | 877 | 849 | 0.968 | 113 | 828 | ||
12 | E1u | 3200 | 3063 | 0.957 | 113 | 829 | ||
13 | E1u | 1533 | 1486 | 0.970 | 113 | 830 | ||
14 | E1u | 1062 | 1038 | 0.977 | 113 | 831 | ||
15 | E2g | 3182 | 3047 | 0.958 | 113 | 832 | ||
16 | E2g | 1619 | 1596 | 0.986 | 113 | 833 | ||
17 | E2g | 1233 | 1178 | 0.956 | 113 | 834 | ||
18 | E2g | 635 | 606 | 0.955 | 113 | 835 | ||
19 | E2u | 1003 | 975 | 0.972 | 113 | 836 | ||
20 | E2u | 415 | 410 | 0.988 | 113 | 837 | ||
C4H8 | cyclobutane | 1 | A1 | 3122 | 2951 | 0.945 | 114 | 838 |
2 | A1 | 3084 | 2862 | 0.928 | 114 | 839 | ||
3 | A1 | 1559 | 1468 | 0.941 | 114 | 840 | ||
4 | A1 | 1174 | 1153 | 0.982 | 114 | 841 | ||
5 | A1 | 984 | 1004 | 1.021 | 114 | 842 | ||
6 | A1 | 193 | 199 | 1.032 | 114 | 843 | ||
7 | A2 | 1281 | 1260 | 0.984 | 114 | 844 | ||
8 | A2 | 998 | 941 | 0.943 | 114 | 845 | ||
9 | B1 | 1283 | 1231 | 0.959 | 114 | 846 | ||
10 | B1 | 1170 | 1142 | 0.976 | 114 | 847 | ||
11 | B1 | 914 | 928 | 1.015 | 114 | 848 | ||
12 | B2 | 3156 | 2973 | 0.942 | 114 | 849 | ||
13 | B2 | 3075 | 2934 | 0.954 | 114 | 850 | ||
14 | B2 | 1534 | 1440 | 0.938 | 114 | 851 | ||
15 | B2 | 899 | 883 | 0.982 | 114 | 852 | ||
16 | B2 | 628 | 625 | 0.995 | 114 | 853 | ||
17 | E | 3136 | 2959 | 0.944 | 114 | 854 | ||
18 | E | 3077 | 2862 | 0.930 | 114 | 855 | ||
19 | E | 1525 | 1441 | 0.945 | 114 | 856 | ||
20 | E | 1306 | 1252 | 0.959 | 114 | 857 | ||
21 | E | 1256 | 1217 | 0.969 | 114 | 858 | ||
22 | E | 887 | 893 | 1.007 | 114 | 859 | ||
23 | E | 747 | 746 | 0.998 | 114 | 860 | ||
CH3CH2CH2CN | Butanenitrile | 1 | A' | 3116 | 2977 | 0.956 | 115 | 861 |
2 | A' | 3068 | 2895 | 0.944 | 115 | 862 | ||
3 | A' | 3047 | 2888 | 0.948 | 115 | 863 | ||
4 | A' | 3042 | 2883 | 0.948 | 115 | 864 | ||
5 | A' | 2309 | 2263 | 0.980 | 115 | 865 | ||
6 | A' | 1570 | 1472 | 0.938 | 115 | 866 | ||
7 | A' | 1552 | 1457 | 0.939 | 115 | 867 | ||
8 | A' | 1527 | 1438 | 0.941 | 115 | 868 | ||
9 | A' | 1465 | 1393 | 0.951 | 115 | 869 | ||
10 | A' | 1388 | 1346 | 0.970 | 115 | 870 | ||
11 | A' | 1339 | 1334 | 0.996 | 115 | 871 | ||
12 | A' | 1128 | 1100 | 0.976 | 115 | 872 | ||
13 | A' | 1021 | 1053 | 1.032 | 115 | 873 | ||
14 | A' | 948 | 920 | 0.971 | 115 | 874 | ||
15 | A' | 882 | 842 | 0.955 | 115 | 875 | ||
16 | A' | 568 | 551 | 0.970 | 115 | 876 | ||
17 | A' | 356 | 358 | 1.006 | 115 | 877 | ||
18 | A' | 181 | 115 | 878 | ||||
19 | A" | 3125 | 2986 | 0.956 | 115 | 879 | ||
20 | A" | 3097 | 2964 | 0.957 | 115 | 880 | ||
21 | A" | 3080 | 2950 | 0.958 | 115 | 881 | ||
22 | A" | 1570 | 1469 | 0.936 | 115 | 882 | ||
23 | A" | 1364 | 1267 | 0.929 | 115 | 883 | ||
24 | A" | 1305 | 1234 | 0.946 | 115 | 884 | ||
25 | A" | 1168 | 1083 | 0.927 | 115 | 885 | ||
26 | A" | 903 | 871 | 0.965 | 115 | 886 | ||
27 | A" | 757 | 764 | 1.009 | 115 | 887 | ||
28 | A" | 456 | 370 | 0.811 | 115 | 888 | ||
29 | A" | 245 | 115 | 889 | ||||
30 | A" | 102 | 115 | 890 | ||||
C3H6O3 | 1,3,5-Trioxane | 1 | A1 | 3184 | 3020 | 0.948 | 116 | 891 |
2 | A1 | 2962 | 2855 | 0.964 | 116 | 892 | ||
3 | A1 | 1555 | 1477 | 0.950 | 116 | 893 | ||
4 | A1 | 1204 | 1168 | 0.970 | 116 | 894 | ||
5 | A1 | 930 | 970 | 1.043 | 116 | 895 | ||
6 | A1 | 688 | 749 | 1.089 | 116 | 896 | ||
7 | A1 | 440 | 476 | 1.083 | 116 | 897 | ||
8 | A2 | 1380 | 116 | 898 | ||||
9 | A2 | 1228 | 1255 | 1.022 | 116 | 899 | ||
10 | A2 | 853 | 116 | 900 | ||||
11 | E | 3178 | 3020 | 0.950 | 116 | 901 | ||
12 | E | 2945 | 2855 | 0.970 | 116 | 902 | ||
13 | E | 1537 | 1477 | 0.961 | 116 | 903 | ||
14 | E | 1435 | 1412 | 0.984 | 116 | 904 | ||
15 | E | 1315 | 1309 | 0.996 | 116 | 905 | ||
16 | E | 1113 | 1168 | 1.049 | 116 | 906 | ||
17 | E | 1026 | 1068 | 1.041 | 116 | 907 | ||
18 | E | 891 | 935 | 1.049 | 116 | 908 | ||
19 | E | 489 | 524 | 1.072 | 116 | 909 | ||
20 | E | 289 | 307 | 1.061 | 116 | 910 | ||
CH3CH2CH2CH3 | Butane | Ag | 421 | 1442 | 3.427 | 117 | 911 | |
Ag | 836 | 1151 | 1.377 | 117 | 912 | |||
Au | 1328 | 1257 | 0.947 | 117 | 913 | |||
Bg | 1568 | 1300 | 0.829 | 117 | 914 | |||
Bu | 3035 | 2870 | 0.946 | 117 | 915 | |||
Bu | 3039 | 1461 | 0.481 | 117 | 916 | |||
Bu | 3105 | 964 | 0.310 | 117 | 917 | |||
C8H8 | cubane | 1 | A1g | 3184 | 2995 | 0.941 | 118 | 918 |
2 | A1g | 1003 | 1002 | 0.999 | 118 | 919 | ||
3 | A2u | 3135 | 2978 | 0.950 | 118 | 920 | ||
4 | A2u | 1079 | 839 | 0.778 | 118 | 921 | ||
5 | Eg | 1119 | 1083 | 0.968 | 118 | 922 | ||
6 | Eg | 935 | 912 | 0.975 | 118 | 923 | ||
7 | Eu | 1230 | 1151 | 0.936 | 118 | 924 | ||
8 | Eu | 645 | 617 | 0.957 | 118 | 925 | ||
9 | T1g | 1190 | 1130 | 0.950 | 118 | 926 | ||
10 | T1u | 3157 | 2978 | 0.943 | 118 | 927 | ||
11 | T1u | 1259 | 1230 | 0.977 | 118 | 928 | ||
12 | T1u | 874 | 853 | 0.976 | 118 | 929 | ||
13 | T2g | 3146 | 2970 | 0.944 | 118 | 930 | ||
14 | T2g | 1226 | 1182 | 0.964 | 118 | 931 | ||
15 | T2g | 847 | 821 | 0.969 | 118 | 932 | ||
16 | T2g | 706 | 665 | 0.941 | 118 | 933 | ||
17 | T2u | 1079 | 1036 | 0.960 | 118 | 934 | ||
18 | T2u | 855 | 829 | 0.970 | 118 | 935 |
450 | |||||||||||||||||||||||||||||||||||||||||||
400 | |||||||||||||||||||||||||||||||||||||||||||
350 | |||||||||||||||||||||||||||||||||||||||||||
300 | |||||||||||||||||||||||||||||||||||||||||||
250 | |||||||||||||||||||||||||||||||||||||||||||
200 | |||||||||||||||||||||||||||||||||||||||||||
150 | |||||||||||||||||||||||||||||||||||||||||||
100 | |||||||||||||||||||||||||||||||||||||||||||
50 | |||||||||||||||||||||||||||||||||||||||||||
0 | |||||||||||||||||||||||||||||||||||||||||||
0.70 | 0.75 | 0.80 | 0.85 | 0.90 | 0.95 | 1.00 | 1.05 | 1.10 | 1.15 | 1.20 | 1.25 | 1.30 | 1.35 | ||||||||||||||||||||||||||||||
Ratio of experimental frequency to calculated frequency |