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 | ||
0.954 ± 0.059 | 102 | 765 | cccbdb |
Formula | Name | Mode | Symmetry | Frequency | Count | |||
---|---|---|---|---|---|---|---|---|
Theory | Experiment | ratio | molecules | vibrations | ||||
H2 | Hydrogen diatomic | 1 | Σg | 4476 | 4161 | 0.930 | 1 | 1 |
LiH | Lithium Hydride | 1 | Σ | 1422 | 1360 | 0.956 | 2 | 2 |
Na2 | Sodium diatomic | 1 | Σg | 154 | 158 | 1.026 | 3 | 3 |
BeH | beryllium monohydride | 1 | Σ | 2103 | 1987 | 0.945 | 4 | 4 |
MgH | magnesium monohydride | 1 | Σ | 1437 | 1432 | 0.996 | 5 | 5 |
BH | Boron monohydride | 1 | Σ | 2402 | 2269 | 0.945 | 6 | 6 |
SiH | Silylidyne | 1 | Σ | 2045 | 1971 | 0.964 | 7 | 7 |
CN | Cyano radical | 1 | Σ | 2100 | 2042 | 0.972 | 8 | 8 |
N2 | Nitrogen diatomic | 1 | Σg | 2355 | 2330 | 0.989 | 9 | 9 |
1 | Σg | 1754 | 1733 | 0.988 | 9 | 10 | ||
PH | phosphorus monohydride | 1 | Σ | 2376 | 2276 | 0.958 | 10 | 11 |
P2 | Phosphorus diatomic | 1 | Σg | 758 | 775 | 1.023 | 11 | 12 |
OH | Hydroxyl radical | 1 | Σ | 3737 | 3570 | 0.955 | 12 | 13 |
LiO | lithium oxide | 1 | Σ | 788 | 799 | 1.014 | 13 | 14 |
BO | boron monoxide | 1 | Σ | 1870 | 1862 | 0.996 | 14 | 15 |
CO | Carbon monoxide | 1 | Σ | 2167 | 2143 | 0.989 | 15 | 16 |
NaO | sodium monoxide | 1 | Σ | 476 | 16 | 17 | ||
HS | Mercapto radical | 1 | Σ | 2702 | 2599 | 0.962 | 17 | 18 |
SO | Sulfur monoxide | 1 | Σ | 1080 | 1138 | 1.054 | 18 | 19 |
1 | Σ | 1042 | 1054 | 1.011 | 18 | 20 | ||
S2 | Sulfur diatomic | 1 | Σg | 686 | 720 | 1.050 | 19 | 21 |
HF | Hydrogen fluoride | 1 | Σ | 4118 | 3961 | 0.962 | 20 | 22 |
LiF | lithium fluoride | 1 | Σ | 881 | 896 | 1.017 | 21 | 23 |
CF | Fluoromethylidyne | 1 | Σ | 1301 | 1286 | 0.988 | 22 | 24 |
F2 | Fluorine diatomic | 1 | Σg | 997 | 894 | 0.896 | 23 | 25 |
NaF | sodium fluoride | 1 | Σ | 528 | 529 | 1.001 | 24 | 26 |
SiF | silicon monofluoride | 1 | Σ | 810 | 848 | 1.046 | 25 | 27 |
SF | Monosulfur monofluoride | 1 | Σ | 805 | 829 | 1.030 | 26 | 28 |
HCl | Hydrogen chloride | 1 | Σ | 2980 | 2886 | 0.968 | 27 | 29 |
LiCl | lithium chloride | 1 | Σ | 628 | 634 | 1.010 | 28 | 30 |
ClF | Chlorine monofluoride | 1 | Σ | 763 | 773 | 1.014 | 29 | 31 |
NaCl | Sodium Chloride | 1 | Σ | 351 | 361 | 1.030 | 30 | 32 |
AlCl | Aluminum monochloride | 1 | Σ | 467 | 478 | 1.022 | 31 | 33 |
SCl | sulfur monochloride | 1 | Σ | 552 | 577 | 1.045 | 32 | 34 |
Cl2 | Chlorine diatomic | 1 | Σg | 533 | 554 | 1.039 | 33 | 35 |
MgH2 | magnesium dihydride | 2 | Σu | 1652 | 1572 | 0.952 | 34 | 36 |
3 | Πu | 471 | 440 | 0.934 | 34 | 37 | ||
NH2 | Amino radical | 1 | A1 | 3385 | 3219 | 0.951 | 35 | 38 |
2 | A1 | 1520 | 1497 | 0.985 | 35 | 39 | ||
3 | B2 | 3484 | 3301 | 0.947 | 35 | 40 | ||
HCN | Hydrogen cyanide | 1 | Σ | 3474 | 3312 | 0.953 | 36 | 41 |
2 | Σ | 2139 | 2089 | 0.977 | 36 | 42 | ||
3 | Π | 756 | 712 | 0.941 | 36 | 43 | ||
H2O | Water | 1 | A1 | 3822 | 3657 | 0.957 | 37 | 44 |
2 | A1 | 1615 | 1595 | 0.988 | 37 | 45 | ||
3 | B2 | 3937 | 3756 | 0.954 | 37 | 46 | ||
HBO | Boron hydride oxide | 1 | Σ | 2920 | 2850 | 0.976 | 38 | 47 |
2 | Σ | 1831 | 1826 | 0.997 | 38 | 48 | ||
3 | Π | 770 | 756 | 0.982 | 38 | 49 | ||
HO2 | Hydroperoxy radical | 1 | A' | 3636 | 3436 | 0.945 | 39 | 50 |
2 | A' | 1410 | 1392 | 0.987 | 39 | 51 | ||
3 | A' | 1157 | 1098 | 0.949 | 39 | 52 | ||
CO2 | Carbon dioxide | 1 | Σg | 1351 | 1333 | 0.987 | 40 | 53 |
2 | Σu | 2409 | 2349 | 0.975 | 40 | 54 | ||
3 | Πu | 668 | 667 | 0.998 | 40 | 55 | ||
N2O | Nitrous oxide | 1 | Σ | 2267 | 2224 | 0.981 | 41 | 56 |
2 | Σ | 1301 | 1285 | 0.988 | 41 | 57 | ||
3 | Π | 560 | 589 | 1.051 | 41 | 58 | ||
H2S | Hydrogen sulfide | 1 | A1 | 2723 | 2615 | 0.960 | 42 | 59 |
2 | A1 | 1223 | 1183 | 0.967 | 42 | 60 | ||
3 | B2 | 2740 | 2626 | 0.958 | 42 | 61 | ||
OCS | Carbonyl sulfide | 1 | Σ | 2092 | 2062 | 0.986 | 43 | 62 |
2 | Σ | 870 | 859 | 0.987 | 43 | 63 | ||
3 | Π | 514 | 520 | 1.012 | 43 | 64 | ||
CS2 | Carbon disulfide | 1 | Σg | 663 | 658 | 0.992 | 44 | 65 |
2 | Σu | 1554 | 1535 | 0.988 | 44 | 66 | ||
3 | Πu | 389 | 397 | 1.020 | 44 | 67 | ||
CF2 | Difluoromethylene | 1 | A1 | 1235 | 1225 | 0.992 | 45 | 68 |
2 | A1 | 675 | 667 | 0.988 | 45 | 69 | ||
3 | B2 | 1119 | 1114 | 0.996 | 45 | 70 | ||
HOCl | hypochlorous acid | 1 | A' | 3781 | 3609 | 0.955 | 46 | 71 |
2 | A' | 1224 | 1239 | 1.012 | 46 | 72 | ||
3 | A' | 727 | 724 | 0.996 | 46 | 73 | ||
AlH3 | aluminum trihydride | 1 | A1' | 1959 | 1900 | 0.970 | 47 | 74 |
2 | A2" | 727 | 698 | 0.959 | 47 | 75 | ||
3 | E' | 1966 | 1883 | 0.958 | 47 | 76 | ||
4 | E' | 809 | 783 | 0.969 | 47 | 77 | ||
C2H2 | Acetylene | 1 | Σg | 3541 | 3374 | 0.953 | 48 | 78 |
2 | Σg | 2037 | 1974 | 0.969 | 48 | 79 | ||
3 | Σu | 3449 | 3289 | 0.954 | 48 | 80 | ||
4 | Πg | 543 | 612 | 1.127 | 48 | 81 | ||
5 | Πu | 757 | 730 | 0.965 | 48 | 82 | ||
SiH3 | Silyl radical | 1 | A1 | 2228 | 2136 | 0.959 | 49 | 83 |
2 | A1 | 779 | 728 | 0.934 | 49 | 84 | ||
3 | E | 2266 | 2185 | 0.964 | 49 | 85 | ||
4 | E | 948 | 922 | 0.973 | 49 | 86 | ||
NH3 | Ammonia | 1 | A1 | 3503 | 3337 | 0.953 | 50 | 87 |
2 | A1 | 1039 | 950 | 0.914 | 50 | 88 | ||
3 | E | 3640 | 3444 | 0.946 | 50 | 89 | ||
4 | E | 1678 | 1627 | 0.970 | 50 | 90 | ||
C2N2 | Cyanogen | 1 | Σg | 2361 | 2330 | 0.987 | 51 | 91 |
2 | Σg | 878 | 846 | 0.964 | 51 | 92 | ||
3 | Σu | 2189 | 2158 | 0.986 | 51 | 93 | ||
4 | Πg | 526 | 503 | 0.957 | 51 | 94 | ||
5 | Πu | 244 | 234 | 0.958 | 51 | 95 | ||
PH3 | Phosphine | 1 | A1 | 2431 | 2323 | 0.955 | 52 | 96 |
2 | A1 | 1041 | 992 | 0.953 | 52 | 97 | ||
3 | E | 2440 | 2328 | 0.954 | 52 | 98 | ||
4 | E | 1160 | 1118 | 0.964 | 52 | 99 | ||
H2CO | Formaldehyde | 1 | A1 | 2937 | 2782 | 0.947 | 53 | 100 |
2 | A1 | 1793 | 1746 | 0.974 | 53 | 101 | ||
3 | A1 | 1561 | 1500 | 0.961 | 53 | 102 | ||
4 | B1 | 1218 | 1167 | 0.958 | 53 | 103 | ||
5 | B2 | 3001 | 2843 | 0.947 | 53 | 104 | ||
6 | B2 | 1285 | 1249 | 0.972 | 53 | 105 | ||
H2O2 | Hydrogen peroxide | 1 | A | 3794 | 3599 | 0.949 | 54 | 106 |
2 | A | 1442 | 1402 | 0.972 | 54 | 107 | ||
3 | A | 924 | 877 | 0.949 | 54 | 108 | ||
4 | A | 342 | 371 | 1.085 | 54 | 109 | ||
5 | B | 3794 | 3608 | 0.951 | 54 | 110 | ||
6 | B | 1279 | 1266 | 0.990 | 54 | 111 | ||
H2CS | Thioformaldehyde | 1 | A1 | 3100 | 2971 | 0.959 | 55 | 112 |
2 | A1 | 1519 | 1456 | 0.958 | 55 | 113 | ||
3 | A1 | 1071 | 1059 | 0.989 | 55 | 114 | ||
4 | B1 | 1036 | 990 | 0.956 | 55 | 115 | ||
5 | B2 | 3189 | 3025 | 0.948 | 55 | 116 | ||
6 | B2 | 1021 | 991 | 0.970 | 55 | 117 | ||
H2S2 | Disulfane | 1 | A | 2676 | 2556 | 0.955 | 56 | 118 |
2 | A | 898 | 882 | 0.983 | 56 | 119 | ||
3 | A | 505 | 515 | 1.019 | 56 | 120 | ||
4 | A | 428 | 417 | 0.976 | 56 | 121 | ||
5 | B | 2677 | 2559 | 0.956 | 56 | 122 | ||
6 | B | 896 | 878 | 0.980 | 56 | 123 | ||
ClF3 | Chlorine trifluoride | 1 | A1 | 713 | 752 | 1.055 | 57 | 124 |
2 | A1 | 491 | 529 | 1.077 | 57 | 125 | ||
3 | A1 | 283 | 328 | 1.160 | 57 | 126 | ||
4 | B1 | 302 | 328 | 1.085 | 57 | 127 | ||
5 | B2 | 683 | 702 | 1.029 | 57 | 128 | ||
6 | B2 | 390 | 442 | 1.132 | 57 | 129 | ||
CH4 | Methane | 1 | A1 | 3059 | 2917 | 0.954 | 58 | 130 |
2 | E | 1572 | 1534 | 0.976 | 58 | 131 | ||
3 | T2 | 3174 | 3019 | 0.951 | 58 | 132 | ||
4 | T2 | 1363 | 1306 | 0.958 | 58 | 133 | ||
SiH4 | Silane | 1 | A1 | 2264 | 2187 | 0.966 | 59 | 134 |
2 | E | 991 | 975 | 0.984 | 59 | 135 | ||
3 | T2 | 2271 | 2191 | 0.965 | 59 | 136 | ||
4 | T2 | 934 | 914 | 0.978 | 59 | 137 | ||
NH2OH | hydroxylamine | 1 | A' | 3838 | 3650 | 0.951 | 60 | 138 |
2 | A' | 3476 | 3294 | 0.948 | 60 | 139 | ||
3 | A' | 1677 | 1605 | 0.957 | 60 | 140 | ||
4 | A' | 1399 | 1353 | 0.968 | 60 | 141 | ||
5 | A' | 1150 | 1115 | 0.970 | 60 | 142 | ||
6 | A' | 931 | 895 | 0.962 | 60 | 143 | ||
7 | A" | 3565 | 3359 | 0.942 | 60 | 144 | ||
8 | A" | 1327 | 1295 | 0.975 | 60 | 145 | ||
9 | A" | 437 | 386 | 0.884 | 60 | 146 | ||
CH2CO | Ketene | 1 | A1 | 3215 | 3070 | 0.955 | 61 | 147 |
2 | A1 | 2212 | 2152 | 0.973 | 61 | 148 | ||
3 | A1 | 1425 | 1388 | 0.974 | 61 | 149 | ||
4 | A1 | 1170 | 1118 | 0.956 | 61 | 150 | ||
5 | B1 | 586 | 588 | 1.003 | 61 | 151 | ||
6 | B1 | 530 | 528 | 0.995 | 61 | 152 | ||
7 | B2 | 3314 | 3166 | 0.955 | 61 | 153 | ||
8 | B2 | 999 | 977 | 0.977 | 61 | 154 | ||
9 | B2 | 441 | 433 | 0.983 | 61 | 155 | ||
HCOOH | Formic acid | 1 | A' | 3743 | 3570 | 0.954 | 62 | 156 |
2 | A' | 3105 | 2943 | 0.948 | 62 | 157 | ||
3 | A' | 1805 | 1770 | 0.980 | 62 | 158 | ||
4 | A' | 1430 | 1387 | 0.970 | 62 | 159 | ||
5 | A' | 1309 | 1229 | 0.939 | 62 | 160 | ||
6 | A' | 1127 | 1105 | 0.980 | 62 | 161 | ||
7 | A' | 632 | 625 | 0.989 | 62 | 162 | ||
8 | A" | 1059 | 1033 | 0.975 | 62 | 163 | ||
9 | A" | 685 | 638 | 0.931 | 62 | 164 | ||
CH3F | Methyl fluoride | 1 | A1 | 3067 | 2930 | 0.955 | 63 | 165 |
2 | A1 | 1516 | 1464 | 0.965 | 63 | 166 | ||
3 | A1 | 1057 | 1049 | 0.992 | 63 | 167 | ||
4 | E | 3156 | 3006 | 0.952 | 63 | 168 | ||
5 | E | 1511 | 1467 | 0.971 | 63 | 169 | ||
6 | E | 1211 | 1182 | 0.976 | 63 | 170 | ||
CH3Cl | Methyl chloride | 1 | A1 | 3107 | 2966 | 0.955 | 64 | 171 |
2 | A1 | 1413 | 1355 | 0.959 | 64 | 172 | ||
3 | A1 | 728 | 732 | 1.005 | 64 | 173 | ||
4 | E | 3211 | 3042 | 0.947 | 64 | 174 | ||
5 | E | 1497 | 1455 | 0.972 | 64 | 175 | ||
6 | E | 1042 | 1015 | 0.974 | 64 | 176 | ||
SiH2Cl2 | dichlorosilane | 1 | A1 | 2306 | 2224 | 0.964 | 65 | 177 |
2 | A1 | 964 | 954 | 0.990 | 65 | 178 | ||
3 | A1 | 520 | 527 | 1.014 | 65 | 179 | ||
4 | A1 | 187 | 188 | 1.006 | 65 | 180 | ||
5 | A2 | 720 | 710 | 0.987 | 65 | 181 | ||
6 | B1 | 2324 | 2237 | 0.963 | 65 | 182 | ||
7 | B1 | 601 | 602 | 1.001 | 65 | 183 | ||
8 | B2 | 892 | 876 | 0.982 | 65 | 184 | ||
9 | B2 | 579 | 590 | 1.018 | 65 | 185 | ||
CHCl3 | Chloroform | 1 | A1 | 3216 | 3034 | 0.943 | 66 | 186 |
2 | A1 | 673 | 680 | 1.011 | 66 | 187 | ||
3 | A1 | 368 | 366 | 0.995 | 66 | 188 | ||
4 | E | 1257 | 1220 | 0.971 | 66 | 189 | ||
5 | E | 759 | 774 | 1.019 | 66 | 190 | ||
6 | E | 262 | 260 | 0.994 | 66 | 191 | ||
CCl4 | Carbon tetrachloride | 1 | A1 | 454 | 459 | 1.010 | 67 | 192 |
2 | E | 218 | 217 | 0.994 | 67 | 193 | ||
3 | T2 | 770 | 776 | 1.007 | 67 | 194 | ||
4 | T2 | 317 | 314 | 0.991 | 67 | 195 | ||
CH2BrCl | Methane, bromochloro- | 1 | A' | 3164 | 3003 | 0.949 | 68 | 196 |
2 | A' | 1470 | 1482 | 1.008 | 68 | 197 | ||
3 | A' | 1281 | 1231 | 0.961 | 68 | 198 | ||
4 | A' | 737 | 744 | 1.010 | 68 | 199 | ||
5 | A' | 603 | 614 | 1.018 | 68 | 200 | ||
6 | A' | 226 | 229 | 1.013 | 68 | 201 | ||
7 | A" | 3251 | 3066 | 0.943 | 68 | 202 | ||
8 | A" | 1161 | 1128 | 0.972 | 68 | 203 | ||
9 | A" | 864 | 852 | 0.986 | 68 | 204 | ||
C2H4 | Ethylene | 1 | Ag | 3176 | 3026 | 0.953 | 69 | 205 |
2 | Ag | 1693 | 1623 | 0.959 | 69 | 206 | ||
3 | Ag | 1392 | 1342 | 0.965 | 69 | 207 | ||
4 | Au | 1066 | 1023 | 0.960 | 69 | 208 | ||
5 | B1u | 3162 | 2989 | 0.945 | 69 | 209 | ||
6 | B1u | 1493 | 1444 | 0.967 | 69 | 210 | ||
7 | B2g | 919 | 940 | 1.023 | 69 | 211 | ||
8 | B2u | 3266 | 3105 | 0.951 | 69 | 212 | ||
9 | B2u | 841 | 826 | 0.982 | 69 | 213 | ||
10 | B3g | 3239 | 3086 | 0.953 | 69 | 214 | ||
11 | B3g | 1253 | 1217 | 0.972 | 69 | 215 | ||
12 | B3u | 976 | 949 | 0.972 | 69 | 216 | ||
C4H2 | Diacetylene | 6 | Πg | 626 | 627 | 1.002 | 70 | 217 |
7 | Πg | 462 | 482 | 1.044 | 70 | 218 | ||
8 | Πu | 629 | 630 | 1.002 | 70 | 219 | ||
9 | Πu | 221 | 231 | 1.047 | 70 | 220 | ||
N2H4 | Hydrazine | 1 | A | 3604 | 3398 | 0.943 | 71 | 221 |
2 | A | 3496 | 3329 | 0.952 | 71 | 222 | ||
3 | A | 1709 | 1642 | 0.961 | 71 | 223 | ||
4 | A | 1339 | 1275 | 0.952 | 71 | 224 | ||
5 | A | 1123 | 1076 | 0.959 | 71 | 225 | ||
6 | A | 833 | 780 | 0.937 | 71 | 226 | ||
7 | A | 457 | 377 | 0.824 | 71 | 227 | ||
8 | B | 3609 | 3350 | 0.928 | 71 | 228 | ||
9 | B | 3490 | 3314 | 0.950 | 71 | 229 | ||
10 | B | 1687 | 1628 | 0.965 | 71 | 230 | ||
11 | B | 1311 | 1275 | 0.972 | 71 | 231 | ||
12 | B | 996 | 966 | 0.970 | 71 | 232 | ||
CH3OH | Methyl alcohol | 1 | A' | 3853 | 3681 | 0.955 | 72 | 233 |
2 | A' | 3156 | 3000 | 0.951 | 72 | 234 | ||
3 | A' | 3027 | 2844 | 0.940 | 72 | 235 | ||
4 | A' | 1525 | 1477 | 0.968 | 72 | 236 | ||
5 | A' | 1508 | 1455 | 0.965 | 72 | 237 | ||
6 | A' | 1377 | 1345 | 0.977 | 72 | 238 | ||
7 | A' | 1087 | 1060 | 0.975 | 72 | 239 | ||
8 | A' | 1054 | 1033 | 0.980 | 72 | 240 | ||
9 | A" | 3080 | 2960 | 0.961 | 72 | 241 | ||
10 | A" | 1507 | 1477 | 0.980 | 72 | 242 | ||
11 | A" | 1186 | 1165 | 0.982 | 72 | 243 | ||
12 | A" | 321 | 200 | 0.623 | 72 | 244 | ||
CHONH2 | formamide | 1 | A' | 3748 | 3564 | 0.951 | 73 | 245 |
2 | A' | 3606 | 3439 | 0.954 | 73 | 246 | ||
3 | A' | 2989 | 2854 | 0.955 | 73 | 247 | ||
4 | A' | 1789 | 1754 | 0.980 | 73 | 248 | ||
5 | A' | 1634 | 1577 | 0.965 | 73 | 249 | ||
6 | A' | 1438 | 1390 | 0.967 | 73 | 250 | ||
7 | A' | 1273 | 1258 | 0.988 | 73 | 251 | ||
8 | A' | 1059 | 1046 | 0.988 | 73 | 252 | ||
9 | A' | 572 | 581 | 1.016 | 73 | 253 | ||
10 | A" | 1042 | 1021 | 0.980 | 73 | 254 | ||
11 | A" | 635 | 603 | 0.949 | 73 | 255 | ||
12 | A" | 117 | 289 | 2.465 | 73 | 256 | ||
CH2NOH | formaldoxime | 1 | A' | 3833 | 3650 | 0.952 | 74 | 257 |
2 | A' | 3268 | 3110 | 0.952 | 74 | 258 | ||
3 | A' | 3136 | 2973 | 0.948 | 74 | 259 | ||
4 | A' | 1699 | 1639 | 0.965 | 74 | 260 | ||
5 | A' | 1467 | 1410 | 0.961 | 74 | 261 | ||
6 | A' | 1354 | 1319 | 0.974 | 74 | 262 | ||
7 | A' | 1192 | 1166 | 0.978 | 74 | 263 | ||
8 | A' | 908 | 893 | 0.983 | 74 | 264 | ||
9 | A' | 536 | 530 | 0.989 | 74 | 265 | ||
10 | A" | 980 | 953 | 0.972 | 74 | 266 | ||
11 | A" | 801 | 774 | 0.966 | 74 | 267 | ||
12 | A" | 421 | 400 | 0.951 | 74 | 268 | ||
CH3SH | Methanethiol | 1 | A' | 3179 | 3000 | 0.944 | 75 | 269 |
2 | A' | 3087 | 2931 | 0.949 | 75 | 270 | ||
3 | A' | 2713 | 2597 | 0.957 | 75 | 271 | ||
4 | A' | 1503 | 1475 | 0.981 | 75 | 272 | ||
5 | A' | 1391 | 1335 | 0.960 | 75 | 273 | ||
6 | A' | 1109 | 1074 | 0.969 | 75 | 274 | ||
7 | A' | 806 | 803 | 0.996 | 75 | 275 | ||
8 | A' | 712 | 708 | 0.994 | 75 | 276 | ||
9 | A" | 3177 | 3000 | 0.944 | 75 | 277 | ||
10 | A" | 1486 | 1430 | 0.962 | 75 | 278 | ||
11 | A" | 988 | 976 | 0.988 | 75 | 279 | ||
CF2CCl2 | difluorodichloroethylene | 1 | A1 | 1788 | 1749 | 0.978 | 76 | 280 |
2 | A1 | 1042 | 1032 | 0.991 | 76 | 281 | ||
3 | A1 | 631 | 622 | 0.986 | 76 | 282 | ||
4 | A1 | 436 | 434 | 0.995 | 76 | 283 | ||
5 | A1 | 262 | 258 | 0.986 | 76 | 284 | ||
6 | A2 | 154 | 167 | 1.084 | 76 | 285 | ||
7 | B1 | 583 | 564 | 0.967 | 76 | 286 | ||
8 | B1 | 322 | 323 | 1.003 | 76 | 287 | ||
9 | B2 | 1327 | 1327 | 1.000 | 76 | 288 | ||
10 | B2 | 976 | 989 | 1.013 | 76 | 289 | ||
11 | B2 | 460 | 459 | 0.998 | 76 | 290 | ||
12 | B2 | 190 | 192 | 1.013 | 76 | 291 | ||
B2Cl4 | Diboron tetrachloride | 1 | A1 | 1146 | 1122 | 0.979 | 77 | 292 |
2 | A1 | 407 | 401 | 0.986 | 77 | 293 | ||
3 | A1 | 176 | 176 | 1.001 | 77 | 294 | ||
5 | B2 | 735 | 728 | 0.991 | 77 | 295 | ||
6 | B2 | 296 | 289 | 0.975 | 77 | 296 | ||
7 | E | 918 | 917 | 0.999 | 77 | 297 | ||
8 | E | 499 | 512 | 1.027 | 77 | 298 | ||
9 | E | 101 | 104 | 1.034 | 77 | 299 | ||
CH2CCH2 | allene | 1 | A1 | 3160 | 3015 | 0.954 | 78 | 300 |
2 | A1 | 1498 | 1443 | 0.963 | 78 | 301 | ||
3 | A1 | 1109 | 1073 | 0.968 | 78 | 302 | ||
4 | B1 | 893 | 865 | 0.969 | 78 | 303 | ||
5 | B2 | 3158 | 3007 | 0.952 | 78 | 304 | ||
6 | B2 | 2047 | 1957 | 0.956 | 78 | 305 | ||
7 | B2 | 1447 | 1398 | 0.966 | 78 | 306 | ||
8 | E | 3238 | 3086 | 0.953 | 78 | 307 | ||
9 | E | 1026 | 999 | 0.974 | 78 | 308 | ||
10 | E | 866 | 841 | 0.971 | 78 | 309 | ||
11 | E | 363 | 355 | 0.978 | 78 | 310 | ||
CH3NH2 | methyl amine | 1 | A' | 3530 | 3361 | 0.952 | 79 | 311 |
2 | A' | 3098 | 2961 | 0.956 | 79 | 312 | ||
3 | A' | 3004 | 2820 | 0.939 | 79 | 313 | ||
4 | A' | 1679 | 1623 | 0.967 | 79 | 314 | ||
5 | A' | 1513 | 1473 | 0.974 | 79 | 315 | ||
6 | A' | 1481 | 1430 | 0.965 | 79 | 316 | ||
7 | A' | 1186 | 1130 | 0.953 | 79 | 317 | ||
8 | A' | 1068 | 1044 | 0.978 | 79 | 318 | ||
9 | A' | 850 | 780 | 0.918 | 79 | 319 | ||
10 | A" | 3616 | 3427 | 0.948 | 79 | 320 | ||
11 | A" | 3137 | 2985 | 0.952 | 79 | 321 | ||
12 | A" | 1535 | 1485 | 0.967 | 79 | 322 | ||
13 | A" | 1363 | 1335 | 0.980 | 79 | 323 | ||
14 | A" | 985 | 79 | 324 | ||||
15 | A" | 315 | 268 | 0.850 | 79 | 325 | ||
CH2N4 | 1H-Tetrazole | 1 | A' | 3668 | 3447 | 0.940 | 80 | 326 |
2 | A' | 3315 | 3102 | 0.936 | 80 | 327 | ||
3 | A' | 1501 | 1441 | 0.960 | 80 | 328 | ||
4 | A' | 1455 | 1384 | 0.951 | 80 | 329 | ||
5 | A' | 1265 | 1259 | 0.995 | 80 | 330 | ||
6 | A' | 1252 | 1159 | 0.926 | 80 | 331 | ||
7 | A' | 1150 | 1084 | 0.942 | 80 | 332 | ||
8 | A' | 1060 | 1015 | 0.957 | 80 | 333 | ||
9 | A' | 1025 | 1002 | 0.977 | 80 | 334 | ||
10 | A' | 1008 | 969 | 0.961 | 80 | 335 | ||
11 | A' | 951 | 925 | 0.973 | 80 | 336 | ||
12 | A" | 831 | 906 | 1.090 | 80 | 337 | ||
13 | A" | 724 | 663 | 0.916 | 80 | 338 | ||
14 | A" | 687 | 658 | 0.958 | 80 | 339 | ||
15 | A" | 540 | 578 | 1.071 | 80 | 340 | ||
CH3CHO | Acetaldehyde | 1 | A' | 3175 | 3014 | 0.949 | 81 | 341 |
2 | A' | 3056 | 2923 | 0.957 | 81 | 342 | ||
3 | A' | 2923 | 2716 | 0.929 | 81 | 343 | ||
4 | A' | 1788 | 1743 | 0.975 | 81 | 344 | ||
5 | A' | 1481 | 1433 | 0.968 | 81 | 345 | ||
6 | A' | 1446 | 1395 | 0.965 | 81 | 346 | ||
7 | A' | 1401 | 1352 | 0.965 | 81 | 347 | ||
8 | A' | 1144 | 1114 | 0.974 | 81 | 348 | ||
9 | A' | 896 | 867 | 0.967 | 81 | 349 | ||
10 | A' | 516 | 509 | 0.987 | 81 | 350 | ||
11 | A" | 3119 | 2964 | 0.950 | 81 | 351 | ||
12 | A" | 1487 | 1431 | 0.962 | 81 | 352 | ||
13 | A" | 1147 | 1102 | 0.960 | 81 | 353 | ||
14 | A" | 787 | 764 | 0.971 | 81 | 354 | ||
15 | A" | 154 | 150 | 0.974 | 81 | 355 | ||
C2H4S | Thiirane | 1 | A1 | 3159 | 3014 | 0.954 | 82 | 356 |
2 | A1 | 1519 | 1457 | 0.959 | 82 | 357 | ||
5 | A1 | 631 | 627 | 0.994 | 82 | 358 | ||
11 | B1 | 851 | 824 | 0.969 | 82 | 359 | ||
12 | B2 | 3157 | 3013 | 0.954 | 82 | 360 | ||
14 | B2 | 1094 | 1051 | 0.960 | 82 | 361 | ||
B2H6 | Diborane | 1 | Ag | 2650 | 2530 | 0.955 | 83 | 362 |
2 | Ag | 2207 | 2088 | 0.946 | 83 | 363 | ||
3 | Ag | 1222 | 1183 | 0.968 | 83 | 364 | ||
4 | Ag | 812 | 790 | 0.973 | 83 | 365 | ||
5 | Au | 859 | 833 | 0.970 | 83 | 366 | ||
6 | B1g | 2728 | 2596 | 0.951 | 83 | 367 | ||
7 | B1g | 951 | 915 | 0.962 | 83 | 368 | ||
8 | B1u | 2022 | 1930 | 0.955 | 83 | 369 | ||
9 | B1u | 1001 | 973 | 0.971 | 83 | 370 | ||
10 | B2g | 1893 | 1760 | 0.930 | 83 | 371 | ||
11 | B2g | 886 | 860 | 0.970 | 83 | 372 | ||
12 | B2u | 2743 | 2609 | 0.951 | 83 | 373 | ||
13 | B2u | 976 | 949 | 0.972 | 83 | 374 | ||
14 | B2u | 365 | 369 | 1.009 | 83 | 375 | ||
15 | B3g | 1046 | 1020 | 0.976 | 83 | 376 | ||
16 | B3u | 2636 | 2520 | 0.956 | 83 | 377 | ||
17 | B3u | 1749 | 1603 | 0.917 | 83 | 378 | ||
18 | B3u | 1213 | 1172 | 0.967 | 83 | 379 | ||
C2H6 | Ethane | 1 | A1g | 3060 | 2954 | 0.965 | 84 | 380 |
2 | A1g | 1447 | 1388 | 0.959 | 84 | 381 | ||
3 | A1g | 1010 | 995 | 0.985 | 84 | 382 | ||
4 | A1u | 318 | 289 | 0.908 | 84 | 383 | ||
5 | A2u | 3060 | 2896 | 0.946 | 84 | 384 | ||
6 | A2u | 1428 | 1379 | 0.966 | 84 | 385 | ||
7 | Eg | 3115 | 2969 | 0.953 | 84 | 386 | ||
8 | Eg | 1520 | 1468 | 0.966 | 84 | 387 | ||
9 | Eg | 1238 | 1190 | 0.961 | 84 | 388 | ||
10 | Eu | 3139 | 2985 | 0.951 | 84 | 389 | ||
11 | Eu | 1522 | 1469 | 0.965 | 84 | 390 | ||
12 | Eu | 835 | 822 | 0.984 | 84 | 391 | ||
C3H5 | Allyl radical | 1 | A1 | 3278 | 3114 | 0.950 | 85 | 392 |
2 | A1 | 3179 | 3048 | 0.959 | 85 | 393 | ||
4 | A1 | 1541 | 1488 | 0.966 | 85 | 394 | ||
5 | A1 | 1290 | 1245 | 0.965 | 85 | 395 | ||
6 | A1 | 1051 | 1066 | 1.014 | 85 | 396 | ||
7 | A1 | 434 | 427 | 0.984 | 85 | 397 | ||
9 | A2 | 550 | 549 | 0.997 | 85 | 398 | ||
10 | B1 | 1002 | 968 | 0.966 | 85 | 399 | ||
11 | B1 | 769 | 802 | 1.043 | 85 | 400 | ||
12 | B1 | 525 | 518 | 0.986 | 85 | 401 | ||
13 | B2 | 3275 | 3105 | 0.948 | 85 | 402 | ||
14 | B2 | 3173 | 3016 | 0.951 | 85 | 403 | ||
15 | B2 | 1523 | 1463 | 0.961 | 85 | 404 | ||
16 | B2 | 1438 | 1389 | 0.966 | 85 | 405 | ||
17 | B2 | 1195 | 1182 | 0.989 | 85 | 406 | ||
Si2H6 | disilane | 1 | A1g | 2245 | 2152 | 0.959 | 86 | 407 |
2 | A1g | 940 | 909 | 0.967 | 86 | 408 | ||
3 | A1g | 433 | 434 | 1.004 | 86 | 409 | ||
4 | A1u | 140 | 131 | 0.933 | 86 | 410 | ||
5 | A2u | 2236 | 2154 | 0.963 | 86 | 411 | ||
6 | A2u | 864 | 844 | 0.977 | 86 | 412 | ||
7 | Eg | 2246 | 2155 | 0.960 | 86 | 413 | ||
8 | Eg | 957 | 929 | 0.972 | 86 | 414 | ||
9 | Eg | 644 | 625 | 0.971 | 86 | 415 | ||
10 | Eu | 2255 | 2179 | 0.966 | 86 | 416 | ||
11 | Eu | 972 | 940 | 0.967 | 86 | 417 | ||
12 | Eu | 380 | 379 | 0.997 | 86 | 418 | ||
C3H3NO | Oxazole | 1 | A' | 3333 | 3170 | 0.951 | 87 | 419 |
2 | A' | 3309 | 3144 | 0.950 | 87 | 420 | ||
3 | A' | 3298 | 3141 | 0.952 | 87 | 421 | ||
4 | A' | 1572 | 1537 | 0.978 | 87 | 422 | ||
5 | A' | 1532 | 1504 | 0.982 | 87 | 423 | ||
6 | A' | 1364 | 1324 | 0.971 | 87 | 424 | ||
7 | A' | 1291 | 1252 | 0.970 | 87 | 425 | ||
8 | A' | 1172 | 1139 | 0.972 | 87 | 426 | ||
9 | A' | 1120 | 1086 | 0.969 | 87 | 427 | ||
10 | A' | 1103 | 1078 | 0.978 | 87 | 428 | ||
11 | A' | 1075 | 1046 | 0.973 | 87 | 429 | ||
12 | A' | 930 | 899 | 0.967 | 87 | 430 | ||
13 | A' | 919 | 854 | 0.930 | 87 | 431 | ||
14 | A" | 833 | 907 | 1.089 | 87 | 432 | ||
15 | A" | 821 | 830 | 1.010 | 87 | 433 | ||
16 | A" | 738 | 750 | 1.016 | 87 | 434 | ||
17 | A" | 656 | 647 | 0.986 | 87 | 435 | ||
18 | A" | 612 | 607 | 0.991 | 87 | 436 | ||
C3H4N2 | 1H-Imidazole | 1 | A' | 3674 | 3517 | 0.957 | 88 | 437 |
2 | A' | 3307 | 3143 | 0.950 | 88 | 438 | ||
3 | A' | 3281 | 3123 | 0.952 | 88 | 439 | ||
4 | A' | 3279 | 3110 | 0.949 | 88 | 440 | ||
5 | A' | 1559 | 1448 | 0.929 | 88 | 441 | ||
6 | A' | 1507 | 1404 | 0.932 | 88 | 442 | ||
7 | A' | 1440 | 1328 | 0.922 | 88 | 443 | ||
8 | A' | 1370 | 1265 | 0.924 | 88 | 444 | ||
9 | A' | 1294 | 1188 | 0.918 | 88 | 445 | ||
10 | A' | 1160 | 1098 | 0.946 | 88 | 446 | ||
11 | A' | 1157 | 1062 | 0.918 | 88 | 447 | ||
12 | A' | 1104 | 1013 | 0.918 | 88 | 448 | ||
13 | A' | 1081 | 988 | 0.914 | 88 | 449 | ||
14 | A' | 948 | 923 | 0.973 | 88 | 450 | ||
15 | A' | 912 | 898 | 0.985 | 88 | 451 | ||
16 | A" | 816 | 831 | 1.018 | 88 | 452 | ||
17 | A" | 779 | 758 | 0.973 | 88 | 453 | ||
18 | A" | 698 | 674 | 0.966 | 88 | 454 | ||
19 | A" | 672 | 663 | 0.987 | 88 | 455 | ||
20 | A" | 627 | 621 | 0.990 | 88 | 456 | ||
21 | A" | 449 | 539 | 1.201 | 88 | 457 | ||
CH3CH2OH | Ethanol | 1 | A' | 3847 | 3653 | 0.950 | 89 | 458 |
2 | A' | 3141 | 2984 | 0.950 | 89 | 459 | ||
3 | A' | 3067 | 2939 | 0.958 | 89 | 460 | ||
4 | A' | 3016 | 2900 | 0.962 | 89 | 461 | ||
5 | A' | 1548 | 1490 | 0.963 | 89 | 462 | ||
6 | A' | 1519 | 1464 | 0.964 | 89 | 463 | ||
7 | A' | 1473 | 1412 | 0.958 | 89 | 464 | ||
8 | A' | 1424 | 1371 | 0.963 | 89 | 465 | ||
9 | A' | 1279 | 1256 | 0.982 | 89 | 466 | ||
10 | A' | 1111 | 1091 | 0.982 | 89 | 467 | ||
11 | A' | 1047 | 1028 | 0.982 | 89 | 468 | ||
12 | A' | 908 | 888 | 0.977 | 89 | 469 | ||
13 | A' | 420 | 417 | 0.991 | 89 | 470 | ||
14 | A" | 3149 | 2991 | 0.950 | 89 | 471 | ||
15 | A" | 3047 | 2910 | 0.955 | 89 | 472 | ||
16 | A" | 1497 | 1446 | 0.966 | 89 | 473 | ||
17 | A" | 1314 | 1275 | 0.970 | 89 | 474 | ||
18 | A" | 1196 | 1161 | 0.970 | 89 | 475 | ||
19 | A" | 833 | 812 | 0.974 | 89 | 476 | ||
20 | A" | 284 | 251 | 0.884 | 89 | 477 | ||
21 | A" | 233 | 200 | 0.858 | 89 | 478 | ||
CH3OCH3 | Dimethyl ether | 1 | A1 | 3156 | 2996 | 0.949 | 90 | 479 |
2 | A1 | 3006 | 2817 | 0.937 | 90 | 480 | ||
3 | A1 | 1538 | 1464 | 0.952 | 90 | 481 | ||
4 | A1 | 1509 | 1452 | 0.962 | 90 | 482 | ||
5 | A1 | 1284 | 1244 | 0.969 | 90 | 483 | ||
6 | A1 | 947 | 928 | 0.980 | 90 | 484 | ||
7 | A1 | 418 | 418 | 1.001 | 90 | 485 | ||
8 | A2 | 3052 | 2952 | 0.967 | 90 | 486 | ||
9 | A2 | 1494 | 1464 | 0.980 | 90 | 487 | ||
10 | A2 | 1171 | 1150 | 0.982 | 90 | 488 | ||
11 | A2 | 211 | 203 | 0.960 | 90 | 489 | ||
12 | B1 | 3047 | 2925 | 0.960 | 90 | 490 | ||
13 | B1 | 1504 | 1464 | 0.973 | 90 | 491 | ||
14 | B1 | 1208 | 1179 | 0.976 | 90 | 492 | ||
15 | B1 | 254 | 242 | 0.951 | 90 | 493 | ||
16 | B2 | 3154 | 2996 | 0.950 | 90 | 494 | ||
17 | B2 | 2995 | 2817 | 0.940 | 90 | 495 | ||
18 | B2 | 1514 | 1464 | 0.967 | 90 | 496 | ||
19 | B2 | 1483 | 1452 | 0.979 | 90 | 497 | ||
20 | B2 | 1208 | 1227 | 1.015 | 90 | 498 | ||
21 | B2 | 1129 | 1102 | 0.976 | 90 | 499 | ||
CHCCH2CH3 | 1-Butyne | 1 | A' | 3499 | 3332 | 0.952 | 91 | 500 |
2 | A' | 3143 | 2988 | 0.951 | 91 | 501 | ||
3 | A' | 3068 | 91 | 502 | ||||
4 | A' | 3061 | 91 | 503 | ||||
5 | A' | 2194 | 2116 | 0.965 | 91 | 504 | ||
6 | A' | 1523 | 1470 | 0.965 | 91 | 505 | ||
7 | A' | 1498 | 1446 | 0.965 | 91 | 506 | ||
8 | A' | 1433 | 1385 | 0.966 | 91 | 507 | ||
9 | A' | 1370 | 1322 | 0.965 | 91 | 508 | ||
10 | A' | 1104 | 1070 | 0.970 | 91 | 509 | ||
11 | A' | 1031 | 1008 | 0.978 | 91 | 510 | ||
12 | A' | 853 | 840 | 0.984 | 91 | 511 | ||
13 | A' | 634 | 634 | 1.000 | 91 | 512 | ||
14 | A' | 512 | 509 | 0.993 | 91 | 513 | ||
15 | A' | 192 | 197 | 1.022 | 91 | 514 | ||
16 | A" | 3150 | 2988 | 0.949 | 91 | 515 | ||
17 | A" | 3093 | 2939 | 0.950 | 91 | 516 | ||
18 | A" | 1514 | 1462 | 0.966 | 91 | 517 | ||
19 | A" | 1302 | 1261 | 0.968 | 91 | 518 | ||
20 | A" | 1122 | 1090 | 0.972 | 91 | 519 | ||
21 | A" | 799 | 782 | 0.979 | 91 | 520 | ||
22 | A" | 620 | 630 | 1.015 | 91 | 521 | ||
23 | A" | 342 | 344 | 1.004 | 91 | 522 | ||
24 | A" | 217 | 213 | 0.981 | 91 | 523 | ||
C4H6 | Bicyclo[1.1.0]butane | 1 | A1 | 3279 | 3131 | 0.955 | 92 | 524 |
2 | A1 | 3194 | 3044 | 0.953 | 92 | 525 | ||
3 | A1 | 3088 | 2935 | 0.951 | 92 | 526 | ||
4 | A1 | 1548 | 1501 | 0.970 | 92 | 527 | ||
5 | A1 | 1303 | 1266 | 0.972 | 92 | 528 | ||
6 | A1 | 1120 | 1081 | 0.965 | 92 | 529 | ||
7 | A1 | 866 | 839 | 0.968 | 92 | 530 | ||
8 | A1 | 684 | 657 | 0.961 | 92 | 531 | ||
9 | A1 | 423 | 423 | 0.998 | 92 | 532 | ||
10 | A2 | 1196 | 1172 | 0.980 | 92 | 533 | ||
11 | A2 | 1102 | 1063 | 0.964 | 92 | 534 | ||
12 | A2 | 933 | 909 | 0.974 | 92 | 535 | ||
13 | A2 | 858 | 838 | 0.977 | 92 | 536 | ||
14 | B1 | 3267 | 3120 | 0.955 | 92 | 537 | ||
15 | B1 | 1178 | 1110 | 0.942 | 92 | 538 | ||
16 | B1 | 1159 | 1092 | 0.942 | 92 | 539 | ||
17 | B1 | 1018 | 980 | 0.963 | 92 | 540 | ||
18 | B1 | 749 | 737 | 0.983 | 92 | 541 | ||
19 | B2 | 3196 | 3044 | 0.952 | 92 | 542 | ||
20 | B2 | 3093 | 2969 | 0.960 | 92 | 543 | ||
21 | B2 | 1514 | 1485 | 0.981 | 92 | 544 | ||
22 | B2 | 1324 | 1261 | 0.952 | 92 | 545 | ||
23 | B2 | 1119 | 1081 | 0.966 | 92 | 546 | ||
24 | B2 | 965 | 935 | 0.969 | 92 | 547 | ||
C3H6O | 2-Propen-1-ol | 1 | A | 3842 | 3675 | 0.956 | 93 | 548 |
2 | A | 3254 | 3102 | 0.953 | 93 | 549 | ||
3 | A | 3185 | 3022 | 0.949 | 93 | 550 | ||
4 | A | 3164 | 2995 | 0.947 | 93 | 551 | ||
5 | A | 3053 | 2934 | 0.961 | 93 | 552 | ||
6 | A | 3011 | 2866 | 0.952 | 93 | 553 | ||
7 | A | 1716 | 1654 | 0.964 | 93 | 554 | ||
8 | A | 1528 | 1453 | 0.951 | 93 | 555 | ||
9 | A | 1490 | 1414 | 0.949 | 93 | 556 | ||
10 | A | 1440 | 1384 | 0.961 | 93 | 557 | ||
11 | A | 1330 | 1320 | 0.993 | 93 | 558 | ||
12 | A | 1294 | 1293 | 0.999 | 93 | 559 | ||
13 | A | 1245 | 1191 | 0.957 | 93 | 560 | ||
14 | A | 1177 | 1132 | 0.961 | 93 | 561 | ||
15 | A | 1054 | 1110 | 1.054 | 93 | 562 | ||
16 | A | 1034 | 1038 | 1.003 | 93 | 563 | ||
17 | A | 975 | 995 | 1.021 | 93 | 564 | ||
18 | A | 939 | 919 | 0.979 | 93 | 565 | ||
19 | A | 928 | 885 | 0.954 | 93 | 566 | ||
20 | A | 664 | 606 | 0.913 | 93 | 567 | ||
22 | A | 341 | 377 | 1.106 | 93 | 568 | ||
23 | A | 259 | 277 | 1.070 | 93 | 569 | ||
24 | A | 119 | 188 | 1.575 | 93 | 570 | ||
CH3CH2CHO | Propanal | 1 | A' | 3148 | 2981 | 0.947 | 94 | 571 |
2 | A' | 3075 | 2904 | 0.944 | 94 | 572 | ||
3 | A' | 3040 | 2895 | 0.952 | 94 | 573 | ||
4 | A' | 2919 | 2809 | 0.962 | 94 | 574 | ||
5 | A' | 1782 | 1743 | 0.978 | 94 | 575 | ||
6 | A' | 1517 | 1460 | 0.962 | 94 | 576 | ||
7 | A' | 1471 | 1416 | 0.963 | 94 | 577 | ||
8 | A' | 1444 | 1390 | 0.963 | 94 | 578 | ||
9 | A' | 1430 | 1376 | 0.962 | 94 | 579 | ||
10 | A' | 1383 | 1335 | 0.965 | 94 | 580 | ||
11 | A' | 1125 | 1093 | 0.972 | 94 | 581 | ||
12 | A' | 1014 | 993 | 0.979 | 94 | 582 | ||
13 | A' | 860 | 848 | 0.986 | 94 | 583 | ||
14 | A' | 678 | 668 | 0.986 | 94 | 584 | ||
15 | A' | 259 | 271 | 1.045 | 94 | 585 | ||
16 | A" | 3151 | 2992 | 0.949 | 94 | 586 | ||
17 | A" | 3068 | 2942 | 0.959 | 94 | 587 | ||
18 | A" | 1512 | 1451 | 0.960 | 94 | 588 | ||
19 | A" | 1293 | 1250 | 0.967 | 94 | 589 | ||
20 | A" | 1159 | 1118 | 0.964 | 94 | 590 | ||
21 | A" | 913 | 892 | 0.977 | 94 | 591 | ||
22 | A" | 680 | 660 | 0.970 | 94 | 592 | ||
23 | A" | 234 | 220 | 0.941 | 94 | 593 | ||
24 | A" | 134 | 135 | 1.007 | 94 | 594 | ||
C3H6O | Oxetane | 1 | A1 | 3111 | 2959 | 0.951 | 95 | 595 |
2 | A1 | 3066 | 2930 | 0.956 | 95 | 596 | ||
3 | A1 | 1565 | 1473 | 0.941 | 95 | 597 | ||
4 | A1 | 1515 | 1461 | 0.964 | 95 | 598 | ||
5 | A1 | 1406 | 1342 | 0.955 | 95 | 599 | ||
6 | A1 | 1049 | 1134 | 1.081 | 95 | 600 | ||
7 | A1 | 925 | 1018 | 1.100 | 95 | 601 | ||
8 | A1 | 815 | 908 | 1.114 | 95 | 602 | ||
9 | A2 | 3109 | 3000 | 0.965 | 95 | 603 | ||
10 | A2 | 1251 | 1283 | 1.026 | 95 | 604 | ||
11 | A2 | 1179 | 1185 | 1.005 | 95 | 605 | ||
12 | A2 | 853 | 986 | 1.156 | 95 | 606 | ||
13 | B1 | 3169 | 3007 | 0.949 | 95 | 607 | ||
14 | B1 | 3107 | 2940 | 0.946 | 95 | 608 | ||
15 | B1 | 1212 | 1225 | 1.010 | 95 | 609 | ||
16 | B1 | 1167 | 1142 | 0.978 | 95 | 610 | ||
17 | B1 | 782 | 836 | 1.069 | 95 | 611 | ||
18 | B1 | 39 | 90 | 2.317 | 95 | 612 | ||
19 | B2 | 3058 | 2966 | 0.970 | 95 | 613 | ||
20 | B2 | 1536 | 1508 | 0.982 | 95 | 614 | ||
21 | B2 | 1346 | 1458 | 1.083 | 95 | 615 | ||
22 | B2 | 1289 | 1363 | 1.058 | 95 | 616 | ||
23 | B2 | 1029 | 1228 | 1.193 | 95 | 617 | ||
24 | B2 | 955 | 936 | 0.980 | 95 | 618 | ||
CH3OCH2CN | Methoxyacetonitrile | 1 | A | 3177 | 3018 | 0.950 | 96 | 619 |
2 | A | 3141 | 2985 | 0.950 | 96 | 620 | ||
3 | A | 3094 | 2958 | 0.956 | 96 | 621 | ||
4 | A | 3030 | 2945 | 0.972 | 96 | 622 | ||
5 | A | 3027 | 2922 | 0.965 | 96 | 623 | ||
6 | A | 2294 | 2245 | 0.979 | 96 | 624 | ||
7 | A | 1526 | 1472 | 0.964 | 96 | 625 | ||
8 | A | 1509 | 1452 | 0.962 | 96 | 626 | ||
9 | A | 1502 | 1439 | 0.958 | 96 | 627 | ||
10 | A | 1490 | 1431 | 0.960 | 96 | 628 | ||
11 | A | 1408 | 1368 | 0.972 | 96 | 629 | ||
12 | A | 1326 | 1287 | 0.971 | 96 | 630 | ||
13 | A | 1229 | 1199 | 0.975 | 96 | 631 | ||
14 | A | 1196 | 1161 | 0.971 | 96 | 632 | ||
15 | A | 1151 | 1127 | 0.979 | 96 | 633 | ||
16 | A | 1040 | 1016 | 0.977 | 96 | 634 | ||
17 | A | 939 | 925 | 0.985 | 96 | 635 | ||
18 | A | 901 | 890 | 0.988 | 96 | 636 | ||
19 | A | 599 | 586 | 0.978 | 96 | 637 | ||
20 | A | 391 | 404 | 1.033 | 96 | 638 | ||
21 | A | 353 | 347 | 0.984 | 96 | 639 | ||
22 | A | 256 | 243 | 0.949 | 96 | 640 | ||
23 | A | 181 | 170 | 0.939 | 96 | 641 | ||
24 | A | 118 | 113 | 0.958 | 96 | 642 | ||
C3H8 | Propane | 1 | A1 | 3125 | 2977 | 0.953 | 97 | 643 |
2 | A1 | 3052 | 2962 | 0.970 | 97 | 644 | ||
3 | A1 | 3051 | 2887 | 0.946 | 97 | 645 | ||
4 | A1 | 1530 | 1476 | 0.964 | 97 | 646 | ||
5 | A1 | 1509 | 1462 | 0.969 | 97 | 647 | ||
6 | A1 | 1442 | 1392 | 0.965 | 97 | 648 | ||
7 | A1 | 1193 | 1158 | 0.970 | 97 | 649 | ||
8 | A1 | 884 | 869 | 0.983 | 97 | 650 | ||
9 | A1 | 371 | 369 | 0.995 | 97 | 651 | ||
10 | A2 | 3113 | 2967 | 0.953 | 97 | 652 | ||
11 | A2 | 1507 | 1451 | 0.963 | 97 | 653 | ||
12 | A2 | 1332 | 1278 | 0.960 | 97 | 654 | ||
13 | A2 | 923 | 940 | 1.018 | 97 | 655 | ||
14 | A2 | 221 | 216 | 0.977 | 97 | 656 | ||
15 | B1 | 3124 | 2973 | 0.952 | 97 | 657 | ||
16 | B1 | 3079 | 2968 | 0.964 | 97 | 658 | ||
17 | B1 | 1525 | 1472 | 0.966 | 97 | 659 | ||
18 | B1 | 1231 | 1192 | 0.968 | 97 | 660 | ||
19 | B1 | 762 | 748 | 0.982 | 97 | 661 | ||
20 | B1 | 279 | 268 | 0.961 | 97 | 662 | ||
21 | B2 | 3123 | 2968 | 0.950 | 97 | 663 | ||
22 | B2 | 3048 | 2887 | 0.947 | 97 | 664 | ||
23 | B2 | 1514 | 1464 | 0.967 | 97 | 665 | ||
24 | B2 | 1425 | 1378 | 0.967 | 97 | 666 | ||
25 | B2 | 1386 | 1338 | 0.965 | 97 | 667 | ||
26 | B2 | 1072 | 1054 | 0.984 | 97 | 668 | ||
27 | B2 | 943 | 922 | 0.977 | 97 | 669 | ||
CH3CHClCH3 | Propane, 2-chloro- | 1 | A' | 3159 | 3005 | 0.951 | 98 | 670 |
2 | A' | 3138 | 2955 | 0.942 | 98 | 671 | ||
3 | A' | 3117 | 2927 | 0.939 | 98 | 672 | ||
4 | A' | 3062 | 2878 | 0.940 | 98 | 673 | ||
5 | A' | 1522 | 1472 | 0.967 | 98 | 674 | ||
6 | A' | 1511 | 1454 | 0.962 | 98 | 675 | ||
7 | A' | 1445 | 1390 | 0.962 | 98 | 676 | ||
8 | A' | 1311 | 1270 | 0.969 | 98 | 677 | ||
9 | A' | 1205 | 1163 | 0.965 | 98 | 678 | ||
10 | A' | 1097 | 1065 | 0.971 | 98 | 679 | ||
11 | A' | 905 | 888 | 0.982 | 98 | 680 | ||
12 | A' | 627 | 633 | 1.010 | 98 | 681 | ||
13 | A' | 427 | 418 | 0.980 | 98 | 682 | ||
14 | A' | 341 | 336 | 0.985 | 98 | 683 | ||
15 | A' | 279 | 253 | 0.906 | 98 | 684 | ||
16 | A" | 3154 | 2997 | 0.950 | 98 | 685 | ||
17 | A" | 3129 | 2985 | 0.954 | 98 | 686 | ||
18 | A" | 3058 | 2947 | 0.964 | 98 | 687 | ||
19 | A" | 1502 | 1472 | 0.980 | 98 | 688 | ||
20 | A" | 1497 | 1454 | 0.971 | 98 | 689 | ||
21 | A" | 1428 | 1377 | 0.964 | 98 | 690 | ||
22 | A" | 1377 | 1334 | 0.969 | 98 | 691 | ||
23 | A" | 1162 | 1123 | 0.966 | 98 | 692 | ||
24 | A" | 966 | 972 | 1.006 | 98 | 693 | ||
25 | A" | 957 | 936 | 0.978 | 98 | 694 | ||
26 | A" | 325 | 317 | 0.975 | 98 | 695 | ||
27 | A" | 244 | 276 | 1.129 | 98 | 696 | ||
C4H8 | cyclobutane | 1 | A1 | 3117 | 2951 | 0.947 | 99 | 697 |
2 | A1 | 3082 | 2862 | 0.929 | 99 | 698 | ||
3 | A1 | 1540 | 1468 | 0.953 | 99 | 699 | ||
4 | A1 | 1193 | 1153 | 0.966 | 99 | 700 | ||
5 | A1 | 1025 | 1004 | 0.980 | 99 | 701 | ||
6 | A1 | 225 | 199 | 0.886 | 99 | 702 | ||
7 | A2 | 1268 | 1260 | 0.994 | 99 | 703 | ||
8 | A2 | 971 | 941 | 0.969 | 99 | 704 | ||
9 | B1 | 1272 | 1231 | 0.968 | 99 | 705 | ||
10 | B1 | 1169 | 1142 | 0.977 | 99 | 706 | ||
11 | B1 | 945 | 928 | 0.982 | 99 | 707 | ||
12 | B2 | 3147 | 2973 | 0.945 | 99 | 708 | ||
13 | B2 | 3075 | 2934 | 0.954 | 99 | 709 | ||
14 | B2 | 1508 | 1440 | 0.955 | 99 | 710 | ||
15 | B2 | 912 | 883 | 0.968 | 99 | 711 | ||
16 | B2 | 636 | 625 | 0.983 | 99 | 712 | ||
17 | E | 3130 | 2959 | 0.945 | 99 | 713 | ||
18 | E | 3076 | 2862 | 0.930 | 99 | 714 | ||
19 | E | 1502 | 1441 | 0.960 | 99 | 715 | ||
20 | E | 1304 | 1252 | 0.960 | 99 | 716 | ||
21 | E | 1259 | 1217 | 0.966 | 99 | 717 | ||
22 | E | 921 | 893 | 0.970 | 99 | 718 | ||
23 | E | 765 | 746 | 0.975 | 99 | 719 | ||
CH3CH2CH2CN | Butanenitrile | 1 | A' | 3137 | 2977 | 0.949 | 100 | 720 |
2 | A' | 3079 | 2895 | 0.940 | 100 | 721 | ||
3 | A' | 3068 | 2888 | 0.941 | 100 | 722 | ||
4 | A' | 3057 | 2883 | 0.943 | 100 | 723 | ||
5 | A' | 2300 | 2263 | 0.984 | 100 | 724 | ||
6 | A' | 1526 | 1472 | 0.964 | 100 | 725 | ||
7 | A' | 1512 | 1457 | 0.963 | 100 | 726 | ||
8 | A' | 1491 | 1438 | 0.964 | 100 | 727 | ||
9 | A' | 1438 | 1393 | 0.969 | 100 | 728 | ||
10 | A' | 1407 | 1346 | 0.956 | 100 | 729 | ||
11 | A' | 1322 | 1334 | 1.009 | 100 | 730 | ||
12 | A' | 1128 | 1100 | 0.975 | 100 | 731 | ||
13 | A' | 1058 | 1053 | 0.995 | 100 | 732 | ||
14 | A' | 962 | 920 | 0.956 | 100 | 733 | ||
15 | A' | 889 | 842 | 0.947 | 100 | 734 | ||
16 | A' | 529 | 551 | 1.041 | 100 | 735 | ||
17 | A' | 350 | 358 | 1.024 | 100 | 736 | ||
18 | A' | 165 | 100 | 737 | ||||
19 | A" | 3135 | 2986 | 0.952 | 100 | 738 | ||
20 | A" | 3116 | 2964 | 0.951 | 100 | 739 | ||
21 | A" | 3101 | 2950 | 0.951 | 100 | 740 | ||
22 | A" | 1519 | 1469 | 0.967 | 100 | 741 | ||
23 | A" | 1343 | 1267 | 0.943 | 100 | 742 | ||
24 | A" | 1277 | 1234 | 0.967 | 100 | 743 | ||
25 | A" | 1145 | 1083 | 0.946 | 100 | 744 | ||
26 | A" | 889 | 871 | 0.980 | 100 | 745 | ||
27 | A" | 756 | 764 | 1.011 | 100 | 746 | ||
28 | A" | 378 | 370 | 0.978 | 100 | 747 | ||
29 | A" | 246 | 100 | 748 | ||||
30 | A" | 96 | 100 | 749 | ||||
CH3CH2CH2CH3 | Butane | Ag | 429 | 1442 | 3.362 | 101 | 750 | |
Ag | 851 | 1151 | 1.352 | 101 | 751 | |||
Au | 1306 | 1257 | 0.963 | 101 | 752 | |||
Bg | 1516 | 1300 | 0.857 | 101 | 753 | |||
Bu | 3045 | 2870 | 0.943 | 101 | 754 | |||
Bu | 3051 | 2853 | 0.935 | 101 | 755 | |||
Bu | 3124 | 271 | 0.087 | 101 | 756 | |||
C8H8 | cubane | 1 | A1g | 3159 | 2995 | 0.948 | 102 | 757 |
2 | A1g | 1021 | 1002 | 0.981 | 102 | 758 | ||
3 | A2u | 3123 | 2978 | 0.953 | 102 | 759 | ||
4 | A2u | 1008 | 839 | 0.833 | 102 | 760 | ||
5 | Eg | 1121 | 1083 | 0.966 | 102 | 761 | ||
6 | Eg | 918 | 912 | 0.993 | 102 | 762 | ||
7 | Eu | 1170 | 1151 | 0.984 | 102 | 763 | ||
8 | Eu | 606 | 617 | 1.017 | 102 | 764 | ||
9 | T1g | 1152 | 1130 | 0.981 | 102 | 765 | ||
10 | T1u | 3141 | 2978 | 0.948 | 102 | 766 | ||
11 | T1u | 1276 | 1230 | 0.964 | 102 | 767 | ||
12 | T1u | 865 | 853 | 0.987 | 102 | 768 | ||
13 | T2g | 3133 | 2970 | 0.948 | 102 | 769 | ||
14 | T2g | 1191 | 1182 | 0.992 | 102 | 770 | ||
15 | T2g | 826 | 821 | 0.994 | 102 | 771 | ||
16 | T2g | 622 | 665 | 1.069 | 102 | 772 | ||
17 | T2u | 1066 | 1036 | 0.971 | 102 | 773 | ||
18 | T2u | 839 | 829 | 0.988 | 102 | 774 |
500 | |||||||||||||||||||||||||||||||||||||||||||
400 | |||||||||||||||||||||||||||||||||||||||||||
300 | |||||||||||||||||||||||||||||||||||||||||||
200 | |||||||||||||||||||||||||||||||||||||||||||
100 | |||||||||||||||||||||||||||||||||||||||||||
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 |