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 | ||
0.989 ± 0.061 | 107 | 802 | cccbdb |
Formula | Name | Mode | Symmetry | Frequency | Count | |||
---|---|---|---|---|---|---|---|---|
Theory | Experiment | ratio | molecules | vibrations | ||||
H2 | Hydrogen diatomic | 1 | Σg | 4321 | 4161 | 0.963 | 1 | 1 |
LiH | Lithium Hydride | 1 | Σ | 1369 | 1360 | 0.994 | 2 | 2 |
Na2 | Sodium diatomic | 1 | Σg | 153 | 158 | 1.031 | 3 | 3 |
BeH | beryllium monohydride | 1 | Σ | 2011 | 1987 | 0.988 | 4 | 4 |
MgH | magnesium monohydride | 1 | Σ | 1357 | 1432 | 1.055 | 5 | 5 |
BH | Boron monohydride | 1 | Σ | 2247 | 2269 | 1.010 | 6 | 6 |
SiH | Silylidyne | 1 | Σ | 1945 | 1971 | 1.013 | 7 | 7 |
CN | Cyano radical | 1 | Σ | 2103 | 2042 | 0.971 | 8 | 8 |
N2 | Nitrogen diatomic | 1 | Σg | 2363 | 2330 | 0.986 | 9 | 9 |
1 | Σg | 1483 | 1733 | 1.169 | 9 | 10 | ||
PH | phosphorus monohydride | 1 | Σ | 2281 | 2276 | 0.998 | 10 | 11 |
P2 | Phosphorus diatomic | 1 | Σg | 773 | 775 | 1.002 | 11 | 12 |
OH | Hydroxyl radical | 1 | Σ | 3581 | 3570 | 0.997 | 12 | 13 |
LiO | lithium oxide | 1 | Σ | 763 | 799 | 1.047 | 13 | 14 |
BO | boron monoxide | 1 | Σ | 1843 | 1862 | 1.010 | 14 | 15 |
CO | Carbon monoxide | 1 | Σ | 2134 | 2143 | 1.004 | 15 | 16 |
NaO | sodium monoxide | 1 | Σ | 451 | 16 | 17 | ||
HS | Mercapto radical | 1 | Σ | 2591 | 2599 | 1.003 | 17 | 18 |
SO | Sulfur monoxide | 1 | Σ | 1071 | 1138 | 1.062 | 18 | 19 |
1 | Σ | 1066 | 1054 | 0.989 | 18 | 20 | ||
S2 | Sulfur diatomic | 1 | Σg | 679 | 720 | 1.060 | 19 | 21 |
HF | Hydrogen fluoride | 1 | Σ | 3966 | 3961 | 0.999 | 20 | 22 |
LiF | lithium fluoride | 1 | Σ | 865 | 896 | 1.036 | 21 | 23 |
CF | Fluoromethylidyne | 1 | Σ | 1251 | 1286 | 1.028 | 22 | 24 |
F2 | Fluorine diatomic | 1 | Σg | 982 | 894 | 0.911 | 23 | 25 |
NaF | sodium fluoride | 1 | Σ | 506 | 529 | 1.044 | 24 | 26 |
SiF | silicon monofluoride | 1 | Σ | 779 | 848 | 1.089 | 25 | 27 |
SF | Monosulfur monofluoride | 1 | Σ | 778 | 829 | 1.065 | 26 | 28 |
HCl | Hydrogen chloride | 1 | Σ | 2878 | 2886 | 1.003 | 27 | 29 |
LiCl | lithium chloride | 1 | Σ | 618 | 634 | 1.027 | 28 | 30 |
ClF | Chlorine monofluoride | 1 | Σ | 735 | 773 | 1.052 | 29 | 31 |
NaCl | Sodium Chloride | 1 | Σ | 343 | 361 | 1.053 | 30 | 32 |
AlCl | Aluminum monochloride | 1 | Σ | 452 | 478 | 1.057 | 31 | 33 |
SCl | sulfur monochloride | 1 | Σ | 542 | 577 | 1.064 | 32 | 34 |
Cl2 | Chlorine diatomic | 1 | Σg | 516 | 554 | 1.075 | 33 | 35 |
MgH2 | magnesium dihydride | 2 | Σu | 1586 | 1572 | 0.991 | 34 | 36 |
3 | Πu | 443 | 440 | 0.992 | 34 | 37 | ||
SiH2 | silicon dihydride | 1 | A1 | 1969 | 1996 | 1.013 | 35 | 38 |
2 | A1 | 976 | 999 | 1.024 | 35 | 39 | ||
3 | B2 | 1975 | 1993 | 1.009 | 35 | 40 | ||
NH2 | Amino radical | 1 | A1 | 3246 | 3219 | 0.992 | 36 | 41 |
2 | A1 | 1470 | 1497 | 1.018 | 36 | 42 | ||
3 | B2 | 3346 | 3301 | 0.987 | 36 | 43 | ||
HCN | Hydrogen cyanide | 1 | Σ | 3372 | 3312 | 0.982 | 37 | 44 |
2 | Σ | 2130 | 2089 | 0.981 | 37 | 45 | ||
3 | Π | 738 | 712 | 0.964 | 37 | 46 | ||
H2O | Water | 1 | A1 | 3694 | 3657 | 0.990 | 38 | 47 |
2 | A1 | 1570 | 1595 | 1.016 | 38 | 48 | ||
3 | B2 | 3807 | 3756 | 0.987 | 38 | 49 | ||
HBO | Boron hydride oxide | 1 | Σ | 2830 | 2850 | 1.007 | 39 | 50 |
2 | Σ | 1801 | 1826 | 1.014 | 39 | 51 | ||
3 | Π | 742 | 756 | 1.019 | 39 | 52 | ||
HO2 | Hydroperoxy radical | 1 | A' | 3412 | 3436 | 1.007 | 40 | 53 |
2 | A' | 1363 | 1392 | 1.021 | 40 | 54 | ||
3 | A' | 1096 | 1098 | 1.002 | 40 | 55 | ||
CO2 | Carbon dioxide | 1 | Σg | 1327 | 1333 | 1.004 | 41 | 56 |
2 | Σu | 2373 | 2349 | 0.990 | 41 | 57 | ||
3 | Πu | 643 | 667 | 1.037 | 41 | 58 | ||
N2O | Nitrous oxide | 1 | Σ | 2289 | 2224 | 0.972 | 42 | 59 |
2 | Σ | 1301 | 1285 | 0.988 | 42 | 60 | ||
3 | Π | 570 | 589 | 1.033 | 42 | 61 | ||
H2S | Hydrogen sulfide | 1 | A1 | 2615 | 2615 | 1.000 | 43 | 62 |
2 | A1 | 1165 | 1183 | 1.016 | 43 | 63 | ||
3 | B2 | 2635 | 2626 | 0.997 | 43 | 64 | ||
OCS | Carbonyl sulfide | 1 | Σ | 2070 | 2062 | 0.996 | 44 | 65 |
2 | Σ | 861 | 859 | 0.997 | 44 | 66 | ||
3 | Π | 499 | 520 | 1.042 | 44 | 67 | ||
SO2 | Sulfur dioxide | 1 | A1 | 1067 | 1151 | 1.079 | 45 | 68 |
2 | A1 | 472 | 518 | 1.098 | 45 | 69 | ||
3 | B2 | 1229 | 1362 | 1.108 | 45 | 70 | ||
CS2 | Carbon disulfide | 1 | Σg | 657 | 658 | 1.002 | 46 | 71 |
2 | Σu | 1539 | 1535 | 0.998 | 46 | 72 | ||
3 | Πu | 386 | 397 | 1.027 | 46 | 73 | ||
CF2 | Difluoromethylene | 1 | A1 | 1166 | 1225 | 1.051 | 47 | 74 |
2 | A1 | 640 | 667 | 1.042 | 47 | 75 | ||
3 | B2 | 1045 | 1114 | 1.066 | 47 | 76 | ||
HOCl | hypochlorous acid | 1 | A' | 3645 | 3609 | 0.990 | 48 | 77 |
2 | A' | 1186 | 1239 | 1.045 | 48 | 78 | ||
3 | A' | 700 | 724 | 1.035 | 48 | 79 | ||
AlH3 | aluminum trihydride | 1 | A1' | 1863 | 1900 | 1.020 | 49 | 80 |
2 | A2" | 681 | 698 | 1.025 | 49 | 81 | ||
3 | E' | 1880 | 1883 | 1.002 | 49 | 82 | ||
4 | E' | 762 | 783 | 1.028 | 49 | 83 | ||
C2H2 | Acetylene | 1 | Σg | 3452 | 3374 | 0.977 | 50 | 84 |
2 | Σg | 2016 | 1974 | 0.979 | 50 | 85 | ||
3 | Σu | 3355 | 3289 | 0.980 | 50 | 86 | ||
4 | Πg | 559 | 612 | 1.095 | 50 | 87 | ||
5 | Πu | 733 | 730 | 0.996 | 50 | 88 | ||
SiH3 | Silyl radical | 1 | A1 | 2128 | 2136 | 1.004 | 51 | 89 |
2 | A1 | 701 | 728 | 1.038 | 51 | 90 | ||
3 | E | 2176 | 2185 | 1.004 | 51 | 91 | ||
4 | E | 892 | 922 | 1.033 | 51 | 92 | ||
NH3 | Ammonia | 1 | A1 | 3391 | 3337 | 0.984 | 52 | 93 |
2 | A1 | 998 | 950 | 0.952 | 52 | 94 | ||
3 | E | 3526 | 3444 | 0.977 | 52 | 95 | ||
4 | E | 1626 | 1627 | 1.001 | 52 | 96 | ||
C2N2 | Cyanogen | 1 | Σg | 2339 | 2330 | 0.996 | 53 | 97 |
2 | Σg | 873 | 846 | 0.969 | 53 | 98 | ||
3 | Σu | 2180 | 2158 | 0.990 | 53 | 99 | ||
4 | Πg | 540 | 503 | 0.932 | 53 | 100 | ||
5 | Πu | 242 | 234 | 0.968 | 53 | 101 | ||
PH3 | Phosphine | 1 | A1 | 2320 | 2323 | 1.001 | 54 | 102 |
2 | A1 | 984 | 992 | 1.009 | 54 | 103 | ||
3 | E | 2338 | 2328 | 0.996 | 54 | 104 | ||
4 | E | 1097 | 1118 | 1.019 | 54 | 105 | ||
H2CO | Formaldehyde | 1 | A1 | 2792 | 2782 | 0.996 | 55 | 106 |
2 | A1 | 1771 | 1746 | 0.986 | 55 | 107 | ||
3 | A1 | 1496 | 1500 | 1.003 | 55 | 108 | ||
4 | B1 | 1164 | 1167 | 1.002 | 55 | 109 | ||
5 | B2 | 2838 | 2843 | 1.002 | 55 | 110 | ||
6 | B2 | 1231 | 1249 | 1.014 | 55 | 111 | ||
H2O2 | Hydrogen peroxide | 1 | A | 3645 | 3599 | 0.987 | 56 | 112 |
2 | A | 1388 | 1402 | 1.010 | 56 | 113 | ||
3 | A | 890 | 877 | 0.985 | 56 | 114 | ||
4 | A | 343 | 371 | 1.082 | 56 | 115 | ||
5 | B | 3645 | 3608 | 0.990 | 56 | 116 | ||
6 | B | 1236 | 1266 | 1.024 | 56 | 117 | ||
H2CS | Thioformaldehyde | 1 | A1 | 2987 | 2971 | 0.995 | 57 | 118 |
2 | A1 | 1450 | 1456 | 1.004 | 57 | 119 | ||
3 | A1 | 1057 | 1059 | 1.002 | 57 | 120 | ||
4 | B1 | 990 | 990 | 1.001 | 57 | 121 | ||
5 | B2 | 3070 | 3025 | 0.985 | 57 | 122 | ||
6 | B2 | 979 | 991 | 1.012 | 57 | 123 | ||
H2S2 | Disulfane | 1 | A | 2544 | 2556 | 1.005 | 58 | 124 |
2 | A | 853 | 882 | 1.034 | 58 | 125 | ||
3 | A | 485 | 515 | 1.060 | 58 | 126 | ||
4 | A | 432 | 417 | 0.966 | 58 | 127 | ||
5 | B | 2547 | 2559 | 1.005 | 58 | 128 | ||
6 | B | 851 | 878 | 1.032 | 58 | 129 | ||
BF3 | Borane, trifluoro- | 1 | A1' | 860 | 888 | 1.033 | 59 | 130 |
2 | A2" | 657 | 691 | 1.052 | 59 | 131 | ||
3 | E' | 1417 | 1449 | 1.023 | 59 | 132 | ||
4 | E' | 456 | 480 | 1.053 | 59 | 133 | ||
AlF3 | Aluminum trifluoride | 1 | A1' | 649 | 690 | 1.063 | 60 | 134 |
2 | A2" | 281 | 297 | 1.056 | 60 | 135 | ||
3 | E' | 906 | 935 | 1.032 | 60 | 136 | ||
4 | E' | 231 | 263 | 1.136 | 60 | 137 | ||
ClF3 | Chlorine trifluoride | 1 | A1 | 641 | 752 | 1.173 | 61 | 138 |
2 | A1 | 476 | 529 | 1.112 | 61 | 139 | ||
3 | A1 | 234 | 328 | 1.403 | 61 | 140 | ||
4 | B1 | 289 | 328 | 1.136 | 61 | 141 | ||
5 | B2 | 667 | 702 | 1.052 | 61 | 142 | ||
6 | B2 | 343 | 442 | 1.290 | 61 | 143 | ||
CH4 | Methane | 1 | A1 | 2974 | 2917 | 0.981 | 62 | 144 |
2 | E | 1514 | 1534 | 1.013 | 62 | 145 | ||
3 | T2 | 3090 | 3019 | 0.977 | 62 | 146 | ||
4 | T2 | 1293 | 1306 | 1.010 | 62 | 147 | ||
SiH4 | Silane | 1 | A1 | 2164 | 2187 | 1.011 | 63 | 148 |
2 | E | 939 | 975 | 1.038 | 63 | 149 | ||
3 | T2 | 2182 | 2191 | 1.004 | 63 | 150 | ||
4 | T2 | 864 | 914 | 1.058 | 63 | 151 | ||
NH2OH | hydroxylamine | 1 | A' | 3694 | 3650 | 0.988 | 64 | 152 |
2 | A' | 3336 | 3294 | 0.988 | 64 | 153 | ||
3 | A' | 1617 | 1605 | 0.992 | 64 | 154 | ||
4 | A' | 1355 | 1353 | 0.999 | 64 | 155 | ||
5 | A' | 1112 | 1115 | 1.004 | 64 | 156 | ||
6 | A' | 876 | 895 | 1.022 | 64 | 157 | ||
7 | A" | 3422 | 3359 | 0.982 | 64 | 158 | ||
8 | A" | 1280 | 1295 | 1.011 | 64 | 159 | ||
9 | A" | 425 | 386 | 0.908 | 64 | 160 | ||
CH2CO | Ketene | 1 | A1 | 3122 | 3070 | 0.984 | 65 | 161 |
2 | A1 | 2181 | 2152 | 0.986 | 65 | 162 | ||
3 | A1 | 1358 | 1388 | 1.022 | 65 | 163 | ||
4 | A1 | 1145 | 1118 | 0.976 | 65 | 164 | ||
5 | B1 | 565 | 588 | 1.041 | 65 | 165 | ||
6 | B1 | 518 | 528 | 1.020 | 65 | 166 | ||
7 | B2 | 3212 | 3166 | 0.986 | 65 | 167 | ||
8 | B2 | 951 | 977 | 1.027 | 65 | 168 | ||
9 | B2 | 423 | 433 | 1.023 | 65 | 169 | ||
HCOOH | Formic acid | 1 | A' | 3593 | 3570 | 0.994 | 66 | 170 |
2 | A' | 2971 | 2943 | 0.991 | 66 | 171 | ||
3 | A' | 1767 | 1770 | 1.002 | 66 | 172 | ||
4 | A' | 1365 | 1387 | 1.016 | 66 | 173 | ||
5 | A' | 1258 | 1229 | 0.977 | 66 | 174 | ||
6 | A' | 1078 | 1105 | 1.025 | 66 | 175 | ||
7 | A' | 606 | 625 | 1.031 | 66 | 176 | ||
8 | A" | 1008 | 1033 | 1.025 | 66 | 177 | ||
9 | A" | 686 | 638 | 0.930 | 66 | 178 | ||
CH3F | Methyl fluoride | 1 | A1 | 2956 | 2930 | 0.991 | 67 | 179 |
2 | A1 | 1442 | 1464 | 1.015 | 67 | 180 | ||
3 | A1 | 1020 | 1049 | 1.029 | 67 | 181 | ||
4 | E | 3040 | 3006 | 0.989 | 67 | 182 | ||
5 | E | 1436 | 1467 | 1.022 | 67 | 183 | ||
6 | E | 1151 | 1182 | 1.027 | 67 | 184 | ||
CH3Cl | Methyl chloride | 1 | A1 | 3008 | 2966 | 0.986 | 68 | 185 |
2 | A1 | 1341 | 1355 | 1.010 | 68 | 186 | ||
3 | A1 | 705 | 732 | 1.038 | 68 | 187 | ||
4 | E | 3109 | 3042 | 0.978 | 68 | 188 | ||
5 | E | 1431 | 1455 | 1.016 | 68 | 189 | ||
6 | E | 994 | 1015 | 1.021 | 68 | 190 | ||
SiH2Cl2 | dichlorosilane | 1 | A1 | 2196 | 2224 | 1.013 | 69 | 191 |
2 | A1 | 906 | 954 | 1.052 | 69 | 192 | ||
3 | A1 | 501 | 527 | 1.053 | 69 | 193 | ||
4 | A1 | 178 | 188 | 1.057 | 69 | 194 | ||
5 | A2 | 674 | 710 | 1.054 | 69 | 195 | ||
6 | B1 | 2217 | 2237 | 1.009 | 69 | 196 | ||
7 | B1 | 567 | 602 | 1.063 | 69 | 197 | ||
8 | B2 | 834 | 876 | 1.051 | 69 | 198 | ||
9 | B2 | 559 | 590 | 1.056 | 69 | 199 | ||
CHCl3 | Chloroform | 1 | A1 | 3107 | 3034 | 0.977 | 70 | 200 |
2 | A1 | 649 | 680 | 1.047 | 70 | 201 | ||
3 | A1 | 355 | 366 | 1.031 | 70 | 202 | ||
4 | E | 1189 | 1220 | 1.026 | 70 | 203 | ||
5 | E | 701 | 774 | 1.104 | 70 | 204 | ||
6 | E | 250 | 260 | 1.040 | 70 | 205 | ||
CCl4 | Carbon tetrachloride | 1 | A1 | 439 | 459 | 1.046 | 71 | 206 |
2 | E | 209 | 217 | 1.040 | 71 | 207 | ||
3 | T2 | 709 | 776 | 1.094 | 71 | 208 | ||
4 | T2 | 304 | 314 | 1.031 | 71 | 209 | ||
CH2BrCl | Methane, bromochloro- | 1 | A' | 3061 | 3003 | 0.981 | 72 | 210 |
2 | A' | 1398 | 1482 | 1.060 | 72 | 211 | ||
3 | A' | 1212 | 1231 | 1.016 | 72 | 212 | ||
4 | A' | 699 | 744 | 1.065 | 72 | 213 | ||
5 | A' | 579 | 614 | 1.061 | 72 | 214 | ||
6 | A' | 217 | 229 | 1.054 | 72 | 215 | ||
7 | A" | 3146 | 3066 | 0.975 | 72 | 216 | ||
8 | A" | 1106 | 1128 | 1.020 | 72 | 217 | ||
9 | A" | 826 | 852 | 1.032 | 72 | 218 | ||
C2H4 | Ethylene | 1 | Ag | 3077 | 3026 | 0.984 | 73 | 219 |
2 | Ag | 1644 | 1623 | 0.987 | 73 | 220 | ||
3 | Ag | 1345 | 1342 | 0.998 | 73 | 221 | ||
4 | Au | 1033 | 1023 | 0.990 | 73 | 222 | ||
5 | B1u | 3063 | 2989 | 0.976 | 73 | 223 | ||
6 | B1u | 1426 | 1444 | 1.013 | 73 | 224 | ||
7 | B2g | 932 | 940 | 1.008 | 73 | 225 | ||
8 | B2u | 3164 | 3105 | 0.981 | 73 | 226 | ||
9 | B2u | 810 | 826 | 1.020 | 73 | 227 | ||
10 | B3g | 3136 | 3086 | 0.984 | 73 | 228 | ||
11 | B3g | 1201 | 1217 | 1.013 | 73 | 229 | ||
12 | B3u | 940 | 949 | 1.010 | 73 | 230 | ||
C4H2 | Diacetylene | 6 | Πg | 604 | 627 | 1.038 | 74 | 231 |
7 | Πg | 513 | 482 | 0.940 | 74 | 232 | ||
8 | Πu | 612 | 630 | 1.030 | 74 | 233 | ||
9 | Πu | 231 | 231 | 0.999 | 74 | 234 | ||
N2H4 | Hydrazine | 1 | A | 3474 | 3398 | 0.978 | 75 | 235 |
2 | A | 3365 | 3329 | 0.989 | 75 | 236 | ||
3 | A | 1650 | 1642 | 0.995 | 75 | 237 | ||
4 | A | 1289 | 1275 | 0.989 | 75 | 238 | ||
5 | A | 1094 | 1076 | 0.983 | 75 | 239 | ||
6 | A | 762 | 780 | 1.024 | 75 | 240 | ||
7 | A | 453 | 377 | 0.832 | 75 | 241 | ||
8 | B | 3480 | 3350 | 0.963 | 75 | 242 | ||
9 | B | 3356 | 3314 | 0.988 | 75 | 243 | ||
10 | B | 1629 | 1628 | 1.000 | 75 | 244 | ||
11 | B | 1262 | 1275 | 1.010 | 75 | 245 | ||
12 | B | 947 | 966 | 1.020 | 75 | 246 | ||
CH3OH | Methyl alcohol | 1 | A' | 3715 | 3681 | 0.991 | 76 | 247 |
2 | A' | 3052 | 3000 | 0.983 | 76 | 248 | ||
3 | A' | 2915 | 2844 | 0.976 | 76 | 249 | ||
4 | A' | 1455 | 1477 | 1.015 | 76 | 250 | ||
5 | A' | 1435 | 1455 | 1.014 | 76 | 251 | ||
6 | A' | 1326 | 1345 | 1.015 | 76 | 252 | ||
7 | A' | 1050 | 1060 | 1.010 | 76 | 253 | ||
8 | A' | 1008 | 1033 | 1.025 | 76 | 254 | ||
9 | A" | 2962 | 2960 | 0.999 | 76 | 255 | ||
10 | A" | 1436 | 1477 | 1.029 | 76 | 256 | ||
11 | A" | 1128 | 1165 | 1.033 | 76 | 257 | ||
12 | A" | 314 | 200 | 0.637 | 76 | 258 | ||
CH2NOH | formaldoxime | 1 | A' | 3695 | 3650 | 0.988 | 77 | 259 |
2 | A' | 3160 | 3110 | 0.984 | 77 | 260 | ||
3 | A' | 3026 | 2973 | 0.983 | 77 | 261 | ||
4 | A' | 1647 | 1639 | 0.995 | 77 | 262 | ||
5 | A' | 1403 | 1410 | 1.006 | 77 | 263 | ||
6 | A' | 1307 | 1319 | 1.009 | 77 | 264 | ||
7 | A' | 1137 | 1166 | 1.025 | 77 | 265 | ||
8 | A' | 874 | 893 | 1.021 | 77 | 266 | ||
9 | A' | 516 | 530 | 1.027 | 77 | 267 | ||
10 | A" | 925 | 953 | 1.030 | 77 | 268 | ||
11 | A" | 776 | 774 | 0.998 | 77 | 269 | ||
12 | A" | 450 | 400 | 0.889 | 77 | 270 | ||
CH3SH | Methanethiol | 1 | A' | 3086 | 3000 | 0.972 | 78 | 271 |
2 | A' | 2993 | 2931 | 0.979 | 78 | 272 | ||
3 | A' | 2602 | 2597 | 0.998 | 78 | 273 | ||
4 | A' | 1437 | 1475 | 1.026 | 78 | 274 | ||
5 | A' | 1319 | 1335 | 1.012 | 78 | 275 | ||
6 | A' | 1059 | 1074 | 1.014 | 78 | 276 | ||
7 | A' | 777 | 803 | 1.033 | 78 | 277 | ||
8 | A' | 686 | 708 | 1.031 | 78 | 278 | ||
9 | A" | 3081 | 3000 | 0.974 | 78 | 279 | ||
10 | A" | 1425 | 1430 | 1.003 | 78 | 280 | ||
11 | A" | 942 | 976 | 1.036 | 78 | 281 | ||
CF2CCl2 | difluorodichloroethylene | 1 | A1 | 1719 | 1749 | 1.018 | 79 | 282 |
2 | A1 | 1005 | 1032 | 1.027 | 79 | 283 | ||
3 | A1 | 611 | 622 | 1.018 | 79 | 284 | ||
4 | A1 | 424 | 434 | 1.023 | 79 | 285 | ||
5 | A1 | 254 | 258 | 1.015 | 79 | 286 | ||
6 | A2 | 145 | 167 | 1.149 | 79 | 287 | ||
7 | B1 | 549 | 564 | 1.028 | 79 | 288 | ||
8 | B1 | 314 | 323 | 1.028 | 79 | 289 | ||
9 | B2 | 1268 | 1327 | 1.046 | 79 | 290 | ||
10 | B2 | 929 | 989 | 1.065 | 79 | 291 | ||
11 | B2 | 441 | 459 | 1.041 | 79 | 292 | ||
12 | B2 | 184 | 192 | 1.046 | 79 | 293 | ||
B2Cl4 | Diboron tetrachloride | 1 | A1 | 1109 | 1122 | 1.011 | 80 | 294 |
2 | A1 | 395 | 401 | 1.015 | 80 | 295 | ||
3 | A1 | 169 | 176 | 1.039 | 80 | 296 | ||
5 | B2 | 710 | 728 | 1.025 | 80 | 297 | ||
6 | B2 | 285 | 289 | 1.015 | 80 | 298 | ||
7 | E | 888 | 917 | 1.033 | 80 | 299 | ||
8 | E | 474 | 512 | 1.080 | 80 | 300 | ||
9 | E | 93 | 104 | 1.114 | 80 | 301 | ||
CH2CCH2 | allene | 1 | A1 | 3062 | 3015 | 0.985 | 81 | 302 |
2 | A1 | 1430 | 1443 | 1.009 | 81 | 303 | ||
3 | A1 | 1088 | 1073 | 0.986 | 81 | 304 | ||
4 | B1 | 860 | 865 | 1.006 | 81 | 305 | ||
5 | B2 | 3058 | 3007 | 0.983 | 81 | 306 | ||
6 | B2 | 2007 | 1957 | 0.975 | 81 | 307 | ||
7 | B2 | 1375 | 1398 | 1.017 | 81 | 308 | ||
8 | E | 3133 | 3086 | 0.985 | 81 | 309 | ||
9 | E | 979 | 999 | 1.021 | 81 | 310 | ||
10 | E | 823 | 841 | 1.022 | 81 | 311 | ||
11 | E | 358 | 355 | 0.991 | 81 | 312 | ||
CH3NH2 | methyl amine | 1 | A' | 3420 | 3361 | 0.983 | 82 | 313 |
2 | A' | 2996 | 2961 | 0.988 | 82 | 314 | ||
3 | A' | 2886 | 2820 | 0.977 | 82 | 315 | ||
4 | A' | 1620 | 1623 | 1.002 | 82 | 316 | ||
5 | A' | 1444 | 1473 | 1.020 | 82 | 317 | ||
6 | A' | 1412 | 1430 | 1.013 | 82 | 318 | ||
7 | A' | 1130 | 1130 | 1.000 | 82 | 319 | ||
8 | A' | 1041 | 1044 | 1.003 | 82 | 320 | ||
9 | A' | 803 | 780 | 0.972 | 82 | 321 | ||
10 | A" | 3504 | 3427 | 0.978 | 82 | 322 | ||
11 | A" | 3036 | 2985 | 0.983 | 82 | 323 | ||
12 | A" | 1469 | 1485 | 1.011 | 82 | 324 | ||
13 | A" | 1307 | 1335 | 1.021 | 82 | 325 | ||
14 | A" | 951 | 82 | 326 | ||||
15 | A" | 305 | 268 | 0.878 | 82 | 327 | ||
CH2N4 | 1H-Tetrazole | 1 | A' | 3552 | 3447 | 0.970 | 83 | 328 |
2 | A' | 3212 | 3102 | 0.966 | 83 | 329 | ||
3 | A' | 1445 | 1441 | 0.997 | 83 | 330 | ||
4 | A' | 1401 | 1384 | 0.988 | 83 | 331 | ||
5 | A' | 1228 | 1259 | 1.026 | 83 | 332 | ||
6 | A' | 1207 | 1159 | 0.960 | 83 | 333 | ||
7 | A' | 1113 | 1084 | 0.974 | 83 | 334 | ||
8 | A' | 1020 | 1015 | 0.995 | 83 | 335 | ||
9 | A' | 987 | 1002 | 1.015 | 83 | 336 | ||
10 | A' | 966 | 969 | 1.003 | 83 | 337 | ||
11 | A' | 919 | 925 | 1.007 | 83 | 338 | ||
12 | A" | 799 | 906 | 1.135 | 83 | 339 | ||
13 | A" | 712 | 663 | 0.931 | 83 | 340 | ||
14 | A" | 673 | 658 | 0.978 | 83 | 341 | ||
15 | A" | 560 | 578 | 1.032 | 83 | 342 | ||
CH3CHO | Acetaldehyde | 1 | A' | 3086 | 3014 | 0.977 | 84 | 343 |
2 | A' | 2963 | 2923 | 0.987 | 84 | 344 | ||
3 | A' | 2777 | 2716 | 0.978 | 84 | 345 | ||
4 | A' | 1756 | 1743 | 0.992 | 84 | 346 | ||
5 | A' | 1411 | 1433 | 1.015 | 84 | 347 | ||
6 | A' | 1383 | 1395 | 1.009 | 84 | 348 | ||
7 | A' | 1324 | 1352 | 1.021 | 84 | 349 | ||
8 | A' | 1096 | 1114 | 1.017 | 84 | 350 | ||
9 | A' | 863 | 867 | 1.005 | 84 | 351 | ||
10 | A' | 497 | 509 | 1.024 | 84 | 352 | ||
11 | A" | 3024 | 2964 | 0.980 | 84 | 353 | ||
12 | A" | 1419 | 1431 | 1.009 | 84 | 354 | ||
13 | A" | 1094 | 1102 | 1.008 | 84 | 355 | ||
14 | A" | 747 | 764 | 1.023 | 84 | 356 | ||
15 | A" | 152 | 150 | 0.987 | 84 | 357 | ||
C2H4S | Thiirane | 1 | A1 | 3055 | 3014 | 0.986 | 85 | 358 |
2 | A1 | 1448 | 1457 | 1.006 | 85 | 359 | ||
5 | A1 | 629 | 627 | 0.997 | 85 | 360 | ||
11 | B1 | 814 | 824 | 1.012 | 85 | 361 | ||
12 | B2 | 3056 | 3013 | 0.986 | 85 | 362 | ||
14 | B2 | 1026 | 1051 | 1.024 | 85 | 363 | ||
B2H6 | Diborane | 1 | Ag | 2560 | 2530 | 0.988 | 86 | 364 |
2 | Ag | 2145 | 2088 | 0.973 | 86 | 365 | ||
3 | Ag | 1151 | 1183 | 1.028 | 86 | 366 | ||
4 | Ag | 795 | 790 | 0.994 | 86 | 367 | ||
5 | Au | 829 | 833 | 1.005 | 86 | 368 | ||
6 | B1g | 2638 | 2596 | 0.984 | 86 | 369 | ||
7 | B1g | 906 | 915 | 1.009 | 86 | 370 | ||
8 | B1u | 2000 | 1930 | 0.965 | 86 | 371 | ||
9 | B1u | 952 | 973 | 1.021 | 86 | 372 | ||
10 | B2g | 1844 | 1760 | 0.955 | 86 | 373 | ||
11 | B2g | 877 | 860 | 0.980 | 86 | 374 | ||
12 | B2u | 2653 | 2609 | 0.983 | 86 | 375 | ||
13 | B2u | 870 | 949 | 1.091 | 86 | 376 | ||
14 | B2u | 304 | 369 | 1.213 | 86 | 377 | ||
15 | B3g | 946 | 1020 | 1.078 | 86 | 378 | ||
16 | B3u | 2548 | 2520 | 0.989 | 86 | 379 | ||
17 | B3u | 1671 | 1603 | 0.959 | 86 | 380 | ||
18 | B3u | 1146 | 1172 | 1.023 | 86 | 381 | ||
C2H6 | Ethane | 1 | A1g | 2969 | 2954 | 0.995 | 87 | 382 |
2 | A1g | 1378 | 1388 | 1.007 | 87 | 383 | ||
3 | A1g | 989 | 995 | 1.006 | 87 | 384 | ||
4 | A1u | 304 | 289 | 0.950 | 87 | 385 | ||
5 | A2u | 2972 | 2896 | 0.974 | 87 | 386 | ||
6 | A2u | 1362 | 1379 | 1.013 | 87 | 387 | ||
7 | Eg | 3024 | 2969 | 0.982 | 87 | 388 | ||
8 | Eg | 1457 | 1468 | 1.007 | 87 | 389 | ||
9 | Eg | 1180 | 1190 | 1.009 | 87 | 390 | ||
10 | Eu | 3049 | 2985 | 0.979 | 87 | 391 | ||
11 | Eu | 1458 | 1469 | 1.008 | 87 | 392 | ||
12 | Eu | 804 | 822 | 1.023 | 87 | 393 | ||
C3H5 | Allyl radical | 1 | A1 | 3178 | 3114 | 0.980 | 88 | 394 |
2 | A1 | 3081 | 3048 | 0.989 | 88 | 395 | ||
4 | A1 | 1472 | 1488 | 1.011 | 88 | 396 | ||
5 | A1 | 1239 | 1245 | 1.005 | 88 | 397 | ||
6 | A1 | 1014 | 1066 | 1.051 | 88 | 398 | ||
7 | A1 | 417 | 427 | 1.024 | 88 | 399 | ||
9 | A2 | 529 | 549 | 1.038 | 88 | 400 | ||
10 | B1 | 977 | 968 | 0.991 | 88 | 401 | ||
11 | B1 | 791 | 802 | 1.014 | 88 | 402 | ||
12 | B1 | 513 | 518 | 1.009 | 88 | 403 | ||
13 | B2 | 3175 | 3105 | 0.978 | 88 | 404 | ||
14 | B2 | 3076 | 3016 | 0.981 | 88 | 405 | ||
15 | B2 | 1480 | 1463 | 0.988 | 88 | 406 | ||
16 | B2 | 1383 | 1389 | 1.005 | 88 | 407 | ||
17 | B2 | 1205 | 1182 | 0.981 | 88 | 408 | ||
Si2H6 | disilane | 1 | A1g | 2148 | 2152 | 1.002 | 89 | 409 |
2 | A1g | 869 | 909 | 1.046 | 89 | 410 | ||
3 | A1g | 417 | 434 | 1.042 | 89 | 411 | ||
4 | A1u | 135 | 131 | 0.971 | 89 | 412 | ||
5 | A2u | 2142 | 2154 | 1.006 | 89 | 413 | ||
6 | A2u | 798 | 844 | 1.057 | 89 | 414 | ||
7 | Eg | 2157 | 2155 | 0.999 | 89 | 415 | ||
8 | Eg | 899 | 929 | 1.033 | 89 | 416 | ||
9 | Eg | 603 | 625 | 1.037 | 89 | 417 | ||
10 | Eu | 2167 | 2179 | 1.006 | 89 | 418 | ||
11 | Eu | 913 | 940 | 1.029 | 89 | 419 | ||
12 | Eu | 353 | 379 | 1.074 | 89 | 420 | ||
C3H3NO | Oxazole | 1 | A' | 3229 | 3170 | 0.982 | 90 | 421 |
2 | A' | 3205 | 3144 | 0.981 | 90 | 422 | ||
3 | A' | 3191 | 3141 | 0.984 | 90 | 423 | ||
4 | A' | 1522 | 1537 | 1.010 | 90 | 424 | ||
5 | A' | 1481 | 1504 | 1.015 | 90 | 425 | ||
6 | A' | 1316 | 1324 | 1.006 | 90 | 426 | ||
7 | A' | 1234 | 1252 | 1.015 | 90 | 427 | ||
8 | A' | 1124 | 1139 | 1.014 | 90 | 428 | ||
9 | A' | 1101 | 1086 | 0.986 | 90 | 429 | ||
10 | A' | 1053 | 1078 | 1.024 | 90 | 430 | ||
11 | A' | 1044 | 1046 | 1.002 | 90 | 431 | ||
12 | A' | 897 | 899 | 1.002 | 90 | 432 | ||
13 | A' | 887 | 854 | 0.963 | 90 | 433 | ||
14 | A" | 824 | 907 | 1.101 | 90 | 434 | ||
15 | A" | 785 | 830 | 1.058 | 90 | 435 | ||
16 | A" | 723 | 750 | 1.037 | 90 | 436 | ||
17 | A" | 647 | 647 | 1.001 | 90 | 437 | ||
18 | A" | 606 | 607 | 1.001 | 90 | 438 | ||
C3H6 | Cyclopropane | 1 | A1' | 3073 | 3038 | 0.989 | 91 | 439 |
2 | A1' | 1469 | 1479 | 1.007 | 91 | 440 | ||
3 | A1' | 1195 | 1188 | 0.994 | 91 | 441 | ||
4 | A1" | 1114 | 1126 | 1.011 | 91 | 442 | ||
5 | A2' | 1041 | 1070 | 1.028 | 91 | 443 | ||
6 | A2" | 3164 | 3103 | 0.981 | 91 | 444 | ||
7 | A2" | 839 | 854 | 1.018 | 91 | 445 | ||
8 | E' | 3067 | 3025 | 0.986 | 91 | 446 | ||
9 | E' | 1425 | 1438 | 1.009 | 91 | 447 | ||
10 | E' | 1011 | 1029 | 1.018 | 91 | 448 | ||
11 | E' | 875 | 866 | 0.989 | 91 | 449 | ||
12 | E" | 3143 | 3082 | 0.981 | 91 | 450 | ||
13 | E" | 1174 | 1188 | 1.012 | 91 | 451 | ||
14 | E" | 722 | 739 | 1.023 | 91 | 452 | ||
CH2CHCH3 | Propene | 1 | A' | 3152 | 3090 | 0.980 | 92 | 453 |
2 | A' | 3067 | 3013 | 0.982 | 92 | 454 | ||
3 | A' | 3061 | 2991 | 0.977 | 92 | 455 | ||
4 | A' | 3040 | 2954 | 0.972 | 92 | 456 | ||
5 | A' | 2956 | 2871 | 0.971 | 92 | 457 | ||
6 | A' | 1665 | 1650 | 0.991 | 92 | 458 | ||
7 | A' | 1445 | 1470 | 1.017 | 92 | 459 | ||
8 | A' | 1401 | 1420 | 1.013 | 92 | 460 | ||
9 | A' | 1359 | 1378 | 1.014 | 92 | 461 | ||
10 | A' | 1289 | 1297 | 1.006 | 92 | 462 | ||
11 | A' | 1156 | 1171 | 1.013 | 92 | 463 | ||
12 | A' | 917 | 963 | 1.050 | 92 | 464 | ||
13 | A' | 911 | 920 | 1.010 | 92 | 465 | ||
14 | A' | 414 | 428 | 1.035 | 92 | 466 | ||
15 | A" | 3007 | 2954 | 0.982 | 92 | 467 | ||
16 | A" | 1430 | 1443 | 1.009 | 92 | 468 | ||
17 | A" | 1031 | 1045 | 1.014 | 92 | 469 | ||
18 | A" | 993 | 991 | 0.998 | 92 | 470 | ||
19 | A" | 899 | 912 | 1.014 | 92 | 471 | ||
20 | A" | 573 | 578 | 1.009 | 92 | 472 | ||
21 | A" | 203 | 174 | 0.858 | 92 | 473 | ||
C3H4N2 | 1H-Imidazole | 1 | A' | 3559 | 3517 | 0.988 | 93 | 474 |
2 | A' | 3208 | 3143 | 0.980 | 93 | 475 | ||
3 | A' | 3180 | 3123 | 0.982 | 93 | 476 | ||
4 | A' | 3178 | 3110 | 0.979 | 93 | 477 | ||
5 | A' | 1507 | 1448 | 0.961 | 93 | 478 | ||
6 | A' | 1456 | 1404 | 0.964 | 93 | 479 | ||
7 | A' | 1387 | 1328 | 0.957 | 93 | 480 | ||
8 | A' | 1329 | 1265 | 0.952 | 93 | 481 | ||
9 | A' | 1242 | 1188 | 0.957 | 93 | 482 | ||
10 | A' | 1142 | 1098 | 0.962 | 93 | 483 | ||
11 | A' | 1116 | 1062 | 0.952 | 93 | 484 | ||
12 | A' | 1070 | 1013 | 0.947 | 93 | 485 | ||
13 | A' | 1048 | 988 | 0.943 | 93 | 486 | ||
14 | A' | 917 | 923 | 1.006 | 93 | 487 | ||
15 | A' | 877 | 898 | 1.024 | 93 | 488 | ||
16 | A" | 816 | 831 | 1.018 | 93 | 489 | ||
17 | A" | 755 | 758 | 1.005 | 93 | 490 | ||
18 | A" | 691 | 674 | 0.975 | 93 | 491 | ||
19 | A" | 663 | 663 | 0.999 | 93 | 492 | ||
20 | A" | 625 | 621 | 0.994 | 93 | 493 | ||
21 | A" | 503 | 539 | 1.073 | 93 | 494 | ||
CH3CH2OH | Ethanol | 1 | A' | 3712 | 3653 | 0.984 | 94 | 495 |
2 | A' | 3053 | 2984 | 0.977 | 94 | 496 | ||
3 | A' | 2979 | 2939 | 0.987 | 94 | 497 | ||
4 | A' | 2901 | 2900 | 1.000 | 94 | 498 | ||
5 | A' | 1477 | 1490 | 1.009 | 94 | 499 | ||
6 | A' | 1452 | 1464 | 1.008 | 94 | 500 | ||
7 | A' | 1404 | 1412 | 1.006 | 94 | 501 | ||
8 | A' | 1356 | 1371 | 1.011 | 94 | 502 | ||
9 | A' | 1234 | 1256 | 1.018 | 94 | 503 | ||
10 | A' | 1071 | 1091 | 1.019 | 94 | 504 | ||
11 | A' | 1008 | 1028 | 1.020 | 94 | 505 | ||
12 | A' | 875 | 888 | 1.014 | 94 | 506 | ||
13 | A' | 406 | 417 | 1.025 | 94 | 507 | ||
14 | A" | 3057 | 2991 | 0.979 | 94 | 508 | ||
15 | A" | 2927 | 2910 | 0.994 | 94 | 509 | ||
16 | A" | 1432 | 1446 | 1.010 | 94 | 510 | ||
17 | A" | 1256 | 1275 | 1.015 | 94 | 511 | ||
18 | A" | 1138 | 1161 | 1.020 | 94 | 512 | ||
19 | A" | 798 | 812 | 1.017 | 94 | 513 | ||
20 | A" | 281 | 251 | 0.894 | 94 | 514 | ||
21 | A" | 240 | 200 | 0.835 | 94 | 515 | ||
CH3OCH3 | Dimethyl ether | 1 | A1 | 3055 | 2996 | 0.981 | 95 | 516 |
2 | A1 | 2898 | 2817 | 0.972 | 95 | 517 | ||
3 | A1 | 1468 | 1464 | 0.997 | 95 | 518 | ||
4 | A1 | 1436 | 1452 | 1.011 | 95 | 519 | ||
5 | A1 | 1222 | 1244 | 1.018 | 95 | 520 | ||
6 | A1 | 916 | 928 | 1.013 | 95 | 521 | ||
7 | A1 | 400 | 418 | 1.046 | 95 | 522 | ||
8 | A2 | 2938 | 2952 | 1.005 | 95 | 523 | ||
9 | A2 | 1422 | 1464 | 1.029 | 95 | 524 | ||
10 | A2 | 1115 | 1150 | 1.031 | 95 | 525 | ||
11 | A2 | 220 | 203 | 0.925 | 95 | 526 | ||
12 | B1 | 2931 | 2925 | 0.998 | 95 | 527 | ||
13 | B1 | 1431 | 1464 | 1.023 | 95 | 528 | ||
14 | B1 | 1149 | 1179 | 1.026 | 95 | 529 | ||
15 | B1 | 246 | 242 | 0.985 | 95 | 530 | ||
16 | B2 | 3054 | 2996 | 0.981 | 95 | 531 | ||
17 | B2 | 2885 | 2817 | 0.976 | 95 | 532 | ||
18 | B2 | 1442 | 1464 | 1.015 | 95 | 533 | ||
19 | B2 | 1411 | 1452 | 1.029 | 95 | 534 | ||
20 | B2 | 1147 | 1227 | 1.069 | 95 | 535 | ||
21 | B2 | 1085 | 1102 | 1.016 | 95 | 536 | ||
CHCCH2CH3 | 1-Butyne | 1 | A' | 3411 | 3332 | 0.977 | 96 | 537 |
2 | A' | 3057 | 2988 | 0.977 | 96 | 538 | ||
3 | A' | 2982 | 96 | 539 | ||||
4 | A' | 2957 | 96 | 540 | ||||
5 | A' | 2163 | 2116 | 0.978 | 96 | 541 | ||
6 | A' | 1458 | 1470 | 1.008 | 96 | 542 | ||
7 | A' | 1426 | 1446 | 1.014 | 96 | 543 | ||
8 | A' | 1363 | 1385 | 1.016 | 96 | 544 | ||
9 | A' | 1302 | 1322 | 1.015 | 96 | 545 | ||
10 | A' | 1056 | 1070 | 1.014 | 96 | 546 | ||
11 | A' | 1009 | 1008 | 0.999 | 96 | 547 | ||
12 | A' | 836 | 840 | 1.005 | 96 | 548 | ||
13 | A' | 616 | 634 | 1.028 | 96 | 549 | ||
14 | A' | 504 | 509 | 1.010 | 96 | 550 | ||
15 | A' | 193 | 197 | 1.018 | 96 | 551 | ||
16 | A" | 3062 | 2988 | 0.976 | 96 | 552 | ||
17 | A" | 2985 | 2939 | 0.985 | 96 | 553 | ||
18 | A" | 1448 | 1462 | 1.010 | 96 | 554 | ||
19 | A" | 1246 | 1261 | 1.012 | 96 | 555 | ||
20 | A" | 1068 | 1090 | 1.020 | 96 | 556 | ||
21 | A" | 764 | 782 | 1.023 | 96 | 557 | ||
22 | A" | 605 | 630 | 1.042 | 96 | 558 | ||
23 | A" | 347 | 344 | 0.989 | 96 | 559 | ||
24 | A" | 214 | 213 | 0.994 | 96 | 560 | ||
C4H6 | Bicyclo[1.1.0]butane | 1 | A1 | 3180 | 3131 | 0.985 | 97 | 561 |
2 | A1 | 3097 | 3044 | 0.983 | 97 | 562 | ||
3 | A1 | 2987 | 2935 | 0.982 | 97 | 563 | ||
4 | A1 | 1482 | 1501 | 1.013 | 97 | 564 | ||
5 | A1 | 1269 | 1266 | 0.998 | 97 | 565 | ||
6 | A1 | 1080 | 1081 | 1.000 | 97 | 566 | ||
7 | A1 | 857 | 839 | 0.979 | 97 | 567 | ||
8 | A1 | 666 | 657 | 0.986 | 97 | 568 | ||
9 | A1 | 415 | 423 | 1.019 | 97 | 569 | ||
10 | A2 | 1140 | 1172 | 1.028 | 97 | 570 | ||
11 | A2 | 1048 | 1063 | 1.014 | 97 | 571 | ||
12 | A2 | 905 | 909 | 1.004 | 97 | 572 | ||
13 | A2 | 832 | 838 | 1.007 | 97 | 573 | ||
14 | B1 | 3168 | 3120 | 0.985 | 97 | 574 | ||
15 | B1 | 1134 | 1110 | 0.979 | 97 | 575 | ||
16 | B1 | 1100 | 1092 | 0.992 | 97 | 576 | ||
17 | B1 | 969 | 980 | 1.011 | 97 | 577 | ||
18 | B1 | 738 | 737 | 0.998 | 97 | 578 | ||
19 | B2 | 3099 | 3044 | 0.982 | 97 | 579 | ||
20 | B2 | 2992 | 2969 | 0.992 | 97 | 580 | ||
21 | B2 | 1442 | 1485 | 1.029 | 97 | 581 | ||
22 | B2 | 1279 | 1261 | 0.986 | 97 | 582 | ||
23 | B2 | 1079 | 1081 | 1.001 | 97 | 583 | ||
24 | B2 | 926 | 935 | 1.010 | 97 | 584 | ||
C3H6O | 2-Propen-1-ol | 1 | A | 3710 | 3675 | 0.991 | 98 | 585 |
2 | A | 3155 | 3102 | 0.983 | 98 | 586 | ||
3 | A | 3081 | 3022 | 0.981 | 98 | 587 | ||
4 | A | 3067 | 2995 | 0.977 | 98 | 588 | ||
5 | A | 2932 | 2934 | 1.001 | 98 | 589 | ||
6 | A | 2893 | 2866 | 0.991 | 98 | 590 | ||
7 | A | 1667 | 1654 | 0.992 | 98 | 591 | ||
8 | A | 1453 | 1453 | 1.000 | 98 | 592 | ||
9 | A | 1422 | 1414 | 0.994 | 98 | 593 | ||
10 | A | 1374 | 1384 | 1.007 | 98 | 594 | ||
11 | A | 1277 | 1320 | 1.034 | 98 | 595 | ||
12 | A | 1242 | 1293 | 1.041 | 98 | 596 | ||
13 | A | 1191 | 1191 | 1.000 | 98 | 597 | ||
14 | A | 1130 | 1132 | 1.001 | 98 | 598 | ||
15 | A | 1011 | 1110 | 1.098 | 98 | 599 | ||
16 | A | 1000 | 1038 | 1.037 | 98 | 600 | ||
17 | A | 931 | 995 | 1.069 | 98 | 601 | ||
18 | A | 916 | 919 | 1.004 | 98 | 602 | ||
19 | A | 897 | 885 | 0.987 | 98 | 603 | ||
20 | A | 640 | 606 | 0.946 | 98 | 604 | ||
22 | A | 324 | 377 | 1.163 | 98 | 605 | ||
23 | A | 242 | 277 | 1.145 | 98 | 606 | ||
24 | A | 115 | 188 | 1.640 | 98 | 607 | ||
CH3CH2CHO | Propanal | 1 | A' | 3062 | 2981 | 0.974 | 99 | 608 |
2 | A' | 2988 | 2904 | 0.972 | 99 | 609 | ||
3 | A' | 2941 | 2895 | 0.984 | 99 | 610 | ||
4 | A' | 2774 | 2809 | 1.013 | 99 | 611 | ||
5 | A' | 1750 | 1743 | 0.996 | 99 | 612 | ||
6 | A' | 1452 | 1460 | 1.005 | 99 | 613 | ||
7 | A' | 1397 | 1416 | 1.013 | 99 | 614 | ||
8 | A' | 1375 | 1390 | 1.011 | 99 | 615 | ||
9 | A' | 1363 | 1376 | 1.009 | 99 | 616 | ||
10 | A' | 1313 | 1335 | 1.017 | 99 | 617 | ||
11 | A' | 1083 | 1093 | 1.010 | 99 | 618 | ||
12 | A' | 979 | 993 | 1.014 | 99 | 619 | ||
13 | A' | 834 | 848 | 1.017 | 99 | 620 | ||
14 | A' | 657 | 668 | 1.016 | 99 | 621 | ||
15 | A' | 246 | 271 | 1.103 | 99 | 622 | ||
16 | A" | 3061 | 2992 | 0.977 | 99 | 623 | ||
17 | A" | 2965 | 2942 | 0.992 | 99 | 624 | ||
18 | A" | 1446 | 1451 | 1.003 | 99 | 625 | ||
19 | A" | 1235 | 1250 | 1.012 | 99 | 626 | ||
20 | A" | 1102 | 1118 | 1.015 | 99 | 627 | ||
21 | A" | 874 | 892 | 1.020 | 99 | 628 | ||
22 | A" | 641 | 660 | 1.030 | 99 | 629 | ||
23 | A" | 224 | 220 | 0.981 | 99 | 630 | ||
24 | A" | 136 | 135 | 0.994 | 99 | 631 | ||
C3H6O | Oxetane | 1 | A1 | 3018 | 2959 | 0.980 | 100 | 632 |
2 | A1 | 2954 | 2930 | 0.992 | 100 | 633 | ||
3 | A1 | 1495 | 1473 | 0.986 | 100 | 634 | ||
4 | A1 | 1448 | 1461 | 1.009 | 100 | 635 | ||
5 | A1 | 1343 | 1342 | 0.999 | 100 | 636 | ||
6 | A1 | 1023 | 1134 | 1.109 | 100 | 637 | ||
7 | A1 | 899 | 1018 | 1.133 | 100 | 638 | ||
8 | A1 | 782 | 908 | 1.162 | 100 | 639 | ||
9 | A2 | 2988 | 3000 | 1.004 | 100 | 640 | ||
10 | A2 | 1202 | 1283 | 1.068 | 100 | 641 | ||
11 | A2 | 1133 | 1185 | 1.046 | 100 | 642 | ||
12 | A2 | 823 | 986 | 1.199 | 100 | 643 | ||
13 | B1 | 3074 | 3007 | 0.978 | 100 | 644 | ||
14 | B1 | 2986 | 2940 | 0.985 | 100 | 645 | ||
15 | B1 | 1159 | 1225 | 1.057 | 100 | 646 | ||
16 | B1 | 1115 | 1142 | 1.024 | 100 | 647 | ||
17 | B1 | 753 | 836 | 1.110 | 100 | 648 | ||
18 | B1 | 61 | 90 | 1.467 | 100 | 649 | ||
19 | B2 | 2943 | 2966 | 1.008 | 100 | 650 | ||
20 | B2 | 1466 | 1508 | 1.028 | 100 | 651 | ||
21 | B2 | 1290 | 1458 | 1.130 | 100 | 652 | ||
22 | B2 | 1231 | 1363 | 1.107 | 100 | 653 | ||
23 | B2 | 997 | 1228 | 1.232 | 100 | 654 | ||
24 | B2 | 934 | 936 | 1.002 | 100 | 655 | ||
CH3OCH2CN | Methoxyacetonitrile | 1 | A | 3077 | 3018 | 0.981 | 101 | 656 |
2 | A | 3027 | 2985 | 0.986 | 101 | 657 | ||
3 | A | 2984 | 2958 | 0.991 | 101 | 658 | ||
4 | A | 2922 | 2945 | 1.008 | 101 | 659 | ||
5 | A | 2906 | 2922 | 1.005 | 101 | 660 | ||
6 | A | 2269 | 2245 | 0.989 | 101 | 661 | ||
7 | A | 1455 | 1472 | 1.012 | 101 | 662 | ||
8 | A | 1436 | 1452 | 1.011 | 101 | 663 | ||
9 | A | 1428 | 1439 | 1.008 | 101 | 664 | ||
10 | A | 1411 | 1431 | 1.014 | 101 | 665 | ||
11 | A | 1337 | 1368 | 1.023 | 101 | 666 | ||
12 | A | 1264 | 1287 | 1.018 | 101 | 667 | ||
13 | A | 1166 | 1199 | 1.028 | 101 | 668 | ||
14 | A | 1136 | 1161 | 1.022 | 101 | 669 | ||
15 | A | 1095 | 1127 | 1.029 | 101 | 670 | ||
16 | A | 988 | 1016 | 1.029 | 101 | 671 | ||
17 | A | 905 | 925 | 1.022 | 101 | 672 | ||
18 | A | 878 | 890 | 1.014 | 101 | 673 | ||
19 | A | 584 | 586 | 1.003 | 101 | 674 | ||
20 | A | 374 | 404 | 1.080 | 101 | 675 | ||
21 | A | 346 | 347 | 1.003 | 101 | 676 | ||
22 | A | 244 | 243 | 0.996 | 101 | 677 | ||
23 | A | 175 | 170 | 0.973 | 101 | 678 | ||
24 | A | 114 | 113 | 0.989 | 101 | 679 | ||
C3H8 | Propane | 1 | A1 | 3038 | 2977 | 0.980 | 102 | 680 |
2 | A1 | 2963 | 2962 | 1.000 | 102 | 681 | ||
3 | A1 | 2958 | 2887 | 0.976 | 102 | 682 | ||
4 | A1 | 1465 | 1476 | 1.008 | 102 | 683 | ||
5 | A1 | 1443 | 1462 | 1.013 | 102 | 684 | ||
6 | A1 | 1374 | 1392 | 1.013 | 102 | 685 | ||
7 | A1 | 1141 | 1158 | 1.015 | 102 | 686 | ||
8 | A1 | 861 | 869 | 1.010 | 102 | 687 | ||
9 | A1 | 358 | 369 | 1.032 | 102 | 688 | ||
10 | A2 | 3025 | 2967 | 0.981 | 102 | 689 | ||
11 | A2 | 1442 | 1451 | 1.006 | 102 | 690 | ||
12 | A2 | 1277 | 1278 | 1.000 | 102 | 691 | ||
13 | A2 | 886 | 940 | 1.061 | 102 | 692 | ||
14 | A2 | 219 | 216 | 0.985 | 102 | 693 | ||
15 | B1 | 3034 | 2973 | 0.980 | 102 | 694 | ||
16 | B1 | 2984 | 2968 | 0.995 | 102 | 695 | ||
17 | B1 | 1460 | 1472 | 1.008 | 102 | 696 | ||
18 | B1 | 1173 | 1192 | 1.017 | 102 | 697 | ||
19 | B1 | 731 | 748 | 1.023 | 102 | 698 | ||
20 | B1 | 266 | 268 | 1.009 | 102 | 699 | ||
21 | B2 | 3035 | 2968 | 0.978 | 102 | 700 | ||
22 | B2 | 2960 | 2887 | 0.975 | 102 | 701 | ||
23 | B2 | 1449 | 1464 | 1.010 | 102 | 702 | ||
24 | B2 | 1356 | 1378 | 1.016 | 102 | 703 | ||
25 | B2 | 1321 | 1338 | 1.013 | 102 | 704 | ||
26 | B2 | 1045 | 1054 | 1.009 | 102 | 705 | ||
27 | B2 | 903 | 922 | 1.021 | 102 | 706 | ||
CH3CHClCH3 | Propane, 2-chloro- | 1 | A' | 3070 | 3005 | 0.979 | 103 | 707 |
2 | A' | 3047 | 2955 | 0.970 | 103 | 708 | ||
3 | A' | 3016 | 2927 | 0.971 | 103 | 709 | ||
4 | A' | 2973 | 2878 | 0.968 | 103 | 710 | ||
5 | A' | 1458 | 1472 | 1.009 | 103 | 711 | ||
6 | A' | 1443 | 1454 | 1.008 | 103 | 712 | ||
7 | A' | 1373 | 1390 | 1.012 | 103 | 713 | ||
8 | A' | 1242 | 1270 | 1.022 | 103 | 714 | ||
9 | A' | 1148 | 1163 | 1.013 | 103 | 715 | ||
10 | A' | 1044 | 1065 | 1.020 | 103 | 716 | ||
11 | A' | 874 | 888 | 1.016 | 103 | 717 | ||
12 | A' | 595 | 633 | 1.064 | 103 | 718 | ||
13 | A' | 410 | 418 | 1.019 | 103 | 719 | ||
14 | A' | 328 | 336 | 1.026 | 103 | 720 | ||
15 | A' | 264 | 253 | 0.957 | 103 | 721 | ||
16 | A" | 3066 | 2997 | 0.978 | 103 | 722 | ||
17 | A" | 3040 | 2985 | 0.982 | 103 | 723 | ||
18 | A" | 2968 | 2947 | 0.993 | 103 | 724 | ||
19 | A" | 1436 | 1472 | 1.025 | 103 | 725 | ||
20 | A" | 1429 | 1454 | 1.017 | 103 | 726 | ||
21 | A" | 1357 | 1377 | 1.014 | 103 | 727 | ||
22 | A" | 1315 | 1334 | 1.014 | 103 | 728 | ||
23 | A" | 1123 | 1123 | 1.000 | 103 | 729 | ||
24 | A" | 923 | 972 | 1.053 | 103 | 730 | ||
25 | A" | 914 | 936 | 1.024 | 103 | 731 | ||
26 | A" | 311 | 317 | 1.019 | 103 | 732 | ||
27 | A" | 237 | 276 | 1.166 | 103 | 733 | ||
C4H8 | cyclobutane | 1 | A1 | 3023 | 2951 | 0.976 | 104 | 734 |
2 | A1 | 2990 | 2862 | 0.957 | 104 | 735 | ||
3 | A1 | 1471 | 1468 | 0.998 | 104 | 736 | ||
4 | A1 | 1135 | 1153 | 1.016 | 104 | 737 | ||
5 | A1 | 1001 | 1004 | 1.003 | 104 | 738 | ||
6 | A1 | 192 | 199 | 1.035 | 104 | 739 | ||
7 | A2 | 1213 | 1260 | 1.039 | 104 | 740 | ||
8 | A2 | 939 | 941 | 1.002 | 104 | 741 | ||
9 | B1 | 1216 | 1231 | 1.012 | 104 | 742 | ||
10 | B1 | 1130 | 1142 | 1.010 | 104 | 743 | ||
11 | B1 | 928 | 928 | 1.000 | 104 | 744 | ||
12 | B2 | 3054 | 2973 | 0.973 | 104 | 745 | ||
13 | B2 | 2985 | 2934 | 0.983 | 104 | 746 | ||
14 | B2 | 1440 | 1440 | 1.000 | 104 | 747 | ||
15 | B2 | 865 | 883 | 1.020 | 104 | 748 | ||
16 | B2 | 611 | 625 | 1.022 | 104 | 749 | ||
17 | E | 3037 | 2959 | 0.974 | 104 | 750 | ||
18 | E | 2986 | 2862 | 0.959 | 104 | 751 | ||
19 | E | 1432 | 1441 | 1.006 | 104 | 752 | ||
20 | E | 1243 | 1252 | 1.007 | 104 | 753 | ||
21 | E | 1211 | 1217 | 1.005 | 104 | 754 | ||
22 | E | 899 | 893 | 0.994 | 104 | 755 | ||
23 | E | 734 | 746 | 1.015 | 104 | 756 | ||
CH3CH2CH2CN | Butanenitrile | 1 | A' | 3050 | 2977 | 0.976 | 105 | 757 |
2 | A' | 2987 | 2895 | 0.969 | 105 | 758 | ||
3 | A' | 2969 | 2888 | 0.973 | 105 | 759 | ||
4 | A' | 2967 | 2883 | 0.972 | 105 | 760 | ||
5 | A' | 2277 | 2263 | 0.994 | 105 | 761 | ||
6 | A' | 1460 | 1472 | 1.008 | 105 | 762 | ||
7 | A' | 1446 | 1457 | 1.007 | 105 | 763 | ||
8 | A' | 1418 | 1438 | 1.014 | 105 | 764 | ||
9 | A' | 1369 | 1393 | 1.017 | 105 | 765 | ||
10 | A' | 1336 | 1346 | 1.008 | 105 | 766 | ||
11 | A' | 1260 | 1334 | 1.058 | 105 | 767 | ||
12 | A' | 1080 | 1100 | 1.018 | 105 | 768 | ||
13 | A' | 1030 | 1053 | 1.022 | 105 | 769 | ||
14 | A' | 947 | 920 | 0.971 | 105 | 770 | ||
15 | A' | 860 | 842 | 0.979 | 105 | 771 | ||
16 | A' | 522 | 551 | 1.057 | 105 | 772 | ||
17 | A' | 338 | 358 | 1.059 | 105 | 773 | ||
18 | A' | 161 | 105 | 774 | ||||
19 | A" | 3044 | 2986 | 0.981 | 105 | 775 | ||
20 | A" | 3021 | 2964 | 0.981 | 105 | 776 | ||
21 | A" | 2999 | 2950 | 0.984 | 105 | 777 | ||
22 | A" | 1452 | 1469 | 1.012 | 105 | 778 | ||
23 | A" | 1287 | 1267 | 0.984 | 105 | 779 | ||
24 | A" | 1220 | 1234 | 1.012 | 105 | 780 | ||
25 | A" | 1091 | 1083 | 0.992 | 105 | 781 | ||
26 | A" | 849 | 871 | 1.026 | 105 | 782 | ||
27 | A" | 724 | 764 | 1.055 | 105 | 783 | ||
28 | A" | 377 | 370 | 0.982 | 105 | 784 | ||
29 | A" | 237 | 105 | 785 | ||||
30 | A" | 94 | 105 | 786 | ||||
CH3CH2CH2CH3 | Butane | Ag | 416 | 1442 | 3.470 | 106 | 787 | |
Ag | 824 | 1151 | 1.396 | 106 | 788 | |||
Au | 1249 | 1257 | 1.007 | 106 | 789 | |||
Bg | 1451 | 1300 | 0.896 | 106 | 790 | |||
Bu | 2951 | 2870 | 0.972 | 106 | 791 | |||
Bu | 2963 | 2853 | 0.963 | 106 | 792 | |||
Bu | 3037 | 271 | 0.089 | 106 | 793 | |||
C8H8 | cubane | 1 | A1g | 3064 | 2995 | 0.978 | 107 | 794 |
2 | A1g | 1002 | 1002 | 1.000 | 107 | 795 | ||
3 | A2u | 3027 | 2978 | 0.984 | 107 | 796 | ||
4 | A2u | 906 | 839 | 0.926 | 107 | 797 | ||
5 | Eg | 1082 | 1083 | 1.001 | 107 | 798 | ||
6 | Eg | 899 | 912 | 1.014 | 107 | 799 | ||
7 | Eu | 1144 | 1151 | 1.006 | 107 | 800 | ||
8 | Eu | 588 | 617 | 1.049 | 107 | 801 | ||
9 | T1g | 1121 | 1130 | 1.008 | 107 | 802 | ||
10 | T1u | 3045 | 2978 | 0.978 | 107 | 803 | ||
11 | T1u | 1227 | 1230 | 1.003 | 107 | 804 | ||
12 | T1u | 848 | 853 | 1.006 | 107 | 805 | ||
13 | T2g | 3038 | 2970 | 0.978 | 107 | 806 | ||
14 | T2g | 1175 | 1182 | 1.006 | 107 | 807 | ||
15 | T2g | 816 | 821 | 1.006 | 107 | 808 | ||
16 | T2g | 641 | 665 | 1.038 | 107 | 809 | ||
17 | T2u | 1031 | 1036 | 1.005 | 107 | 810 | ||
18 | T2u | 821 | 829 | 1.010 | 107 | 811 |
600 | |||||||||||||||||||||||||||||||||||||||||||
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 |