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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 | ||
0.951 ± 0.016 | 111 | 557 | cccbdb |
Formula | Name | Mode | Symmetry | Frequency | Count | |||
---|---|---|---|---|---|---|---|---|
Theory | Experiment | ratio | molecules | vibrations | ||||
H2 | Hydrogen diatomic | 1 | Σg | 4403 | 4161 | 0.945 | 1 | 1 |
LiH | Lithium Hydride | 1 | Σ | 1406 | 1360 | 0.967 | 2 | 2 |
Li2 | Lithium diatomic | 1 | Σg | 344 | 346 | 1.007 | 3 | 3 |
NaH | sodium hydride | 1 | Σ | 1158 | 1133 | 0.979 | 4 | 4 |
Na2 | Sodium diatomic | 1 | Σg | 179 | 158 | 0.880 | 5 | 5 |
BeH | beryllium monohydride | 1 | Σ | 2149 | 1987 | 0.925 | 6 | 6 |
BH | Boron monohydride | 1 | Σ | 2404 | 2269 | 0.944 | 7 | 7 |
C2 | Carbon diatomic | 1 | Σg | 1914 | 1827 | 0.955 | 8 | 8 |
SiH | Silylidyne | 1 | Σ | 2055 | 1971 | 0.959 | 9 | 9 |
CN | Cyano radical | 1 | Σ | 2188 | 2042 | 0.934 | 10 | 10 |
N2 | Nitrogen diatomic | 1 | Σg | 2386 | 2330 | 0.976 | 11 | 11 |
1 | Σg | 1804 | 1733 | 0.961 | 11 | 12 | ||
PN | Phosphorus mononitride | 1 | Σ | 1395 | 1323 | 0.948 | 12 | 13 |
P2 | Phosphorus diatomic | 1 | Σg | 818 | 775 | 0.948 | 13 | 14 |
OH | Hydroxyl radical | 1 | Σ | 3784 | 3570 | 0.943 | 14 | 15 |
LiO | lithium oxide | 1 | Σ | 820 | 799 | 0.974 | 15 | 16 |
BeO | beryllium oxide | 1 | Σ | 1582 | 1435 | 0.907 | 16 | 17 |
CO | Carbon monoxide | 1 | Σ | 2243 | 2143 | 0.955 | 17 | 18 |
NaO | sodium monoxide | 1 | Σ | 484 | 18 | 19 | ||
SiO | Silicon monoxide | 1 | Σ | 1280 | 1230 | 0.961 | 19 | 20 |
HS | Mercapto radical | 1 | Σ | 2725 | 2599 | 0.954 | 20 | 21 |
CS | carbon monosulfide | 1 | Σ | 1336 | 1272 | 0.952 | 21 | 22 |
SO | Sulfur monoxide | 1 | Σ | 1188 | 1138 | 0.958 | 22 | 23 |
1 | Σ | 1154 | 1054 | 0.913 | 22 | 24 | ||
SiS | silicon monosulfide | 1 | Σ | 774 | 744 | 0.962 | 23 | 25 |
HF | Hydrogen fluoride | 1 | Σ | 4184 | 3961 | 0.947 | 24 | 26 |
LiF | lithium fluoride | 1 | Σ | 912 | 896 | 0.983 | 25 | 27 |
CF | Fluoromethylidyne | 1 | Σ | 1350 | 1286 | 0.953 | 26 | 28 |
F2 | Fluorine diatomic | 1 | Σg | 1018 | 894 | 0.878 | 27 | 29 |
NaF | sodium fluoride | 1 | Σ | 526 | 529 | 1.004 | 28 | 30 |
AlF | Aluminum monofluoride | 1 | Σ | 795 | 793 | 0.997 | 29 | 31 |
SF | Monosulfur monofluoride | 1 | Σ | 858 | 829 | 0.966 | 30 | 32 |
HCl | Hydrogen chloride | 1 | Σ | 3029 | 2886 | 0.953 | 31 | 33 |
LiCl | lithium chloride | 1 | Σ | 647 | 634 | 0.980 | 32 | 34 |
ClF | Chlorine monofluoride | 1 | Σ | 815 | 773 | 0.949 | 33 | 35 |
NaCl | Sodium Chloride | 1 | Σ | 353 | 361 | 1.023 | 34 | 36 |
AlCl | Aluminum monochloride | 1 | Σ | 482 | 478 | 0.990 | 35 | 37 |
SCl | sulfur monochloride | 1 | Σ | 581 | 577 | 0.993 | 36 | 38 |
Cl2 | Chlorine diatomic | 1 | Σg | 567 | 554 | 0.978 | 37 | 39 |
BeH2 | beryllium dihydride | 2 | Σu | 2201 | 2159 | 0.981 | 38 | 40 |
3 | Πu | 666 | 698 | 1.048 | 38 | 41 | ||
SiH2 | silicon dihydride | 1 | A1 | 2083 | 1996 | 0.958 | 39 | 42 |
2 | A1 | 1038 | 999 | 0.962 | 39 | 43 | ||
3 | B2 | 2080 | 1993 | 0.958 | 39 | 44 | ||
HCN | Hydrogen cyanide | 1 | Σ | 3495 | 3312 | 0.948 | 40 | 45 |
2 | Σ | 2198 | 2089 | 0.950 | 40 | 46 | ||
3 | Π | 728 | 712 | 0.978 | 40 | 47 | ||
HNC | hydrogen isocyanide | 1 | Σ | 3875 | 3653 | 0.943 | 41 | 48 |
2 | Σ | 2128 | 2029 | 0.953 | 41 | 49 | ||
3 | Π | 483 | 477 | 0.988 | 41 | 50 | ||
HCP | Phosphaethyne | 1 | Σ | 3411 | 3217 | 0.943 | 42 | 51 |
2 | Σ | 1340 | 1278 | 0.954 | 42 | 52 | ||
3 | Π | 702 | 674 | 0.960 | 42 | 53 | ||
H2O | Water | 1 | A1 | 3881 | 3657 | 0.942 | 43 | 54 |
2 | A1 | 1655 | 1595 | 0.964 | 43 | 55 | ||
3 | B2 | 3982 | 3756 | 0.943 | 43 | 56 | ||
HO2 | Hydroperoxy radical | 1 | A' | 3719 | 3436 | 0.924 | 44 | 57 |
2 | A' | 1464 | 1392 | 0.951 | 44 | 58 | ||
3 | A' | 1175 | 1098 | 0.934 | 44 | 59 | ||
CO2 | Carbon dioxide | 1 | Σg | 1402 | 1333 | 0.951 | 45 | 60 |
2 | Σu | 2438 | 2349 | 0.964 | 45 | 61 | ||
3 | Πu | 697 | 667 | 0.957 | 45 | 62 | ||
N2O | Nitrous oxide | 1 | Σ | 2385 | 2224 | 0.933 | 46 | 63 |
2 | Σ | 1336 | 1285 | 0.962 | 46 | 64 | ||
3 | Π | 631 | 589 | 0.934 | 46 | 65 | ||
H2S | Hydrogen sulfide | 1 | A1 | 2746 | 2615 | 0.952 | 47 | 66 |
2 | A1 | 1238 | 1183 | 0.956 | 47 | 67 | ||
3 | B2 | 2755 | 2626 | 0.953 | 47 | 68 | ||
HBS | hydrogen boron sulfide | 1 | Σ | 2851 | 2736 | 0.959 | 48 | 69 |
2 | Σ | 1210 | 1172 | 0.969 | 48 | 70 | ||
OCS | Carbonyl sulfide | 1 | Σ | 2152 | 2062 | 0.958 | 49 | 71 |
2 | Σ | 883 | 859 | 0.973 | 49 | 72 | ||
3 | Π | 542 | 520 | 0.959 | 49 | 73 | ||
HOF | Hypofluorous acid | 1 | A' | 3821 | 3578 | 0.936 | 50 | 74 |
2 | A' | 1433 | 1362 | 0.951 | 50 | 75 | ||
3 | A' | 994 | 893 | 0.898 | 50 | 76 | ||
CF2 | Difluoromethylene | 1 | A1 | 1285 | 1225 | 0.953 | 51 | 77 |
2 | A1 | 692 | 667 | 0.964 | 51 | 78 | ||
3 | B2 | 1180 | 1114 | 0.944 | 51 | 79 | ||
FNO | Nitrosyl fluoride | 1 | A' | 1928 | 1844 | 0.956 | 52 | 80 |
2 | A' | 819 | 766 | 0.935 | 52 | 81 | ||
3 | A' | 574 | 520 | 0.905 | 52 | 82 | ||
F2O | Difluorine monoxide | 1 | A1 | 1020 | 928 | 0.910 | 53 | 83 |
2 | A1 | 500 | 461 | 0.922 | 53 | 84 | ||
3 | B2 | 961 | 831 | 0.864 | 53 | 85 | ||
HOCl | hypochlorous acid | 1 | A' | 3859 | 3609 | 0.935 | 54 | 86 |
2 | A' | 1288 | 1239 | 0.962 | 54 | 87 | ||
3 | A' | 773 | 724 | 0.938 | 54 | 88 | ||
ClCN | chlorocyanogen | 1 | Σ | 2342 | 2216 | 0.946 | 55 | 89 |
2 | Σ | 758 | 744 | 0.981 | 55 | 90 | ||
3 | Π | 394 | 378 | 0.958 | 55 | 91 | ||
ClNO | Nitrosyl chloride | 1 | A' | 1884 | 1800 | 0.955 | 56 | 92 |
2 | A' | 636 | 596 | 0.937 | 56 | 93 | ||
3 | A' | 359 | 332 | 0.926 | 56 | 94 | ||
OClO | Chlorine dioxide | 1 | A1 | 993 | 946 | 0.952 | 57 | 95 |
2 | A1 | 462 | 448 | 0.969 | 57 | 96 | ||
3 | B2 | 1151 | 1110 | 0.964 | 57 | 97 | ||
BH3 | boron trihydride | 2 | A2" | 1169 | 1148 | 0.982 | 58 | 98 |
3 | E' | 2728 | 2602 | 0.954 | 58 | 99 | ||
4 | E' | 1235 | 1197 | 0.969 | 58 | 100 | ||
AlH3 | aluminum trihydride | 1 | A1' | 1944 | 1900 | 0.977 | 59 | 101 |
2 | A2" | 735 | 698 | 0.950 | 59 | 102 | ||
3 | E' | 1942 | 1883 | 0.969 | 59 | 103 | ||
4 | E' | 774 | 783 | 1.012 | 59 | 104 | ||
C2H2 | Acetylene | 1 | Σg | 3567 | 3374 | 0.946 | 60 | 105 |
2 | Σg | 2060 | 1974 | 0.958 | 60 | 106 | ||
3 | Σu | 3399 | 3289 | 0.968 | 60 | 107 | ||
4 | Πg | 673 | 612 | 0.910 | 60 | 108 | ||
5 | Πu | 773 | 730 | 0.944 | 60 | 109 | ||
SiH3 | Silyl radical | 1 | A1 | 2225 | 2136 | 0.960 | 61 | 110 |
2 | A1 | 766 | 728 | 0.950 | 61 | 111 | ||
3 | E | 2260 | 2185 | 0.967 | 61 | 112 | ||
4 | E | 943 | 922 | 0.978 | 61 | 113 | ||
NH3 | Ammonia | 1 | A1 | 3532 | 3337 | 0.945 | 62 | 114 |
2 | A1 | 1056 | 950 | 0.900 | 62 | 115 | ||
3 | E | 3642 | 3444 | 0.946 | 62 | 116 | ||
4 | E | 1686 | 1627 | 0.965 | 62 | 117 | ||
PH3 | Phosphine | 1 | A1 | 2441 | 2323 | 0.952 | 63 | 118 |
2 | A1 | 1046 | 992 | 0.948 | 63 | 119 | ||
3 | E | 2447 | 2328 | 0.951 | 63 | 120 | ||
4 | E | 1179 | 1118 | 0.948 | 63 | 121 | ||
H2CO | Formaldehyde | 1 | A1 | 2988 | 2782 | 0.931 | 64 | 122 |
2 | A1 | 1830 | 1746 | 0.954 | 64 | 123 | ||
3 | A1 | 1557 | 1500 | 0.963 | 64 | 124 | ||
4 | B1 | 1213 | 1167 | 0.962 | 64 | 125 | ||
5 | B2 | 3022 | 2843 | 0.941 | 64 | 126 | ||
6 | B2 | 1281 | 1249 | 0.975 | 64 | 127 | ||
H2O2 | Hydrogen peroxide | 1 | A | 3850 | 3599 | 0.935 | 65 | 128 |
2 | A | 1461 | 1402 | 0.960 | 65 | 129 | ||
3 | A | 970 | 877 | 0.904 | 65 | 130 | ||
4 | A | 398 | 371 | 0.932 | 65 | 131 | ||
5 | B | 3849 | 3608 | 0.937 | 65 | 132 | ||
6 | B | 1351 | 1266 | 0.937 | 65 | 133 | ||
H2CS | Thioformaldehyde | 1 | A1 | 3149 | 2971 | 0.943 | 66 | 134 |
2 | A1 | 1522 | 1456 | 0.957 | 66 | 135 | ||
3 | A1 | 1107 | 1059 | 0.957 | 66 | 136 | ||
4 | B1 | 1044 | 990 | 0.948 | 66 | 137 | ||
5 | B2 | 3190 | 3025 | 0.948 | 66 | 138 | ||
6 | B2 | 1002 | 991 | 0.989 | 66 | 139 | ||
CF2O | Carbonic difluoride | 1 | A1 | 2022 | 1928 | 0.954 | 67 | 140 |
2 | A1 | 1008 | 965 | 0.958 | 67 | 141 | ||
3 | A1 | 597 | 584 | 0.979 | 67 | 142 | ||
4 | B1 | 809 | 774 | 0.957 | 67 | 143 | ||
5 | B2 | 1307 | 1249 | 0.955 | 67 | 144 | ||
6 | B2 | 634 | 626 | 0.987 | 67 | 145 | ||
BF3 | Borane, trifluoro- | 1 | A1' | 911 | 888 | 0.975 | 68 | 146 |
2 | A2" | 711 | 691 | 0.973 | 68 | 147 | ||
3 | E' | 1502 | 1449 | 0.965 | 68 | 148 | ||
4 | E' | 487 | 480 | 0.987 | 68 | 149 | ||
NF3 | Nitrogen trifluoride | 1 | A1 | 689 | 1032 | 1.498 | 69 | 150 |
2 | A1 | 1098 | 647 | 0.589 | 69 | 151 | ||
3 | E | 526 | 907 | 1.723 | 69 | 152 | ||
4 | E | 1004 | 492 | 0.490 | 69 | 153 | ||
AlF3 | Aluminum trifluoride | 1 | A1' | 707 | 690 | 0.976 | 70 | 154 |
2 | A2" | 313 | 297 | 0.948 | 70 | 155 | ||
3 | E' | 973 | 935 | 0.961 | 70 | 156 | ||
4 | E' | 229 | 263 | 1.150 | 70 | 157 | ||
PF3 | Phosphorus trifluoride | 1 | A1 | 921 | 892 | 0.969 | 71 | 158 |
2 | A1 | 495 | 487 | 0.985 | 71 | 159 | ||
3 | E | 886 | 860 | 0.971 | 71 | 160 | ||
4 | E | 354 | 344 | 0.970 | 71 | 161 | ||
ClNO2 | Nitryl chloride | 1 | A1 | 1375 | 1267 | 0.922 | 72 | 162 |
2 | A1 | 842 | 793 | 0.941 | 72 | 163 | ||
3 | A1 | 439 | 364 | 0.829 | 72 | 164 | ||
4 | B1 | 706 | 652 | 0.923 | 72 | 165 | ||
5 | B2 | 1777 | 1684 | 0.947 | 72 | 166 | ||
6 | B2 | 439 | 408 | 0.929 | 72 | 167 | ||
ClF3 | Chlorine trifluoride | 1 | A1 | 818 | 752 | 0.919 | 73 | 168 |
2 | A1 | 573 | 529 | 0.923 | 73 | 169 | ||
3 | A1 | 350 | 328 | 0.938 | 73 | 170 | ||
4 | B1 | 339 | 328 | 0.969 | 73 | 171 | ||
5 | B2 | 734 | 702 | 0.957 | 73 | 172 | ||
6 | B2 | 457 | 442 | 0.968 | 73 | 173 | ||
CCl2O | Phosgene | 1 | A1 | 1907 | 1827 | 0.958 | 74 | 174 |
2 | A1 | 593 | 567 | 0.956 | 74 | 175 | ||
3 | A1 | 309 | 285 | 0.922 | 74 | 176 | ||
4 | B1 | 607 | 580 | 0.955 | 74 | 177 | ||
5 | B2 | 896 | 849 | 0.948 | 74 | 178 | ||
6 | B2 | 460 | 440 | 0.956 | 74 | 179 | ||
PCl3 | Phosphorus trichloride | 1 | A1 | 531 | 504 | 0.948 | 75 | 180 |
2 | A1 | 266 | 252 | 0.948 | 75 | 181 | ||
3 | E | 525 | 482 | 0.919 | 75 | 182 | ||
4 | E | 193 | 198 | 1.028 | 75 | 183 | ||
CH4 | Methane | 1 | A1 | 3059 | 2917 | 0.953 | 76 | 184 |
2 | E | 1595 | 1534 | 0.962 | 76 | 185 | ||
3 | T2 | 3161 | 3019 | 0.955 | 76 | 186 | ||
4 | T2 | 1369 | 1306 | 0.954 | 76 | 187 | ||
CH2NH | Methanimine | 1 | A' | 3501 | 3263 | 0.932 | 77 | 188 |
2 | A' | 3170 | 3024 | 0.954 | 77 | 189 | ||
3 | A' | 3095 | 2914 | 0.942 | 77 | 190 | ||
4 | A' | 1725 | 1638 | 0.949 | 77 | 191 | ||
5 | A' | 1507 | 1452 | 0.963 | 77 | 192 | ||
6 | A' | 1395 | 1344 | 0.964 | 77 | 193 | ||
7 | A' | 1081 | 1058 | 0.979 | 77 | 194 | ||
8 | A" | 1171 | 1127 | 0.962 | 77 | 195 | ||
9 | A" | 1101 | 1061 | 0.964 | 77 | 196 | ||
NH2OH | hydroxylamine | 1 | A' | 3896 | 3650 | 0.937 | 78 | 197 |
2 | A' | 3517 | 3294 | 0.937 | 78 | 198 | ||
3 | A' | 1692 | 1605 | 0.949 | 78 | 199 | ||
4 | A' | 1426 | 1353 | 0.949 | 78 | 200 | ||
5 | A' | 1162 | 1115 | 0.960 | 78 | 201 | ||
6 | A' | 974 | 895 | 0.919 | 78 | 202 | ||
7 | A" | 3582 | 3359 | 0.938 | 78 | 203 | ||
8 | A" | 1353 | 1295 | 0.957 | 78 | 204 | ||
9 | A" | 422 | 386 | 0.915 | 78 | 205 | ||
CH2CO | Ketene | 1 | A1 | 3243 | 3070 | 0.947 | 79 | 206 |
2 | A1 | 2243 | 2152 | 0.960 | 79 | 207 | ||
3 | A1 | 1455 | 1388 | 0.954 | 79 | 208 | ||
4 | A1 | 1188 | 1118 | 0.941 | 79 | 209 | ||
5 | B1 | 631 | 588 | 0.932 | 79 | 210 | ||
6 | B1 | 566 | 528 | 0.932 | 79 | 211 | ||
7 | B2 | 3318 | 3166 | 0.954 | 79 | 212 | ||
8 | B2 | 1024 | 977 | 0.954 | 79 | 213 | ||
9 | B2 | 455 | 433 | 0.952 | 79 | 214 | ||
HCOOH | Formic acid | 1 | A' | 3822 | 3570 | 0.934 | 80 | 215 |
2 | A' | 3125 | 2943 | 0.942 | 80 | 216 | ||
3 | A' | 1864 | 1770 | 0.950 | 80 | 217 | ||
4 | A' | 1435 | 1387 | 0.966 | 80 | 218 | ||
5 | A' | 1340 | 1229 | 0.917 | 80 | 219 | ||
6 | A' | 1168 | 1105 | 0.946 | 80 | 220 | ||
7 | A' | 646 | 625 | 0.968 | 80 | 221 | ||
8 | A" | 1095 | 1033 | 0.944 | 80 | 222 | ||
9 | A" | 672 | 638 | 0.949 | 80 | 223 | ||
HNO3 | Nitric acid | 1 | A' | 3801 | 3550 | 0.934 | 81 | 224 |
2 | A' | 1813 | 1708 | 0.942 | 81 | 225 | ||
3 | A' | 1414 | 1331 | 0.941 | 81 | 226 | ||
4 | A' | 1379 | 1325 | 0.961 | 81 | 227 | ||
5 | A' | 973 | 879 | 0.904 | 81 | 228 | ||
6 | A' | 706 | 647 | 0.917 | 81 | 229 | ||
7 | A' | 619 | 579 | 0.936 | 81 | 230 | ||
8 | A" | 825 | 762 | 0.924 | 81 | 231 | ||
9 | A" | 494 | 456 | 0.923 | 81 | 232 | ||
CH3F | Methyl fluoride | 1 | A1 | 3051 | 2930 | 0.960 | 82 | 233 |
2 | A1 | 1525 | 1464 | 0.960 | 82 | 234 | ||
3 | A1 | 1072 | 1049 | 0.979 | 82 | 235 | ||
4 | E | 3115 | 3006 | 0.965 | 82 | 236 | ||
5 | E | 1545 | 1467 | 0.950 | 82 | 237 | ||
6 | E | 1226 | 1182 | 0.964 | 82 | 238 | ||
CH2F2 | Methane, difluoro- | 1 | A1 | 3123 | 2948 | 0.944 | 83 | 239 |
2 | A1 | 1588 | 1508 | 0.949 | 83 | 240 | ||
3 | A1 | 1156 | 1111 | 0.961 | 83 | 241 | ||
4 | A1 | 543 | 529 | 0.974 | 83 | 242 | ||
5 | A2 | 1308 | 1262 | 0.965 | 83 | 243 | ||
6 | B1 | 3176 | 3014 | 0.949 | 83 | 244 | ||
7 | B1 | 1218 | 1178 | 0.967 | 83 | 245 | ||
8 | B2 | 1496 | 1435 | 0.959 | 83 | 246 | ||
9 | B2 | 1148 | 1090 | 0.950 | 83 | 247 | ||
CHF3 | Methane, trifluoro- | 1 | A1 | 3200 | 3036 | 0.949 | 84 | 248 |
2 | A1 | 1182 | 1117 | 0.945 | 84 | 249 | ||
3 | A1 | 719 | 700 | 0.973 | 84 | 250 | ||
4 | E | 1444 | 1372 | 0.950 | 84 | 251 | ||
5 | E | 1215 | 1152 | 0.948 | 84 | 252 | ||
6 | E | 521 | 507 | 0.973 | 84 | 253 | ||
SiH3F | monofluorosilane | 1 | A1 | 2291 | 2206 | 0.963 | 85 | 254 |
2 | A1 | 1005 | 990 | 0.985 | 85 | 255 | ||
3 | A1 | 889 | 872 | 0.981 | 85 | 256 | ||
4 | E | 2293 | 2196 | 0.958 | 85 | 257 | ||
6 | E | 998 | 956 | 0.958 | 85 | 258 | ||
8 | E | 748 | 728 | 0.973 | 85 | 259 | ||
SiH3Cl | chlorosilane | 1 | A1 | 2282 | 2201 | 0.964 | 86 | 260 |
2 | A1 | 957 | 949 | 0.992 | 86 | 261 | ||
3 | A1 | 557 | 551 | 0.989 | 86 | 262 | ||
4 | E | 2292 | 2195 | 0.958 | 86 | 263 | ||
5 | E | 981 | 954 | 0.972 | 86 | 264 | ||
6 | E | 673 | 664 | 0.986 | 86 | 265 | ||
CH2Cl2 | Methylene chloride | 1 | A1 | 3184 | 2999 | 0.942 | 87 | 266 |
2 | A1 | 1512 | 1467 | 0.970 | 87 | 267 | ||
3 | A1 | 742 | 717 | 0.967 | 87 | 268 | ||
4 | A1 | 291 | 282 | 0.968 | 87 | 269 | ||
5 | A2 | 1213 | 1153 | 0.950 | 87 | 270 | ||
6 | B1 | 3227 | 3040 | 0.942 | 87 | 271 | ||
7 | B1 | 926 | 898 | 0.970 | 87 | 272 | ||
8 | B2 | 1325 | 1268 | 0.957 | 87 | 273 | ||
9 | B2 | 806 | 758 | 0.940 | 87 | 274 | ||
SiH2Cl2 | dichlorosilane | 1 | A1 | 2310 | 2224 | 0.963 | 88 | 275 |
2 | A1 | 965 | 954 | 0.988 | 88 | 276 | ||
3 | A1 | 537 | 527 | 0.981 | 88 | 277 | ||
4 | A1 | 188 | 188 | 1.001 | 88 | 278 | ||
5 | A2 | 725 | 710 | 0.979 | 88 | 279 | ||
6 | B1 | 2324 | 2237 | 0.963 | 88 | 280 | ||
7 | B1 | 605 | 602 | 0.995 | 88 | 281 | ||
8 | B2 | 885 | 876 | 0.990 | 88 | 282 | ||
9 | B2 | 601 | 590 | 0.982 | 88 | 283 | ||
CHCl3 | Chloroform | 1 | A1 | 3244 | 3034 | 0.935 | 89 | 284 |
2 | A1 | 697 | 680 | 0.975 | 89 | 285 | ||
3 | A1 | 380 | 366 | 0.963 | 89 | 286 | ||
4 | E | 1285 | 1220 | 0.949 | 89 | 287 | ||
5 | E | 825 | 774 | 0.938 | 89 | 288 | ||
6 | E | 270 | 260 | 0.964 | 89 | 289 | ||
SiHCl3 | Trichlorosilane | 1 | A1 | 2347 | 2261 | 0.963 | 90 | 290 |
2 | A1 | 505 | 499 | 0.988 | 90 | 291 | ||
3 | A1 | 251 | 254 | 1.011 | 90 | 292 | ||
4 | E | 814 | 811 | 0.996 | 90 | 293 | ||
5 | E | 615 | 600 | 0.975 | 90 | 294 | ||
6 | E | 175 | 176 | 1.007 | 90 | 295 | ||
C2H4 | Ethylene | 1 | Ag | 3196 | 3026 | 0.947 | 91 | 296 |
2 | Ag | 1712 | 1623 | 0.948 | 91 | 297 | ||
3 | Ag | 1391 | 1342 | 0.965 | 91 | 298 | ||
4 | Au | 1029 | 1023 | 0.994 | 91 | 299 | ||
5 | B1u | 3160 | 2989 | 0.946 | 91 | 300 | ||
6 | B1u | 1494 | 1444 | 0.966 | 91 | 301 | ||
7 | B2g | 960 | 940 | 0.979 | 91 | 302 | ||
8 | B2u | 3255 | 3105 | 0.954 | 91 | 303 | ||
9 | B2u | 819 | 826 | 1.008 | 91 | 304 | ||
10 | B3g | 3221 | 3086 | 0.958 | 91 | 305 | ||
11 | B3g | 1256 | 1217 | 0.969 | 91 | 306 | ||
12 | B3u | 985 | 949 | 0.964 | 91 | 307 | ||
C4H2 | Diacetylene | 6 | Πg | 660 | 627 | 0.950 | 92 | 308 |
7 | Πg | 540 | 482 | 0.892 | 92 | 309 | ||
8 | Πu | 678 | 630 | 0.929 | 92 | 310 | ||
9 | Πu | 240 | 231 | 0.962 | 92 | 311 | ||
N2H4 | Hydrazine | 1 | A | 3617 | 3398 | 0.939 | 93 | 312 |
2 | A | 3539 | 3329 | 0.941 | 93 | 313 | ||
3 | A | 1716 | 1642 | 0.957 | 93 | 314 | ||
4 | A | 1362 | 1275 | 0.936 | 93 | 315 | ||
5 | A | 1140 | 1076 | 0.944 | 93 | 316 | ||
6 | A | 856 | 780 | 0.911 | 93 | 317 | ||
7 | A | 441 | 377 | 0.855 | 93 | 318 | ||
8 | B | 3623 | 3350 | 0.925 | 93 | 319 | ||
9 | B | 3527 | 3314 | 0.940 | 93 | 320 | ||
10 | B | 1702 | 1628 | 0.956 | 93 | 321 | ||
11 | B | 1325 | 1275 | 0.962 | 93 | 322 | ||
12 | B | 1016 | 966 | 0.951 | 93 | 323 | ||
CH3OH | Methyl alcohol | 1 | A' | 3910 | 3681 | 0.941 | 94 | 324 |
2 | A' | 3146 | 3000 | 0.954 | 94 | 325 | ||
3 | A' | 3050 | 2844 | 0.933 | 94 | 326 | ||
4 | A' | 1548 | 1477 | 0.954 | 94 | 327 | ||
5 | A' | 1509 | 1455 | 0.965 | 94 | 328 | ||
6 | A' | 1399 | 1345 | 0.962 | 94 | 329 | ||
7 | A' | 1106 | 1060 | 0.958 | 94 | 330 | ||
8 | A' | 1081 | 1033 | 0.956 | 94 | 331 | ||
9 | A" | 3089 | 2960 | 0.958 | 94 | 332 | ||
10 | A" | 1538 | 1477 | 0.960 | 94 | 333 | ||
11 | A" | 1205 | 1165 | 0.967 | 94 | 334 | ||
12 | A" | 291 | 200 | 0.686 | 94 | 335 | ||
CHONH2 | formamide | 1 | A' | 3788 | 3564 | 0.941 | 95 | 336 |
2 | A' | 3656 | 3439 | 0.941 | 95 | 337 | ||
3 | A' | 3032 | 2854 | 0.941 | 95 | 338 | ||
4 | A' | 1839 | 1754 | 0.954 | 95 | 339 | ||
5 | A' | 1654 | 1577 | 0.954 | 95 | 340 | ||
6 | A' | 1447 | 1390 | 0.961 | 95 | 341 | ||
7 | A' | 1293 | 1258 | 0.973 | 95 | 342 | ||
8 | A' | 1068 | 1046 | 0.979 | 95 | 343 | ||
9 | A' | 572 | 581 | 1.016 | 95 | 344 | ||
10 | A" | 1087 | 1021 | 0.939 | 95 | 345 | ||
11 | A" | 635 | 603 | 0.949 | 95 | 346 | ||
12 | A" | 103 | 289 | 2.797 | 95 | 347 | ||
CH3SH | Methanethiol | 1 | A' | 3165 | 3000 | 0.948 | 96 | 348 |
2 | A' | 3100 | 2931 | 0.945 | 96 | 349 | ||
3 | A' | 2733 | 2597 | 0.950 | 96 | 350 | ||
4 | A' | 1527 | 1475 | 0.966 | 96 | 351 | ||
5 | A' | 1389 | 1335 | 0.961 | 96 | 352 | ||
6 | A' | 1119 | 1074 | 0.960 | 96 | 353 | ||
7 | A' | 816 | 803 | 0.984 | 96 | 354 | ||
8 | A' | 740 | 708 | 0.957 | 96 | 355 | ||
9 | A" | 3169 | 3000 | 0.947 | 96 | 356 | ||
10 | A" | 1512 | 1430 | 0.946 | 96 | 357 | ||
11 | A" | 997 | 976 | 0.979 | 96 | 358 | ||
CH2CHF | Ethene, fluoro- | 1 | A' | 3290 | 3115 | 0.947 | 97 | 359 |
2 | A' | 3253 | 3080 | 0.947 | 97 | 360 | ||
3 | A' | 3207 | 3052 | 0.952 | 97 | 361 | ||
4 | A' | 1745 | 1654 | 0.948 | 97 | 362 | ||
5 | A' | 1436 | 1380 | 0.961 | 97 | 363 | ||
6 | A' | 1346 | 1306 | 0.970 | 97 | 364 | ||
7 | A' | 1196 | 1156 | 0.967 | 97 | 365 | ||
8 | A' | 955 | 929 | 0.973 | 97 | 366 | ||
9 | A' | 485 | 483 | 0.996 | 97 | 367 | ||
10 | A" | 973 | 940 | 0.966 | 97 | 368 | ||
11 | A" | 907 | 863 | 0.951 | 97 | 369 | ||
12 | A" | 739 | 711 | 0.962 | 97 | 370 | ||
CH2CF2 | Ethene, 1,1-difluoro- | 1 | A1 | 3252 | 3070 | 0.944 | 98 | 371 |
2 | A1 | 1824 | 1728 | 0.948 | 98 | 372 | ||
3 | A1 | 1444 | 1360 | 0.942 | 98 | 373 | ||
4 | A1 | 962 | 926 | 0.963 | 98 | 374 | ||
5 | A1 | 561 | 550 | 0.981 | 98 | 375 | ||
6 | A2 | 736 | 714 | 0.970 | 98 | 376 | ||
7 | B1 | 869 | 803 | 0.924 | 98 | 377 | ||
8 | B1 | 648 | 611 | 0.943 | 98 | 378 | ||
9 | B2 | 3323 | 3154 | 0.949 | 98 | 379 | ||
10 | B2 | 1363 | 1302 | 0.955 | 98 | 380 | ||
11 | B2 | 988 | 955 | 0.966 | 98 | 381 | ||
12 | B2 | 443 | 438 | 0.989 | 98 | 382 | ||
C2H3Cl | Ethene, chloro- | 1 | A' | 3273 | 3121 | 0.953 | 99 | 383 |
2 | A' | 3256 | 3086 | 0.948 | 99 | 384 | ||
3 | A' | 3195 | 3030 | 0.948 | 99 | 385 | ||
4 | A' | 1702 | 1608 | 0.945 | 99 | 386 | ||
5 | A' | 1431 | 1368 | 0.956 | 99 | 387 | ||
6 | A' | 1324 | 1279 | 0.966 | 99 | 388 | ||
7 | A' | 1059 | 1030 | 0.972 | 99 | 389 | ||
8 | A' | 742 | 720 | 0.970 | 99 | 390 | ||
9 | A' | 401 | 395 | 0.984 | 99 | 391 | ||
10 | A" | 995 | 941 | 0.945 | 99 | 392 | ||
11 | A" | 952 | 896 | 0.942 | 99 | 393 | ||
12 | A" | 650 | 620 | 0.953 | 99 | 394 | ||
CH2CCl2 | Ethene, 1,1-dichloro- | 1 | A1 | 3224 | 3035 | 0.941 | 100 | 395 |
2 | A1 | 1718 | 1627 | 0.947 | 100 | 396 | ||
3 | A1 | 1438 | 1400 | 0.974 | 100 | 397 | ||
4 | A1 | 624 | 603 | 0.967 | 100 | 398 | ||
5 | A1 | 304 | 299 | 0.985 | 100 | 399 | ||
6 | A2 | 724 | 686 | 0.948 | 100 | 400 | ||
7 | B1 | 942 | 875 | 0.928 | 100 | 401 | ||
8 | B1 | 485 | 460 | 0.949 | 100 | 402 | ||
9 | B2 | 3289 | 3130 | 0.952 | 100 | 403 | ||
10 | B2 | 1147 | 1095 | 0.955 | 100 | 404 | ||
11 | B2 | 828 | 800 | 0.966 | 100 | 405 | ||
12 | B2 | 382 | 372 | 0.974 | 100 | 406 | ||
CHClCHCl | Ethene, 1,2-dichloro-, (Z)- | 1 | A1 | 3283 | 3077 | 0.937 | 101 | 407 |
2 | A1 | 1701 | 1587 | 0.933 | 101 | 408 | ||
3 | A1 | 1228 | 1179 | 0.960 | 101 | 409 | ||
4 | A1 | 742 | 711 | 0.958 | 101 | 410 | ||
5 | A1 | 171 | 173 | 1.013 | 101 | 411 | ||
6 | A2 | 934 | 876 | 0.938 | 101 | 412 | ||
7 | A2 | 428 | 406 | 0.949 | 101 | 413 | ||
8 | B1 | 741 | 697 | 0.941 | 101 | 414 | ||
9 | B2 | 3235 | 3072 | 0.950 | 101 | 415 | ||
10 | B2 | 1346 | 1303 | 0.968 | 101 | 416 | ||
11 | B2 | 885 | 857 | 0.968 | 101 | 417 | ||
12 | B2 | 586 | 571 | 0.974 | 101 | 418 | ||
CH3NH2 | methyl amine | 1 | A' | 3557 | 3361 | 0.945 | 102 | 419 |
2 | A' | 3102 | 2961 | 0.954 | 102 | 420 | ||
3 | A' | 3030 | 2820 | 0.931 | 102 | 421 | ||
4 | A' | 1686 | 1623 | 0.962 | 102 | 422 | ||
5 | A' | 1534 | 1473 | 0.960 | 102 | 423 | ||
6 | A' | 1481 | 1430 | 0.965 | 102 | 424 | ||
7 | A' | 1199 | 1130 | 0.943 | 102 | 425 | ||
8 | A' | 1088 | 1044 | 0.960 | 102 | 426 | ||
9 | A' | 854 | 780 | 0.913 | 102 | 427 | ||
10 | A" | 3624 | 3427 | 0.946 | 102 | 428 | ||
11 | A" | 3130 | 2985 | 0.954 | 102 | 429 | ||
12 | A" | 1553 | 1485 | 0.956 | 102 | 430 | ||
13 | A" | 1372 | 1335 | 0.973 | 102 | 431 | ||
14 | A" | 984 | 102 | 432 | ||||
15 | A" | 290 | 268 | 0.924 | 102 | 433 | ||
CH3PH2 | Methyl phosphine | 1 | A' | 3158 | 3000 | 0.950 | 103 | 434 |
2 | A' | 3089 | 2938 | 0.951 | 103 | 435 | ||
3 | A' | 2425 | 2297 | 0.947 | 103 | 436 | ||
4 | A' | 1509 | 1450 | 0.961 | 103 | 437 | ||
5 | A' | 1353 | 1238 | 0.915 | 103 | 438 | ||
6 | A' | 1153 | 1086 | 0.942 | 103 | 439 | ||
7 | A' | 1014 | 977 | 0.964 | 103 | 440 | ||
8 | A' | 756 | 740 | 0.979 | 103 | 441 | ||
9 | A' | 704 | 677 | 0.962 | 103 | 442 | ||
10 | A" | 3143 | 2992 | 0.952 | 103 | 443 | ||
11 | A" | 2429 | 2312 | 0.952 | 103 | 444 | ||
12 | A" | 1514 | 1450 | 0.958 | 103 | 445 | ||
13 | A" | 1058 | 1017 | 0.962 | 103 | 446 | ||
15 | A" | 245 | 207 | 0.846 | 103 | 447 | ||
CH3ONO | Methyl nitrite | 1 | A' | 3194 | 3037 | 0.951 | 104 | 448 |
2 | A' | 3096 | 2950 | 0.953 | 104 | 449 | ||
3 | A' | 1720 | 1613 | 0.938 | 104 | 450 | ||
4 | A' | 1529 | 1454 | 0.951 | 104 | 451 | ||
5 | A' | 1479 | 1408 | 0.952 | 104 | 452 | ||
6 | A' | 1223 | 1239 | 1.013 | 104 | 453 | ||
7 | A' | 1071 | 991 | 0.926 | 104 | 454 | ||
8 | A' | 901 | 838 | 0.930 | 104 | 455 | ||
9 | A' | 749 | 627 | 0.837 | 104 | 456 | ||
10 | A' | 378 | 346 | 0.916 | 104 | 457 | ||
11 | A" | 3157 | 2991 | 0.947 | 104 | 458 | ||
12 | A" | 1523 | 1438 | 0.945 | 104 | 459 | ||
13 | A" | 1190 | 1143 | 0.960 | 104 | 460 | ||
14 | A" | 360 | 104 | 461 | ||||
15 | A" | 230 | 186 | 0.808 | 104 | 462 | ||
C2H4S | Thiirane | 1 | A1 | 3181 | 3014 | 0.947 | 105 | 463 |
2 | A1 | 1527 | 1457 | 0.954 | 105 | 464 | ||
5 | A1 | 664 | 627 | 0.945 | 105 | 465 | ||
11 | B1 | 843 | 824 | 0.978 | 105 | 466 | ||
12 | B2 | 3174 | 3013 | 0.949 | 105 | 467 | ||
14 | B2 | 1094 | 1051 | 0.961 | 105 | 468 | ||
C2H6 | Ethane | 1 | A1g | 3067 | 2954 | 0.963 | 106 | 469 |
2 | A1g | 1455 | 1388 | 0.954 | 106 | 470 | ||
3 | A1g | 1028 | 995 | 0.968 | 106 | 471 | ||
4 | A1u | 304 | 289 | 0.952 | 106 | 472 | ||
5 | A2u | 3065 | 2896 | 0.945 | 106 | 473 | ||
6 | A2u | 1431 | 1379 | 0.964 | 106 | 474 | ||
7 | Eg | 3108 | 2969 | 0.955 | 106 | 475 | ||
8 | Eg | 1537 | 1468 | 0.955 | 106 | 476 | ||
9 | Eg | 1248 | 1190 | 0.954 | 106 | 477 | ||
10 | Eu | 3129 | 2985 | 0.954 | 106 | 478 | ||
11 | Eu | 1535 | 1469 | 0.957 | 106 | 479 | ||
12 | Eu | 834 | 822 | 0.986 | 106 | 480 | ||
CH3CH2OH | Ethanol | 1 | A' | 3904 | 3653 | 0.936 | 107 | 481 |
2 | A' | 3133 | 2984 | 0.952 | 107 | 482 | ||
3 | A' | 3072 | 2939 | 0.957 | 107 | 483 | ||
4 | A' | 3036 | 2900 | 0.955 | 107 | 484 | ||
5 | A' | 1562 | 1490 | 0.954 | 107 | 485 | ||
6 | A' | 1533 | 1464 | 0.955 | 107 | 486 | ||
7 | A' | 1489 | 1412 | 0.948 | 107 | 487 | ||
8 | A' | 1428 | 1371 | 0.960 | 107 | 488 | ||
9 | A' | 1299 | 1256 | 0.967 | 107 | 489 | ||
10 | A' | 1139 | 1091 | 0.958 | 107 | 490 | ||
11 | A' | 1068 | 1028 | 0.962 | 107 | 491 | ||
12 | A' | 923 | 888 | 0.962 | 107 | 492 | ||
13 | A' | 422 | 417 | 0.987 | 107 | 493 | ||
14 | A" | 3138 | 2991 | 0.953 | 107 | 494 | ||
15 | A" | 3056 | 2910 | 0.952 | 107 | 495 | ||
16 | A" | 1517 | 1446 | 0.953 | 107 | 496 | ||
17 | A" | 1333 | 1275 | 0.956 | 107 | 497 | ||
18 | A" | 1209 | 1161 | 0.960 | 107 | 498 | ||
19 | A" | 829 | 812 | 0.980 | 107 | 499 | ||
20 | A" | 281 | 251 | 0.892 | 107 | 500 | ||
21 | A" | 236 | 200 | 0.848 | 107 | 501 | ||
CH3OCH3 | Dimethyl ether | 1 | A1 | 3146 | 2996 | 0.952 | 108 | 502 |
2 | A1 | 3026 | 2817 | 0.931 | 108 | 503 | ||
3 | A1 | 1547 | 1464 | 0.946 | 108 | 504 | ||
4 | A1 | 1517 | 1452 | 0.957 | 108 | 505 | ||
5 | A1 | 1298 | 1244 | 0.959 | 108 | 506 | ||
6 | A1 | 979 | 928 | 0.948 | 108 | 507 | ||
7 | A1 | 425 | 418 | 0.983 | 108 | 508 | ||
8 | A2 | 3057 | 2952 | 0.966 | 108 | 509 | ||
9 | A2 | 1521 | 1464 | 0.962 | 108 | 510 | ||
10 | A2 | 1190 | 1150 | 0.966 | 108 | 511 | ||
11 | A2 | 190 | 203 | 1.067 | 108 | 512 | ||
12 | B1 | 3052 | 2925 | 0.958 | 108 | 513 | ||
13 | B1 | 1533 | 1464 | 0.955 | 108 | 514 | ||
14 | B1 | 1225 | 1179 | 0.962 | 108 | 515 | ||
15 | B1 | 252 | 242 | 0.959 | 108 | 516 | ||
16 | B2 | 3143 | 2996 | 0.953 | 108 | 517 | ||
17 | B2 | 3017 | 2817 | 0.934 | 108 | 518 | ||
18 | B2 | 1529 | 1464 | 0.957 | 108 | 519 | ||
19 | B2 | 1482 | 1452 | 0.979 | 108 | 520 | ||
20 | B2 | 1241 | 1227 | 0.989 | 108 | 521 | ||
21 | B2 | 1148 | 1102 | 0.960 | 108 | 522 |
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400 | ![]() |
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350 | ![]() |
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300 | ![]() |
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250 | ![]() |
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150 | ![]() |
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100 | ![]() |
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50 | ![]() |
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0 | ![]() |
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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 |