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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 | ||
0.963 ± 0.041 | 81 | 538 | cccbdb |
Formula | Name | Mode | Symmetry | Frequency | Count | |||
---|---|---|---|---|---|---|---|---|
Theory | Experiment | ratio | molecules | vibrations | ||||
H2 | Hydrogen diatomic | 1 | Σg | 4466 | 4161 | 0.932 | 1 | 1 |
LiH | Lithium Hydride | 1 | Σ | 1415 | 1360 | 0.961 | 2 | 2 |
Li2 | Lithium diatomic | 1 | Σg | 339 | 346 | 1.021 | 3 | 3 |
NaH | sodium hydride | 1 | Σ | 1138 | 1133 | 0.996 | 4 | 4 |
Na2 | Sodium diatomic | 1 | Σg | 144 | 158 | 1.094 | 5 | 5 |
BeH | beryllium monohydride | 1 | Σ | 2106 | 1987 | 0.943 | 6 | 6 |
BH | Boron monohydride | 1 | Σ | 2403 | 2269 | 0.944 | 7 | 7 |
C2 | Carbon diatomic | 1 | Σg | 1751 | 1827 | 1.044 | 8 | 8 |
SiH | Silylidyne | 1 | Σ | 2058 | 1971 | 0.957 | 9 | 9 |
N2 | Nitrogen diatomic | 1 | Σg | 2192 | 2330 | 1.063 | 10 | 10 |
P2 | Phosphorus diatomic | 1 | Σg | 715 | 775 | 1.084 | 11 | 11 |
OH | Hydroxyl radical | 1 | Σ | 3741 | 3570 | 0.954 | 12 | 12 |
LiO | lithium oxide | 1 | Σ | 775 | 799 | 1.031 | 13 | 13 |
BeO | beryllium oxide | 1 | Σ | 792 | 1435 | 1.811 | 14 | 14 |
CO | Carbon monoxide | 1 | Σ | 1998 | 2143 | 1.073 | 15 | 15 |
NaO | sodium monoxide | 1 | Σ | 467 | 16 | 16 | ||
HS | Mercapto radical | 1 | Σ | 2718 | 2599 | 0.956 | 17 | 17 |
SO | Sulfur monoxide | 1 | Σ | 1070 | 1138 | 1.064 | 18 | 18 |
HF | Hydrogen fluoride | 1 | Σ | 4140 | 3961 | 0.957 | 19 | 19 |
LiF | lithium fluoride | 1 | Σ | 869 | 896 | 1.030 | 20 | 20 |
F2 | Fluorine diatomic | 1 | Σg | 877 | 894 | 1.020 | 21 | 21 |
NaF | sodium fluoride | 1 | Σ | 525 | 529 | 1.007 | 22 | 22 |
SiF | silicon monofluoride | 1 | Σ | 808 | 848 | 1.049 | 23 | 23 |
SF | Monosulfur monofluoride | 1 | Σ | 785 | 829 | 1.056 | 24 | 24 |
HCl | Hydrogen chloride | 1 | Σ | 3024 | 2886 | 0.954 | 25 | 25 |
LiCl | lithium chloride | 1 | Σ | 623 | 634 | 1.018 | 26 | 26 |
NaCl | Sodium Chloride | 1 | Σ | 344 | 361 | 1.048 | 27 | 27 |
AlCl | Aluminum monochloride | 1 | Σ | 489 | 478 | 0.977 | 28 | 28 |
SCl | sulfur monochloride | 1 | Σ | 543 | 577 | 1.061 | 29 | 29 |
Cl2 | Chlorine diatomic | 1 | Σg | 524 | 554 | 1.058 | 30 | 30 |
BeH2 | beryllium dihydride | 2 | Σu | 2297 | 2159 | 0.940 | 31 | 31 |
3 | Πu | 746 | 698 | 0.935 | 31 | 32 | ||
MgH2 | magnesium dihydride | 2 | Σu | 1642 | 1572 | 0.957 | 32 | 33 |
3 | Πu | 475 | 440 | 0.925 | 32 | 34 | ||
SiH2 | silicon dihydride | 1 | A1 | 2098 | 1996 | 0.951 | 33 | 35 |
2 | A1 | 1054 | 999 | 0.948 | 33 | 36 | ||
3 | B2 | 2090 | 1993 | 0.953 | 33 | 37 | ||
HCN | Hydrogen cyanide | 1 | Σ | 3468 | 3312 | 0.955 | 34 | 38 |
2 | Σ | 2029 | 2089 | 1.030 | 34 | 39 | ||
3 | Π | 709 | 712 | 1.004 | 34 | 40 | ||
H2O | Water | 1 | A1 | 3824 | 3657 | 0.956 | 35 | 41 |
2 | A1 | 1629 | 1595 | 0.979 | 35 | 42 | ||
3 | B2 | 3939 | 3756 | 0.954 | 35 | 43 | ||
HBO | Boron hydride oxide | 1 | Σ | 2908 | 2850 | 0.980 | 36 | 44 |
2 | Σ | 1731 | 1826 | 1.055 | 36 | 45 | ||
3 | Π | 733 | 756 | 1.031 | 36 | 46 | ||
HO2 | Hydroperoxy radical | 1 | A' | 3660 | 3436 | 0.939 | 37 | 47 |
2 | A' | 1416 | 1392 | 0.983 | 37 | 48 | ||
3 | A' | 1161 | 1098 | 0.945 | 37 | 49 | ||
CO2 | Carbon dioxide | 1 | Σg | 1268 | 1333 | 1.051 | 38 | 50 |
2 | Σu | 2351 | 2349 | 0.999 | 38 | 51 | ||
3 | Πu | 639 | 667 | 1.044 | 38 | 52 | ||
N2O | Nitrous oxide | 1 | Σ | 2155 | 2224 | 1.032 | 39 | 53 |
2 | Σ | 1210 | 1285 | 1.062 | 39 | 54 | ||
3 | Π | 511 | 589 | 1.152 | 39 | 55 | ||
H2S | Hydrogen sulfide | 1 | A1 | 2750 | 2615 | 0.951 | 40 | 56 |
2 | A1 | 1226 | 1183 | 0.965 | 40 | 57 | ||
3 | B2 | 2767 | 2626 | 0.949 | 40 | 58 | ||
SO2 | Sulfur dioxide | 1 | A1 | 947 | 1151 | 1.215 | 41 | 59 |
2 | A1 | 452 | 518 | 1.146 | 41 | 60 | ||
3 | B2 | 1149 | 1362 | 1.185 | 41 | 61 | ||
BH3 | boron trihydride | 2 | A2" | 1183 | 1148 | 0.970 | 42 | 62 |
3 | E' | 2743 | 2602 | 0.949 | 42 | 63 | ||
4 | E' | 1243 | 1197 | 0.963 | 42 | 64 | ||
AlH3 | aluminum trihydride | 1 | A1' | 1967 | 1900 | 0.966 | 43 | 65 |
2 | A2" | 735 | 698 | 0.949 | 43 | 66 | ||
3 | E' | 1976 | 1883 | 0.953 | 43 | 67 | ||
4 | E' | 801 | 783 | 0.977 | 43 | 68 | ||
C2H2 | Acetylene | 1 | Σg | 3533 | 3374 | 0.955 | 44 | 69 |
2 | Σg | 1974 | 1974 | 1.000 | 44 | 70 | ||
3 | Σu | 3445 | 3289 | 0.955 | 44 | 71 | ||
4 | Πg | 50i | 612 | -12.151 | 44 | 72 | ||
5 | Πu | 716 | 730 | 1.020 | 44 | 73 | ||
SiH3 | Silyl radical | 1 | A1 | 2248 | 2136 | 0.950 | 45 | 74 |
2 | A1 | 786 | 728 | 0.926 | 45 | 75 | ||
3 | E | 2285 | 2185 | 0.956 | 45 | 76 | ||
4 | E | 944 | 922 | 0.977 | 45 | 77 | ||
NH3 | Ammonia | 1 | A1 | 3487 | 3337 | 0.957 | 46 | 78 |
2 | A1 | 1100 | 950 | 0.863 | 46 | 79 | ||
3 | E | 3629 | 3444 | 0.949 | 46 | 80 | ||
4 | E | 1662 | 1627 | 0.979 | 46 | 81 | ||
C2N2 | Cyanogen | 1 | Σg | 2247 | 2330 | 1.037 | 47 | 82 |
2 | Σg | 846 | 846 | 1.000 | 47 | 83 | ||
3 | Σu | 2056 | 2158 | 1.049 | 47 | 84 | ||
4 | Πg | 461 | 503 | 1.092 | 47 | 85 | ||
5 | Πu | 221 | 234 | 1.060 | 47 | 86 | ||
PH3 | Phosphine | 1 | A1 | 2451 | 2323 | 0.948 | 48 | 87 |
2 | A1 | 1054 | 992 | 0.941 | 48 | 88 | ||
3 | E | 2457 | 2328 | 0.947 | 48 | 89 | ||
4 | E | 1164 | 1118 | 0.960 | 48 | 90 | ||
H2CO | Formaldehyde | 1 | A1 | 2944 | 2782 | 0.945 | 49 | 91 |
2 | A1 | 1740 | 1746 | 1.003 | 49 | 92 | ||
3 | A1 | 1556 | 1500 | 0.964 | 49 | 93 | ||
4 | B1 | 1195 | 1167 | 0.977 | 49 | 94 | ||
5 | B2 | 3009 | 2843 | 0.945 | 49 | 95 | ||
6 | B2 | 1281 | 1249 | 0.975 | 49 | 96 | ||
H2O2 | Hydrogen peroxide | 1 | A | 3795 | 3599 | 0.948 | 50 | 97 |
2 | A | 1424 | 1402 | 0.985 | 50 | 98 | ||
3 | A | 874 | 877 | 1.004 | 50 | 99 | ||
4 | A | 345 | 371 | 1.076 | 50 | 100 | ||
5 | B | 3794 | 3608 | 0.951 | 50 | 101 | ||
6 | B | 1260 | 1266 | 1.005 | 50 | 102 | ||
H2CS | Thioformaldehyde | 1 | A1 | 3093 | 2971 | 0.961 | 51 | 103 |
2 | A1 | 1525 | 1456 | 0.954 | 51 | 104 | ||
3 | A1 | 1049 | 1059 | 1.010 | 51 | 105 | ||
4 | B1 | 1012 | 990 | 0.979 | 51 | 106 | ||
5 | B2 | 3186 | 3025 | 0.949 | 51 | 107 | ||
6 | B2 | 1025 | 991 | 0.967 | 51 | 108 | ||
H2S2 | Disulfane | 1 | A | 2710 | 2556 | 0.943 | 52 | 109 |
2 | A | 905 | 882 | 0.974 | 52 | 110 | ||
3 | A | 508 | 515 | 1.012 | 52 | 111 | ||
4 | A | 424 | 417 | 0.984 | 52 | 112 | ||
5 | B | 2712 | 2559 | 0.944 | 52 | 113 | ||
6 | B | 904 | 878 | 0.972 | 52 | 114 | ||
BF3 | Borane, trifluoro- | 1 | A1' | 887 | 888 | 1.001 | 53 | 115 |
2 | A2" | 693 | 691 | 0.996 | 53 | 116 | ||
3 | E' | 1474 | 1449 | 0.983 | 53 | 117 | ||
4 | E' | 471 | 480 | 1.019 | 53 | 118 | ||
AlF3 | Aluminum trifluoride | 1 | A1' | 671 | 690 | 1.028 | 54 | 119 |
2 | A2" | 299 | 297 | 0.995 | 54 | 120 | ||
3 | E' | 936 | 935 | 0.999 | 54 | 121 | ||
4 | E' | 241 | 263 | 1.091 | 54 | 122 | ||
ClF3 | Chlorine trifluoride | 1 | A1 | 683 | 752 | 1.101 | 55 | 123 |
2 | A1 | 461 | 529 | 1.147 | 55 | 124 | ||
3 | A1 | 272 | 328 | 1.204 | 55 | 125 | ||
4 | B1 | 288 | 328 | 1.140 | 55 | 126 | ||
5 | B2 | 669 | 702 | 1.050 | 55 | 127 | ||
6 | B2 | 382 | 442 | 1.157 | 55 | 128 | ||
CH4 | Methane | 1 | A1 | 3054 | 2917 | 0.955 | 56 | 129 |
2 | E | 1557 | 1534 | 0.986 | 56 | 130 | ||
3 | T2 | 3180 | 3019 | 0.950 | 56 | 131 | ||
4 | T2 | 1369 | 1306 | 0.954 | 56 | 132 | ||
SiH4 | Silane | 1 | A1 | 2277 | 2187 | 0.961 | 57 | 133 |
2 | E | 986 | 975 | 0.989 | 57 | 134 | ||
3 | T2 | 2287 | 2191 | 0.958 | 57 | 135 | ||
4 | T2 | 936 | 914 | 0.976 | 57 | 136 | ||
CH3F | Methyl fluoride | 1 | A1 | 3065 | 2930 | 0.956 | 58 | 137 |
2 | A1 | 1525 | 1464 | 0.960 | 58 | 138 | ||
3 | A1 | 1058 | 1049 | 0.991 | 58 | 139 | ||
4 | E | 3162 | 3006 | 0.951 | 58 | 140 | ||
5 | E | 1513 | 1467 | 0.970 | 58 | 141 | ||
6 | E | 1217 | 1182 | 0.972 | 58 | 142 | ||
SiH2Cl2 | dichlorosilane | 1 | A1 | 2324 | 2224 | 0.957 | 59 | 143 |
2 | A1 | 960 | 954 | 0.994 | 59 | 144 | ||
3 | A1 | 529 | 527 | 0.997 | 59 | 145 | ||
4 | A1 | 190 | 188 | 0.991 | 59 | 146 | ||
5 | A2 | 728 | 710 | 0.975 | 59 | 147 | ||
6 | B1 | 2341 | 2237 | 0.956 | 59 | 148 | ||
7 | B1 | 605 | 602 | 0.995 | 59 | 149 | ||
8 | B2 | 899 | 876 | 0.974 | 59 | 150 | ||
9 | B2 | 593 | 590 | 0.994 | 59 | 151 | ||
C2H4 | Ethylene | 1 | Ag | 3178 | 3026 | 0.952 | 60 | 152 |
2 | Ag | 1673 | 1623 | 0.970 | 60 | 153 | ||
3 | Ag | 1379 | 1342 | 0.974 | 60 | 154 | ||
4 | Au | 1040 | 1023 | 0.984 | 60 | 155 | ||
5 | B1u | 3161 | 2989 | 0.946 | 60 | 156 | ||
6 | B1u | 1490 | 1444 | 0.969 | 60 | 157 | ||
7 | B2g | 745 | 940 | 1.261 | 60 | 158 | ||
8 | B2u | 3270 | 3105 | 0.949 | 60 | 159 | ||
9 | B2u | 827 | 826 | 0.999 | 60 | 160 | ||
10 | B3g | 3243 | 3086 | 0.952 | 60 | 161 | ||
11 | B3g | 1240 | 1217 | 0.982 | 60 | 162 | ||
12 | B3u | 938 | 949 | 1.012 | 60 | 163 | ||
C4H2 | Diacetylene | 6 | Πg | 554 | 627 | 1.132 | 61 | 164 |
7 | Πg | 160 | 482 | 3.005 | 61 | 165 | ||
8 | Πu | 521 | 630 | 1.210 | 61 | 166 | ||
9 | Πu | 157 | 231 | 1.470 | 61 | 167 | ||
N2H4 | Hydrazine | 1 | A | 3593 | 3398 | 0.946 | 62 | 168 |
2 | A | 3482 | 3329 | 0.956 | 62 | 169 | ||
3 | A | 1696 | 1642 | 0.968 | 62 | 170 | ||
4 | A | 1346 | 1275 | 0.947 | 62 | 171 | ||
5 | A | 1126 | 1076 | 0.956 | 62 | 172 | ||
6 | A | 875 | 780 | 0.891 | 62 | 173 | ||
7 | A | 431 | 377 | 0.875 | 62 | 174 | ||
8 | B | 3598 | 3350 | 0.931 | 62 | 175 | ||
9 | B | 3473 | 3314 | 0.954 | 62 | 176 | ||
10 | B | 1668 | 1628 | 0.976 | 62 | 177 | ||
11 | B | 1315 | 1275 | 0.969 | 62 | 178 | ||
12 | B | 1048 | 966 | 0.922 | 62 | 179 | ||
CH3OH | Methyl alcohol | 1 | A' | 3850 | 3681 | 0.956 | 63 | 180 |
2 | A' | 3160 | 3000 | 0.949 | 63 | 181 | ||
3 | A' | 3027 | 2844 | 0.940 | 63 | 182 | ||
4 | A' | 1527 | 1477 | 0.967 | 63 | 183 | ||
5 | A' | 1513 | 1455 | 0.962 | 63 | 184 | ||
6 | A' | 1390 | 1345 | 0.968 | 63 | 185 | ||
7 | A' | 1092 | 1060 | 0.971 | 63 | 186 | ||
8 | A' | 1057 | 1033 | 0.977 | 63 | 187 | ||
9 | A" | 3088 | 2960 | 0.959 | 63 | 188 | ||
10 | A" | 1502 | 1477 | 0.983 | 63 | 189 | ||
11 | A" | 1191 | 1165 | 0.978 | 63 | 190 | ||
12 | A" | 331 | 200 | 0.604 | 63 | 191 | ||
CHONH2 | formamide | 1 | A' | 3753 | 3564 | 0.949 | 64 | 192 |
2 | A' | 3607 | 3439 | 0.953 | 64 | 193 | ||
3 | A' | 2985 | 2854 | 0.956 | 64 | 194 | ||
4 | A' | 1760 | 1754 | 0.997 | 64 | 195 | ||
5 | A' | 1625 | 1577 | 0.970 | 64 | 196 | ||
6 | A' | 1430 | 1390 | 0.972 | 64 | 197 | ||
7 | A' | 1265 | 1258 | 0.995 | 64 | 198 | ||
8 | A' | 1044 | 1046 | 1.001 | 64 | 199 | ||
9 | A' | 564 | 581 | 1.030 | 64 | 200 | ||
10 | A" | 1015 | 1021 | 1.007 | 64 | 201 | ||
11 | A" | 616 | 603 | 0.979 | 64 | 202 | ||
12 | A" | 357i | 289 | -0.809 | 64 | 203 | ||
CH3SH | Methanethiol | 1 | A' | 3179 | 3000 | 0.944 | 65 | 204 |
2 | A' | 3080 | 2931 | 0.951 | 65 | 205 | ||
3 | A' | 2737 | 2597 | 0.949 | 65 | 206 | ||
4 | A' | 1494 | 1475 | 0.987 | 65 | 207 | ||
5 | A' | 1403 | 1335 | 0.952 | 65 | 208 | ||
6 | A' | 1109 | 1074 | 0.968 | 65 | 209 | ||
7 | A' | 805 | 803 | 0.997 | 65 | 210 | ||
8 | A' | 720 | 708 | 0.983 | 65 | 211 | ||
9 | A" | 3176 | 3000 | 0.945 | 65 | 212 | ||
10 | A" | 1470 | 1430 | 0.973 | 65 | 213 | ||
11 | A" | 991 | 976 | 0.985 | 65 | 214 | ||
CH3NH2 | methyl amine | 1 | A' | 3510 | 3361 | 0.958 | 66 | 215 |
2 | A' | 3103 | 2961 | 0.954 | 66 | 216 | ||
3 | A' | 3013 | 2820 | 0.936 | 66 | 217 | ||
4 | A' | 1663 | 1623 | 0.976 | 66 | 218 | ||
5 | A' | 1509 | 1473 | 0.976 | 66 | 219 | ||
6 | A' | 1482 | 1430 | 0.965 | 66 | 220 | ||
7 | A' | 1201 | 1130 | 0.941 | 66 | 221 | ||
8 | A' | 1065 | 1044 | 0.980 | 66 | 222 | ||
9 | A' | 891 | 780 | 0.875 | 66 | 223 | ||
10 | A" | 3602 | 3427 | 0.952 | 66 | 224 | ||
11 | A" | 3144 | 2985 | 0.949 | 66 | 225 | ||
12 | A" | 1530 | 1485 | 0.971 | 66 | 226 | ||
13 | A" | 1368 | 1335 | 0.976 | 66 | 227 | ||
14 | A" | 982 | 66 | 228 | ||||
15 | A" | 324 | 268 | 0.828 | 66 | 229 | ||
CH2N4 | 1H-Tetrazole | 1 | A' | 3661 | 3447 | 0.941 | 67 | 230 |
2 | A' | 3310 | 3102 | 0.937 | 67 | 231 | ||
3 | A' | 1476 | 1441 | 0.976 | 67 | 232 | ||
4 | A' | 1445 | 1384 | 0.958 | 67 | 233 | ||
5 | A' | 1244 | 1259 | 1.012 | 67 | 234 | ||
6 | A' | 1199 | 1159 | 0.967 | 67 | 235 | ||
7 | A' | 1140 | 1084 | 0.951 | 67 | 236 | ||
8 | A' | 1041 | 1015 | 0.975 | 67 | 237 | ||
9 | A' | 1012 | 1002 | 0.990 | 67 | 238 | ||
10 | A' | 986 | 969 | 0.983 | 67 | 239 | ||
11 | A' | 923 | 925 | 1.002 | 67 | 240 | ||
12 | A" | 778 | 906 | 1.164 | 67 | 241 | ||
13 | A" | 696 | 663 | 0.953 | 67 | 242 | ||
14 | A" | 665 | 658 | 0.990 | 67 | 243 | ||
15 | A" | 434 | 578 | 1.332 | 67 | 244 | ||
C2H6 | Ethane | 1 | A1g | 3055 | 2954 | 0.967 | 68 | 245 |
2 | A1g | 1452 | 1388 | 0.956 | 68 | 246 | ||
3 | A1g | 1013 | 995 | 0.983 | 68 | 247 | ||
4 | A1u | 325 | 289 | 0.889 | 68 | 248 | ||
5 | A2u | 3054 | 2896 | 0.948 | 68 | 249 | ||
6 | A2u | 1426 | 1379 | 0.967 | 68 | 250 | ||
7 | Eg | 3119 | 2969 | 0.952 | 68 | 251 | ||
8 | Eg | 1511 | 1468 | 0.972 | 68 | 252 | ||
9 | Eg | 1240 | 1190 | 0.960 | 68 | 253 | ||
10 | Eu | 3142 | 2985 | 0.950 | 68 | 254 | ||
11 | Eu | 1515 | 1469 | 0.970 | 68 | 255 | ||
12 | Eu | 828 | 822 | 0.993 | 68 | 256 | ||
C3H5 | Allyl radical | 1 | A1 | 3287 | 3114 | 0.948 | 69 | 257 |
2 | A1 | 3186 | 3048 | 0.957 | 69 | 258 | ||
4 | A1 | 1553 | 1488 | 0.958 | 69 | 259 | ||
5 | A1 | 1304 | 1245 | 0.955 | 69 | 260 | ||
6 | A1 | 1059 | 1066 | 1.007 | 69 | 261 | ||
7 | A1 | 435 | 427 | 0.981 | 69 | 262 | ||
9 | A2 | 548 | 549 | 1.001 | 69 | 263 | ||
10 | B1 | 985 | 968 | 0.983 | 69 | 264 | ||
11 | B1 | 651 | 802 | 1.231 | 69 | 265 | ||
12 | B1 | 503 | 518 | 1.031 | 69 | 266 | ||
13 | B2 | 3283 | 3105 | 0.946 | 69 | 267 | ||
14 | B2 | 3179 | 3016 | 0.949 | 69 | 268 | ||
15 | B2 | 1517 | 1463 | 0.964 | 69 | 269 | ||
16 | B2 | 1431 | 1389 | 0.971 | 69 | 270 | ||
17 | B2 | 1150 | 1182 | 1.028 | 69 | 271 | ||
C3H3NO | Oxazole | 1 | A' | 3326 | 3170 | 0.953 | 70 | 272 |
2 | A' | 3301 | 3144 | 0.952 | 70 | 273 | ||
3 | A' | 3290 | 3141 | 0.955 | 70 | 274 | ||
4 | A' | 1551 | 1537 | 0.991 | 70 | 275 | ||
5 | A' | 1517 | 1504 | 0.991 | 70 | 276 | ||
6 | A' | 1348 | 1324 | 0.982 | 70 | 277 | ||
7 | A' | 1286 | 1252 | 0.974 | 70 | 278 | ||
8 | A' | 1169 | 1139 | 0.975 | 70 | 279 | ||
9 | A' | 1107 | 1086 | 0.981 | 70 | 280 | ||
10 | A' | 1096 | 1078 | 0.983 | 70 | 281 | ||
11 | A' | 1068 | 1046 | 0.980 | 70 | 282 | ||
12 | A' | 912 | 899 | 0.986 | 70 | 283 | ||
13 | A' | 905 | 854 | 0.944 | 70 | 284 | ||
14 | A" | 773 | 907 | 1.174 | 70 | 285 | ||
15 | A" | 736 | 830 | 1.128 | 70 | 286 | ||
16 | A" | 663 | 750 | 1.131 | 70 | 287 | ||
17 | A" | 627 | 647 | 1.032 | 70 | 288 | ||
18 | A" | 556 | 607 | 1.092 | 70 | 289 | ||
C3H6 | Cyclopropane | 1 | A1' | 3168 | 3038 | 0.959 | 71 | 290 |
2 | A1' | 1539 | 1479 | 0.961 | 71 | 291 | ||
3 | A1' | 1214 | 1188 | 0.979 | 71 | 292 | ||
4 | A1" | 1186 | 1126 | 0.950 | 71 | 293 | ||
5 | A2' | 1111 | 1070 | 0.964 | 71 | 294 | ||
6 | A2" | 3266 | 3103 | 0.950 | 71 | 295 | ||
7 | A2" | 869 | 854 | 0.983 | 71 | 296 | ||
8 | E' | 3159 | 3025 | 0.958 | 71 | 297 | ||
9 | E' | 1491 | 1438 | 0.965 | 71 | 298 | ||
10 | E' | 1101 | 1029 | 0.935 | 71 | 299 | ||
11 | E' | 887 | 866 | 0.976 | 71 | 300 | ||
12 | E" | 3245 | 3082 | 0.950 | 71 | 301 | ||
13 | E" | 1232 | 1188 | 0.964 | 71 | 302 | ||
14 | E" | 763 | 739 | 0.969 | 71 | 303 | ||
CH2CHCH3 | Propene | 1 | A' | 3250 | 3090 | 0.951 | 72 | 304 |
2 | A' | 3163 | 3013 | 0.952 | 72 | 305 | ||
3 | A' | 3154 | 2991 | 0.948 | 72 | 306 | ||
4 | A' | 3127 | 2954 | 0.945 | 72 | 307 | ||
5 | A' | 3041 | 2871 | 0.944 | 72 | 308 | ||
6 | A' | 1692 | 1650 | 0.975 | 72 | 309 | ||
7 | A' | 1514 | 1470 | 0.971 | 72 | 310 | ||
8 | A' | 1467 | 1420 | 0.968 | 72 | 311 | ||
9 | A' | 1428 | 1378 | 0.965 | 72 | 312 | ||
10 | A' | 1328 | 1297 | 0.976 | 72 | 313 | ||
11 | A' | 1197 | 1171 | 0.978 | 72 | 314 | ||
12 | A' | 952 | 963 | 1.012 | 72 | 315 | ||
13 | A' | 929 | 920 | 0.991 | 72 | 316 | ||
14 | A' | 423 | 428 | 1.011 | 72 | 317 | ||
15 | A" | 3107 | 2954 | 0.951 | 72 | 318 | ||
16 | A" | 1483 | 1443 | 0.973 | 72 | 319 | ||
17 | A" | 1071 | 1045 | 0.976 | 72 | 320 | ||
18 | A" | 993 | 991 | 0.998 | 72 | 321 | ||
19 | A" | 821 | 912 | 1.111 | 72 | 322 | ||
20 | A" | 554 | 578 | 1.044 | 72 | 323 | ||
21 | A" | 195 | 174 | 0.894 | 72 | 324 | ||
C3H4N2 | 1H-Imidazole | 1 | A' | 3668 | 3517 | 0.959 | 73 | 325 |
2 | A' | 3301 | 3143 | 0.952 | 73 | 326 | ||
3 | A' | 3274 | 3123 | 0.954 | 73 | 327 | ||
4 | A' | 3272 | 3110 | 0.950 | 73 | 328 | ||
5 | A' | 1542 | 1448 | 0.939 | 73 | 329 | ||
6 | A' | 1498 | 1404 | 0.938 | 73 | 330 | ||
7 | A' | 1440 | 1328 | 0.922 | 73 | 331 | ||
8 | A' | 1356 | 1265 | 0.933 | 73 | 332 | ||
9 | A' | 1283 | 1188 | 0.926 | 73 | 333 | ||
10 | A' | 1152 | 1098 | 0.953 | 73 | 334 | ||
11 | A' | 1144 | 1062 | 0.928 | 73 | 335 | ||
12 | A' | 1097 | 1013 | 0.923 | 73 | 336 | ||
13 | A' | 1075 | 988 | 0.919 | 73 | 337 | ||
14 | A' | 933 | 923 | 0.989 | 73 | 338 | ||
15 | A' | 899 | 898 | 0.999 | 73 | 339 | ||
16 | A" | 737 | 831 | 1.128 | 73 | 340 | ||
17 | A" | 695 | 758 | 1.091 | 73 | 341 | ||
18 | A" | 653 | 674 | 1.032 | 73 | 342 | ||
19 | A" | 620 | 663 | 1.070 | 73 | 343 | ||
20 | A" | 530 | 621 | 1.172 | 73 | 344 | ||
21 | A" | 179 | 539 | 3.004 | 73 | 345 | ||
CHCCH2CH3 | 1-Butyne | 1 | A' | 3487 | 3332 | 0.955 | 74 | 346 |
2 | A' | 3141 | 2988 | 0.951 | 74 | 347 | ||
3 | A' | 3059 | 74 | 348 | ||||
4 | A' | 3058 | 74 | 349 | ||||
5 | A' | 2132 | 2116 | 0.992 | 74 | 350 | ||
6 | A' | 1516 | 1470 | 0.969 | 74 | 351 | ||
7 | A' | 1497 | 1446 | 0.966 | 74 | 352 | ||
8 | A' | 1433 | 1385 | 0.966 | 74 | 353 | ||
9 | A' | 1369 | 1322 | 0.966 | 74 | 354 | ||
10 | A' | 1103 | 1070 | 0.970 | 74 | 355 | ||
11 | A' | 1029 | 1008 | 0.979 | 74 | 356 | ||
12 | A' | 849 | 840 | 0.989 | 74 | 357 | ||
13 | A' | 587 | 634 | 1.080 | 74 | 358 | ||
14 | A' | 494 | 509 | 1.029 | 74 | 359 | ||
15 | A' | 174 | 197 | 1.132 | 74 | 360 | ||
16 | A" | 3148 | 2988 | 0.949 | 74 | 361 | ||
17 | A" | 3097 | 2939 | 0.949 | 74 | 362 | ||
18 | A" | 1510 | 1462 | 0.968 | 74 | 363 | ||
19 | A" | 1294 | 1261 | 0.975 | 74 | 364 | ||
20 | A" | 1117 | 1090 | 0.976 | 74 | 365 | ||
21 | A" | 794 | 782 | 0.985 | 74 | 366 | ||
22 | A" | 537 | 630 | 1.172 | 74 | 367 | ||
23 | A" | 292 | 344 | 1.175 | 74 | 368 | ||
24 | A" | 166 | 213 | 1.281 | 74 | 369 | ||
C4H6 | Bicyclo[1.1.0]butane | 1 | A1 | 3279 | 3131 | 0.955 | 75 | 370 |
2 | A1 | 3191 | 3044 | 0.954 | 75 | 371 | ||
3 | A1 | 3086 | 2935 | 0.951 | 75 | 372 | ||
4 | A1 | 1549 | 1501 | 0.969 | 75 | 373 | ||
5 | A1 | 1290 | 1266 | 0.981 | 75 | 374 | ||
6 | A1 | 1115 | 1081 | 0.969 | 75 | 375 | ||
7 | A1 | 850 | 839 | 0.986 | 75 | 376 | ||
8 | A1 | 646 | 657 | 1.017 | 75 | 377 | ||
9 | A1 | 406 | 423 | 1.039 | 75 | 378 | ||
10 | A2 | 1193 | 1172 | 0.982 | 75 | 379 | ||
11 | A2 | 1103 | 1063 | 0.964 | 75 | 380 | ||
12 | A2 | 927 | 909 | 0.981 | 75 | 381 | ||
13 | A2 | 859 | 838 | 0.975 | 75 | 382 | ||
14 | B1 | 3267 | 3120 | 0.955 | 75 | 383 | ||
15 | B1 | 1174 | 1110 | 0.946 | 75 | 384 | ||
16 | B1 | 1166 | 1092 | 0.936 | 75 | 385 | ||
17 | B1 | 1008 | 980 | 0.972 | 75 | 386 | ||
18 | B1 | 742 | 737 | 0.993 | 75 | 387 | ||
19 | B2 | 3193 | 3044 | 0.953 | 75 | 388 | ||
20 | B2 | 3092 | 2969 | 0.960 | 75 | 389 | ||
21 | B2 | 1516 | 1485 | 0.979 | 75 | 390 | ||
22 | B2 | 1322 | 1261 | 0.954 | 75 | 391 | ||
23 | B2 | 1118 | 1081 | 0.967 | 75 | 392 | ||
24 | B2 | 961 | 935 | 0.973 | 75 | 393 | ||
C3H6O | Oxetane | 1 | A1 | 3104 | 2959 | 0.953 | 76 | 394 |
2 | A1 | 3063 | 2930 | 0.957 | 76 | 395 | ||
3 | A1 | 1563 | 1473 | 0.942 | 76 | 396 | ||
4 | A1 | 1511 | 1461 | 0.967 | 76 | 397 | ||
5 | A1 | 1408 | 1342 | 0.953 | 76 | 398 | ||
6 | A1 | 1046 | 1134 | 1.084 | 76 | 399 | ||
7 | A1 | 920 | 1018 | 1.107 | 76 | 400 | ||
8 | A1 | 806 | 908 | 1.127 | 76 | 401 | ||
9 | A2 | 3112 | 3000 | 0.964 | 76 | 402 | ||
10 | A2 | 1238 | 1283 | 1.036 | 76 | 403 | ||
11 | A2 | 1176 | 1185 | 1.008 | 76 | 404 | ||
12 | A2 | 845 | 986 | 1.167 | 76 | 405 | ||
13 | B1 | 3168 | 3007 | 0.949 | 76 | 406 | ||
14 | B1 | 3109 | 2940 | 0.946 | 76 | 407 | ||
15 | B1 | 1203 | 1225 | 1.019 | 76 | 408 | ||
16 | B1 | 1161 | 1142 | 0.983 | 76 | 409 | ||
17 | B1 | 777 | 836 | 1.076 | 76 | 410 | ||
18 | B1 | 87i | 90 | -1.035 | 76 | 411 | ||
19 | B2 | 3055 | 2966 | 0.971 | 76 | 412 | ||
20 | B2 | 1533 | 1508 | 0.984 | 76 | 413 | ||
21 | B2 | 1342 | 1458 | 1.086 | 76 | 414 | ||
22 | B2 | 1274 | 1363 | 1.070 | 76 | 415 | ||
23 | B2 | 1027 | 1228 | 1.195 | 76 | 416 | ||
24 | B2 | 954 | 936 | 0.982 | 76 | 417 | ||
CH3OCH2CN | Methoxyacetonitrile | 1 | A | 3175 | 3018 | 0.951 | 77 | 418 |
2 | A | 3142 | 2985 | 0.950 | 77 | 419 | ||
3 | A | 3093 | 2958 | 0.956 | 77 | 420 | ||
4 | A | 3023 | 2945 | 0.974 | 77 | 421 | ||
5 | A | 3020 | 2922 | 0.968 | 77 | 422 | ||
6 | A | 2181 | 2245 | 1.029 | 77 | 423 | ||
7 | A | 1530 | 1472 | 0.962 | 77 | 424 | ||
8 | A | 1512 | 1452 | 0.961 | 77 | 425 | ||
9 | A | 1502 | 1439 | 0.958 | 77 | 426 | ||
10 | A | 1491 | 1431 | 0.959 | 77 | 427 | ||
11 | A | 1409 | 1368 | 0.971 | 77 | 428 | ||
12 | A | 1324 | 1287 | 0.972 | 77 | 429 | ||
13 | A | 1230 | 1199 | 0.974 | 77 | 430 | ||
14 | A | 1202 | 1161 | 0.966 | 77 | 431 | ||
15 | A | 1152 | 1127 | 0.978 | 77 | 432 | ||
16 | A | 1037 | 1016 | 0.980 | 77 | 433 | ||
17 | A | 942 | 925 | 0.982 | 77 | 434 | ||
18 | A | 894 | 890 | 0.995 | 77 | 435 | ||
19 | A | 591 | 586 | 0.991 | 77 | 436 | ||
20 | A | 396 | 404 | 1.019 | 77 | 437 | ||
21 | A | 333 | 347 | 1.042 | 77 | 438 | ||
22 | A | 259 | 243 | 0.940 | 77 | 439 | ||
23 | A | 182 | 170 | 0.934 | 77 | 440 | ||
24 | A | 117 | 113 | 0.963 | 77 | 441 | ||
CH3CHClCH3 | Propane, 2-chloro- | 1 | A' | 3154 | 3005 | 0.953 | 78 | 442 |
2 | A' | 3135 | 2955 | 0.942 | 78 | 443 | ||
3 | A' | 3107 | 2927 | 0.942 | 78 | 444 | ||
4 | A' | 3053 | 2878 | 0.943 | 78 | 445 | ||
5 | A' | 1515 | 1472 | 0.972 | 78 | 446 | ||
6 | A' | 1509 | 1454 | 0.964 | 78 | 447 | ||
7 | A' | 1447 | 1390 | 0.960 | 78 | 448 | ||
8 | A' | 1322 | 1270 | 0.961 | 78 | 449 | ||
9 | A' | 1210 | 1163 | 0.961 | 78 | 450 | ||
10 | A' | 1098 | 1065 | 0.970 | 78 | 451 | ||
11 | A' | 914 | 888 | 0.971 | 78 | 452 | ||
12 | A' | 648 | 633 | 0.977 | 78 | 453 | ||
13 | A' | 425 | 418 | 0.983 | 78 | 454 | ||
14 | A' | 342 | 336 | 0.983 | 78 | 455 | ||
15 | A' | 288 | 253 | 0.877 | 78 | 456 | ||
16 | A" | 3150 | 2997 | 0.951 | 78 | 457 | ||
17 | A" | 3128 | 2985 | 0.954 | 78 | 458 | ||
18 | A" | 3048 | 2947 | 0.967 | 78 | 459 | ||
19 | A" | 1495 | 1472 | 0.985 | 78 | 460 | ||
20 | A" | 1494 | 1454 | 0.974 | 78 | 461 | ||
21 | A" | 1429 | 1377 | 0.964 | 78 | 462 | ||
22 | A" | 1370 | 1334 | 0.974 | 78 | 463 | ||
23 | A" | 1164 | 1123 | 0.965 | 78 | 464 | ||
24 | A" | 967 | 972 | 1.005 | 78 | 465 | ||
25 | A" | 953 | 936 | 0.983 | 78 | 466 | ||
26 | A" | 326 | 317 | 0.972 | 78 | 467 | ||
27 | A" | 245 | 276 | 1.127 | 78 | 468 | ||
C4H8 | cyclobutane | 1 | A1 | 3117 | 2951 | 0.947 | 79 | 469 |
2 | A1 | 3072 | 2862 | 0.932 | 79 | 470 | ||
3 | A1 | 1539 | 1468 | 0.954 | 79 | 471 | ||
4 | A1 | 1197 | 1153 | 0.963 | 79 | 472 | ||
5 | A1 | 1027 | 1004 | 0.978 | 79 | 473 | ||
6 | A1 | 266 | 199 | 0.749 | 79 | 474 | ||
7 | A2 | 1256 | 1260 | 1.003 | 79 | 475 | ||
8 | A2 | 959 | 941 | 0.981 | 79 | 476 | ||
9 | B1 | 1271 | 1231 | 0.969 | 79 | 477 | ||
10 | B1 | 1145 | 1142 | 0.997 | 79 | 478 | ||
11 | B1 | 937 | 928 | 0.990 | 79 | 479 | ||
12 | B2 | 3144 | 2973 | 0.945 | 79 | 480 | ||
13 | B2 | 3066 | 2934 | 0.957 | 79 | 481 | ||
14 | B2 | 1508 | 1440 | 0.955 | 79 | 482 | ||
15 | B2 | 930 | 883 | 0.949 | 79 | 483 | ||
16 | B2 | 628 | 625 | 0.995 | 79 | 484 | ||
17 | E | 3129 | 2959 | 0.946 | 79 | 485 | ||
18 | E | 3068 | 2862 | 0.933 | 79 | 486 | ||
19 | E | 1502 | 1441 | 0.960 | 79 | 487 | ||
20 | E | 1304 | 1252 | 0.960 | 79 | 488 | ||
21 | E | 1253 | 1217 | 0.971 | 79 | 489 | ||
22 | E | 918 | 893 | 0.973 | 79 | 490 | ||
23 | E | 766 | 746 | 0.973 | 79 | 491 | ||
CH3CH2CH2CN | Butanenitrile | 1 | A' | 3136 | 2977 | 0.949 | 80 | 492 |
2 | A' | 3071 | 2895 | 0.943 | 80 | 493 | ||
3 | A' | 3062 | 2888 | 0.943 | 80 | 494 | ||
4 | A' | 3047 | 2883 | 0.946 | 80 | 495 | ||
5 | A' | 2190 | 2263 | 1.033 | 80 | 496 | ||
6 | A' | 1521 | 1472 | 0.968 | 80 | 497 | ||
7 | A' | 1506 | 1457 | 0.967 | 80 | 498 | ||
8 | A' | 1488 | 1438 | 0.966 | 80 | 499 | ||
9 | A' | 1436 | 1393 | 0.970 | 80 | 500 | ||
10 | A' | 1413 | 1346 | 0.953 | 80 | 501 | ||
11 | A' | 1316 | 1334 | 1.014 | 80 | 502 | ||
12 | A' | 1127 | 1100 | 0.976 | 80 | 503 | ||
13 | A' | 1064 | 1053 | 0.990 | 80 | 504 | ||
14 | A' | 955 | 920 | 0.964 | 80 | 505 | ||
15 | A' | 883 | 842 | 0.953 | 80 | 506 | ||
16 | A' | 512 | 551 | 1.077 | 80 | 507 | ||
17 | A' | 340 | 358 | 1.052 | 80 | 508 | ||
18 | A' | 157 | 80 | 509 | ||||
19 | A" | 3133 | 2986 | 0.953 | 80 | 510 | ||
20 | A" | 3116 | 2964 | 0.951 | 80 | 511 | ||
21 | A" | 3100 | 2950 | 0.952 | 80 | 512 | ||
22 | A" | 1514 | 1469 | 0.970 | 80 | 513 | ||
23 | A" | 1335 | 1267 | 0.949 | 80 | 514 | ||
24 | A" | 1271 | 1234 | 0.971 | 80 | 515 | ||
25 | A" | 1137 | 1083 | 0.952 | 80 | 516 | ||
26 | A" | 885 | 871 | 0.984 | 80 | 517 | ||
27 | A" | 750 | 764 | 1.019 | 80 | 518 | ||
28 | A" | 353 | 370 | 1.048 | 80 | 519 | ||
29 | A" | 231 | 80 | 520 | ||||
30 | A" | 91 | 80 | 521 |
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300 | ![]() |
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250 | ![]() |
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200 | ![]() |
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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 |