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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 | ||
0.960 ± 0.021 | 81 | 551 | cccbdb |
Formula | Name | Mode | Symmetry | Frequency | Count | |||
---|---|---|---|---|---|---|---|---|
Theory | Experiment | ratio | molecules | vibrations | ||||
H2 | Hydrogen diatomic | 1 | Σg | 4416 | 4161 | 0.942 | 1 | 1 |
LiH | Lithium Hydride | 1 | Σ | 1402 | 1360 | 0.970 | 2 | 2 |
Li2 | Lithium diatomic | 1 | Σg | 339 | 346 | 1.022 | 3 | 3 |
NaH | sodium hydride | 1 | Σ | 1164 | 1133 | 0.974 | 4 | 4 |
Na2 | Sodium diatomic | 1 | Σg | 158 | 158 | 0.996 | 5 | 5 |
BeH | beryllium monohydride | 1 | Σ | 2041 | 1987 | 0.973 | 6 | 6 |
BH | Boron monohydride | 1 | Σ | 2318 | 2269 | 0.979 | 7 | 7 |
C2 | Carbon diatomic | 1 | Σg | 1901 | 1827 | 0.962 | 8 | 8 |
SiH | Silylidyne | 1 | Σ | 2021 | 1971 | 0.975 | 9 | 9 |
CN | Cyano radical | 1 | Σ | 2185 | 2042 | 0.935 | 10 | 10 |
N2 | Nitrogen diatomic | 1 | Σg | 2485 | 2330 | 0.938 | 11 | 11 |
1 | Σg | 1883 | 1733 | 0.920 | 11 | 12 | ||
P2 | Phosphorus diatomic | 1 | Σg | 820 | 775 | 0.945 | 12 | 13 |
OH | Hydroxyl radical | 1 | Σ | 3767 | 3570 | 0.948 | 13 | 14 |
LiO | lithium oxide | 1 | Σ | 839 | 799 | 0.952 | 14 | 15 |
BeO | beryllium oxide | 1 | Σ | 1560 | 1435 | 0.920 | 15 | 16 |
CO | Carbon monoxide | 1 | Σ | 2246 | 2143 | 0.954 | 16 | 17 |
1 | Σ | 1847 | 16 | 18 | ||||
NaO | sodium monoxide | 1 | Σ | 499 | 17 | 19 | ||
HS | Mercapto radical | 1 | Σ | 2712 | 2599 | 0.958 | 18 | 20 |
SO | Sulfur monoxide | 1 | Σ | 1151 | 1138 | 0.989 | 19 | 21 |
1 | Σ | 1150 | 1054 | 0.917 | 19 | 22 | ||
HF | Hydrogen fluoride | 1 | Σ | 4176 | 3961 | 0.949 | 20 | 23 |
LiF | lithium fluoride | 1 | Σ | 961 | 896 | 0.932 | 21 | 24 |
F2 | Fluorine diatomic | 1 | Σg | 1021 | 894 | 0.875 | 22 | 25 |
NaF | sodium fluoride | 1 | Σ | 566 | 529 | 0.934 | 23 | 26 |
SiF | silicon monofluoride | 1 | Σ | 840 | 848 | 1.009 | 24 | 27 |
SF | Monosulfur monofluoride | 1 | Σ | 810 | 829 | 1.023 | 25 | 28 |
HCl | Hydrogen chloride | 1 | Σ | 2989 | 2886 | 0.965 | 26 | 29 |
LiCl | lithium chloride | 1 | Σ | 640 | 634 | 0.990 | 27 | 30 |
NaCl | Sodium Chloride | 1 | Σ | 355 | 361 | 1.018 | 28 | 31 |
AlCl | Aluminum monochloride | 1 | Σ | 463 | 478 | 1.033 | 29 | 32 |
SCl | sulfur monochloride | 1 | Σ | 556 | 577 | 1.038 | 30 | 33 |
Cl2 | Chlorine diatomic | 1 | Σg | 539 | 554 | 1.028 | 31 | 34 |
BeH2 | beryllium dihydride | 2 | Σu | 2243 | 2159 | 0.963 | 32 | 35 |
3 | Πu | 725 | 698 | 0.962 | 32 | 36 | ||
MgH2 | magnesium dihydride | 2 | Σu | 1626 | 1572 | 0.967 | 33 | 37 |
3 | Πu | 457 | 440 | 0.962 | 33 | 38 | ||
SiH2 | silicon dihydride | 1 | A1 | 2049 | 1996 | 0.974 | 34 | 39 |
2 | A1 | 1016 | 999 | 0.984 | 34 | 40 | ||
3 | B2 | 2051 | 1993 | 0.971 | 34 | 41 | ||
HCN | Hydrogen cyanide | 1 | Σ | 3474 | 3312 | 0.953 | 35 | 42 |
2 | Σ | 2222 | 2089 | 0.940 | 35 | 43 | ||
3 | Π | 792 | 712 | 0.899 | 35 | 44 | ||
H2O | Water | 1 | A1 | 3868 | 3657 | 0.945 | 36 | 45 |
2 | A1 | 1643 | 1595 | 0.971 | 36 | 46 | ||
3 | B2 | 3969 | 3756 | 0.946 | 36 | 47 | ||
HO2 | Hydroperoxy radical | 1 | A' | 3661 | 3436 | 0.939 | 37 | 48 |
2 | A' | 1455 | 1392 | 0.956 | 37 | 49 | ||
3 | A' | 1217 | 1098 | 0.902 | 37 | 50 | ||
CO2 | Carbon dioxide | 1 | Σg | 1399 | 1333 | 0.953 | 38 | 51 |
2 | Σu | 2482 | 2349 | 0.946 | 38 | 52 | ||
3 | Πu | 677 | 667 | 0.985 | 38 | 53 | ||
N2O | Nitrous oxide | 1 | Σ | 2422 | 2224 | 0.918 | 39 | 54 |
2 | Σ | 1384 | 1285 | 0.928 | 39 | 55 | ||
3 | Π | 628 | 589 | 0.938 | 39 | 56 | ||
H2S | Hydrogen sulfide | 1 | A1 | 2716 | 2615 | 0.963 | 40 | 57 |
2 | A1 | 1202 | 1183 | 0.984 | 40 | 58 | ||
3 | B2 | 2733 | 2626 | 0.961 | 40 | 59 | ||
SO2 | Sulfur dioxide | 1 | A1 | 1177 | 1151 | 0.978 | 41 | 60 |
2 | A1 | 520 | 518 | 0.996 | 41 | 61 | ||
3 | B2 | 1369 | 1362 | 0.994 | 41 | 62 | ||
BH3 | boron trihydride | 2 | A2" | 1145 | 1148 | 1.002 | 42 | 63 |
3 | E' | 2687 | 2602 | 0.968 | 42 | 64 | ||
4 | E' | 1186 | 1197 | 1.009 | 42 | 65 | ||
AlH3 | aluminum trihydride | 1 | A1' | 1931 | 1900 | 0.984 | 43 | 66 |
2 | A2" | 707 | 698 | 0.987 | 43 | 67 | ||
3 | E' | 1942 | 1883 | 0.970 | 43 | 68 | ||
4 | E' | 789 | 783 | 0.993 | 43 | 69 | ||
C2H2 | Acetylene | 1 | Σg | 3540 | 3374 | 0.953 | 44 | 70 |
2 | Σg | 2082 | 1974 | 0.948 | 44 | 71 | ||
3 | Σu | 3435 | 3289 | 0.957 | 44 | 72 | ||
4 | Πg | 662 | 612 | 0.925 | 44 | 73 | ||
5 | Πu | 780 | 730 | 0.936 | 44 | 74 | ||
SiH3 | Silyl radical | 1 | A1 | 2208 | 2136 | 0.967 | 45 | 75 |
2 | A1 | 739 | 728 | 0.985 | 45 | 76 | ||
3 | E | 2248 | 2185 | 0.972 | 45 | 77 | ||
4 | E | 928 | 922 | 0.993 | 45 | 78 | ||
NH3 | Ammonia | 1 | A1 | 3501 | 3337 | 0.953 | 46 | 79 |
2 | A1 | 1073 | 950 | 0.885 | 46 | 80 | ||
3 | E | 3630 | 3444 | 0.949 | 46 | 81 | ||
4 | E | 1682 | 1627 | 0.967 | 46 | 82 | ||
C2N2 | Cyanogen | 1 | Σg | 2473 | 2330 | 0.942 | 47 | 83 |
2 | Σg | 897 | 846 | 0.943 | 47 | 84 | ||
3 | Σu | 2292 | 2158 | 0.942 | 47 | 85 | ||
4 | Πg | 578 | 503 | 0.871 | 47 | 86 | ||
5 | Πu | 260 | 234 | 0.899 | 47 | 87 | ||
H2CO | Formaldehyde | 1 | A1 | 2895 | 2782 | 0.961 | 48 | 88 |
2 | A1 | 1859 | 1746 | 0.939 | 48 | 89 | ||
3 | A1 | 1541 | 1500 | 0.974 | 48 | 90 | ||
4 | B1 | 1208 | 1167 | 0.966 | 48 | 91 | ||
5 | B2 | 2950 | 2843 | 0.964 | 48 | 92 | ||
6 | B2 | 1273 | 1249 | 0.981 | 48 | 93 | ||
H2O2 | Hydrogen peroxide | 1 | A | 3837 | 3599 | 0.938 | 49 | 94 |
2 | A | 1479 | 1402 | 0.948 | 49 | 95 | ||
3 | A | 991 | 877 | 0.885 | 49 | 96 | ||
4 | A | 372 | 371 | 0.996 | 49 | 97 | ||
5 | B | 3836 | 3608 | 0.941 | 49 | 98 | ||
6 | B | 1334 | 1266 | 0.949 | 49 | 99 | ||
H2CS | Thioformaldehyde | 1 | A1 | 3083 | 2971 | 0.964 | 50 | 100 |
2 | A1 | 1498 | 1456 | 0.971 | 50 | 101 | ||
3 | A1 | 1112 | 1059 | 0.953 | 50 | 102 | ||
4 | B1 | 1037 | 990 | 0.955 | 50 | 103 | ||
5 | B2 | 3174 | 3025 | 0.953 | 50 | 104 | ||
6 | B2 | 1016 | 991 | 0.976 | 50 | 105 | ||
H2S2 | Disulfane | 1 | A | 2662 | 2556 | 0.960 | 51 | 106 |
2 | A | 891 | 882 | 0.990 | 51 | 107 | ||
3 | A | 504 | 515 | 1.020 | 51 | 108 | ||
4 | A | 433 | 417 | 0.965 | 51 | 109 | ||
5 | B | 2663 | 2559 | 0.961 | 51 | 110 | ||
6 | B | 886 | 878 | 0.990 | 51 | 111 | ||
BF3 | Borane, trifluoro- | 1 | A1' | 883 | 888 | 1.005 | 52 | 112 |
2 | A2" | 688 | 691 | 1.004 | 52 | 113 | ||
3 | E' | 1460 | 1449 | 0.993 | 52 | 114 | ||
4 | E' | 476 | 480 | 1.008 | 52 | 115 | ||
AlF3 | Aluminum trifluoride | 1 | A1' | 693 | 690 | 0.996 | 53 | 116 |
2 | A2" | 289 | 297 | 1.029 | 53 | 117 | ||
3 | E' | 973 | 935 | 0.961 | 53 | 118 | ||
4 | E' | 241 | 263 | 1.092 | 53 | 119 | ||
ClF3 | Chlorine trifluoride | 1 | A1 | 720 | 752 | 1.045 | 54 | 120 |
2 | A1 | 520 | 529 | 1.018 | 54 | 121 | ||
3 | A1 | 303 | 328 | 1.081 | 54 | 122 | ||
4 | B1 | 317 | 328 | 1.034 | 54 | 123 | ||
5 | B2 | 720 | 702 | 0.975 | 54 | 124 | ||
6 | B2 | 400 | 442 | 1.106 | 54 | 125 | ||
CH4 | Methane | 1 | A1 | 3045 | 2917 | 0.958 | 55 | 126 |
2 | E | 1557 | 1534 | 0.985 | 55 | 127 | ||
3 | T2 | 3168 | 3019 | 0.953 | 55 | 128 | ||
4 | T2 | 1331 | 1306 | 0.981 | 55 | 129 | ||
SiH4 | Silane | 1 | A1 | 2239 | 2187 | 0.977 | 56 | 130 |
2 | E | 973 | 975 | 1.002 | 56 | 131 | ||
3 | T2 | 2250 | 2191 | 0.974 | 56 | 132 | ||
4 | T2 | 908 | 914 | 1.006 | 56 | 133 | ||
CH3F | Methyl fluoride | 1 | A1 | 3041 | 2930 | 0.963 | 57 | 134 |
2 | A1 | 1497 | 1464 | 0.978 | 57 | 135 | ||
3 | A1 | 1092 | 1049 | 0.961 | 57 | 136 | ||
4 | E | 3128 | 3006 | 0.961 | 57 | 137 | ||
5 | E | 1484 | 1467 | 0.989 | 57 | 138 | ||
6 | E | 1196 | 1182 | 0.988 | 57 | 139 | ||
SiH2Cl2 | dichlorosilane | 1 | A1 | 2277 | 2224 | 0.977 | 58 | 140 |
2 | A1 | 950 | 954 | 1.004 | 58 | 141 | ||
3 | A1 | 521 | 527 | 1.012 | 58 | 142 | ||
4 | A1 | 191 | 188 | 0.986 | 58 | 143 | ||
5 | A2 | 717 | 710 | 0.990 | 58 | 144 | ||
6 | B1 | 2294 | 2237 | 0.975 | 58 | 145 | ||
7 | B1 | 595 | 602 | 1.012 | 58 | 146 | ||
8 | B2 | 881 | 876 | 0.994 | 58 | 147 | ||
9 | B2 | 580 | 590 | 1.018 | 58 | 148 | ||
C2H4 | Ethylene | 1 | Ag | 3160 | 3026 | 0.958 | 59 | 149 |
2 | Ag | 1705 | 1623 | 0.952 | 59 | 150 | ||
3 | Ag | 1381 | 1342 | 0.972 | 59 | 151 | ||
4 | Au | 1071 | 1023 | 0.955 | 59 | 152 | ||
5 | B1u | 3143 | 2989 | 0.951 | 59 | 153 | ||
6 | B1u | 1464 | 1444 | 0.986 | 59 | 154 | ||
7 | B2g | 976 | 940 | 0.962 | 59 | 155 | ||
8 | B2u | 3249 | 3105 | 0.956 | 59 | 156 | ||
9 | B2u | 828 | 826 | 0.997 | 59 | 157 | ||
10 | B3g | 3221 | 3086 | 0.958 | 59 | 158 | ||
11 | B3g | 1234 | 1217 | 0.986 | 59 | 159 | ||
12 | B3u | 977 | 949 | 0.972 | 59 | 160 | ||
C4H2 | Diacetylene | 6 | Πg | 678 | 627 | 0.925 | 60 | 161 |
7 | Πg | 534 | 482 | 0.903 | 60 | 162 | ||
8 | Πu | 678 | 630 | 0.930 | 60 | 163 | ||
9 | Πu | 236 | 231 | 0.979 | 60 | 164 | ||
CH3OH | Methyl alcohol | 1 | A' | 3898 | 3681 | 0.944 | 61 | 165 |
2 | A' | 3130 | 3000 | 0.958 | 61 | 166 | ||
3 | A' | 2996 | 2844 | 0.949 | 61 | 167 | ||
4 | A' | 1508 | 1477 | 0.979 | 61 | 168 | ||
5 | A' | 1488 | 1455 | 0.978 | 61 | 169 | ||
6 | A' | 1384 | 1345 | 0.972 | 61 | 170 | ||
7 | A' | 1108 | 1060 | 0.957 | 61 | 171 | ||
8 | A' | 1075 | 1033 | 0.961 | 61 | 172 | ||
9 | A" | 3045 | 2960 | 0.972 | 61 | 173 | ||
10 | A" | 1490 | 1477 | 0.991 | 61 | 174 | ||
11 | A" | 1174 | 1165 | 0.992 | 61 | 175 | ||
12 | A" | 333 | 200 | 0.600 | 61 | 176 | ||
CHONH2 | formamide | 1 | A' | 3764 | 3564 | 0.947 | 62 | 177 |
2 | A' | 3621 | 3439 | 0.950 | 62 | 178 | ||
3 | A' | 2949 | 2854 | 0.968 | 62 | 179 | ||
4 | A' | 1852 | 1754 | 0.947 | 62 | 180 | ||
5 | A' | 1625 | 1577 | 0.971 | 62 | 181 | ||
6 | A' | 1426 | 1390 | 0.975 | 62 | 182 | ||
7 | A' | 1286 | 1258 | 0.978 | 62 | 183 | ||
8 | A' | 1065 | 1046 | 0.982 | 62 | 184 | ||
9 | A' | 568 | 581 | 1.022 | 62 | 185 | ||
10 | A" | 1056 | 1021 | 0.967 | 62 | 186 | ||
11 | A" | 657 | 603 | 0.917 | 62 | 187 | ||
12 | A" | 233 | 289 | 1.238 | 62 | 188 | ||
CH3SH | Methanethiol | 1 | A' | 3167 | 3000 | 0.947 | 63 | 189 |
2 | A' | 3072 | 2931 | 0.954 | 63 | 190 | ||
3 | A' | 2706 | 2597 | 0.960 | 63 | 191 | ||
4 | A' | 1482 | 1475 | 0.995 | 63 | 192 | ||
5 | A' | 1370 | 1335 | 0.974 | 63 | 193 | ||
6 | A' | 1104 | 1074 | 0.973 | 63 | 194 | ||
7 | A' | 807 | 803 | 0.995 | 63 | 195 | ||
8 | A' | 724 | 708 | 0.978 | 63 | 196 | ||
9 | A" | 3165 | 3000 | 0.948 | 63 | 197 | ||
10 | A" | 1472 | 1430 | 0.972 | 63 | 198 | ||
11 | A" | 985 | 976 | 0.991 | 63 | 199 | ||
B2Cl4 | Diboron tetrachloride | 1 | A1 | 1147 | 1122 | 0.979 | 64 | 200 |
2 | A1 | 409 | 401 | 0.980 | 64 | 201 | ||
3 | A1 | 174 | 176 | 1.014 | 64 | 202 | ||
5 | B2 | 739 | 728 | 0.985 | 64 | 203 | ||
6 | B2 | 295 | 289 | 0.979 | 64 | 204 | ||
7 | E | 931 | 917 | 0.985 | 64 | 205 | ||
8 | E | 493 | 512 | 1.038 | 64 | 206 | ||
9 | E | 96 | 104 | 1.084 | 64 | 207 | ||
CH3NH2 | methyl amine | 1 | A' | 3534 | 3361 | 0.951 | 65 | 208 |
2 | A' | 3077 | 2961 | 0.962 | 65 | 209 | ||
3 | A' | 2973 | 2820 | 0.949 | 65 | 210 | ||
4 | A' | 1671 | 1623 | 0.971 | 65 | 211 | ||
5 | A' | 1494 | 1473 | 0.986 | 65 | 212 | ||
6 | A' | 1458 | 1430 | 0.981 | 65 | 213 | ||
7 | A' | 1174 | 1130 | 0.963 | 65 | 214 | ||
8 | A' | 1089 | 1044 | 0.959 | 65 | 215 | ||
9 | A' | 852 | 780 | 0.915 | 65 | 216 | ||
10 | A" | 3614 | 3427 | 0.948 | 65 | 217 | ||
11 | A" | 3117 | 2985 | 0.958 | 65 | 218 | ||
12 | A" | 1517 | 1485 | 0.979 | 65 | 219 | ||
13 | A" | 1354 | 1335 | 0.986 | 65 | 220 | ||
14 | A" | 981 | 65 | 221 | ||||
15 | A" | 320 | 268 | 0.837 | 65 | 222 | ||
CH2N4 | 1H-Tetrazole | 1 | A' | 3688 | 3447 | 0.935 | 66 | 223 |
2 | A' | 3301 | 3102 | 0.940 | 66 | 224 | ||
3 | A' | 1537 | 1441 | 0.938 | 66 | 225 | ||
4 | A' | 1484 | 1384 | 0.933 | 66 | 226 | ||
5 | A' | 1337 | 1259 | 0.942 | 66 | 227 | ||
6 | A' | 1289 | 1159 | 0.899 | 66 | 228 | ||
7 | A' | 1162 | 1084 | 0.933 | 66 | 229 | ||
8 | A' | 1101 | 1015 | 0.922 | 66 | 230 | ||
9 | A' | 1086 | 1002 | 0.923 | 66 | 231 | ||
10 | A' | 1030 | 969 | 0.940 | 66 | 232 | ||
11 | A' | 994 | 925 | 0.930 | 66 | 233 | ||
12 | A" | 875 | 906 | 1.035 | 66 | 234 | ||
13 | A" | 755 | 663 | 0.878 | 66 | 235 | ||
14 | A" | 707 | 658 | 0.931 | 66 | 236 | ||
15 | A" | 627 | 578 | 0.923 | 66 | 237 | ||
C2H6 | Ethane | 1 | A1g | 3047 | 2954 | 0.969 | 67 | 238 |
2 | A1g | 1424 | 1388 | 0.975 | 67 | 239 | ||
3 | A1g | 1025 | 995 | 0.971 | 67 | 240 | ||
4 | A1u | 312 | 289 | 0.927 | 67 | 241 | ||
5 | A2u | 3047 | 2896 | 0.950 | 67 | 242 | ||
6 | A2u | 1400 | 1379 | 0.985 | 67 | 243 | ||
7 | Eg | 3105 | 2969 | 0.956 | 67 | 244 | ||
8 | Eg | 1501 | 1468 | 0.978 | 67 | 245 | ||
9 | Eg | 1216 | 1190 | 0.979 | 67 | 246 | ||
10 | Eu | 3130 | 2985 | 0.954 | 67 | 247 | ||
11 | Eu | 1502 | 1469 | 0.978 | 67 | 248 | ||
12 | Eu | 825 | 822 | 0.997 | 67 | 249 | ||
C3H5 | Allyl radical | 1 | A1 | 3262 | 3114 | 0.955 | 68 | 250 |
2 | A1 | 3163 | 3048 | 0.964 | 68 | 251 | ||
4 | A1 | 1515 | 1488 | 0.982 | 68 | 252 | ||
5 | A1 | 1274 | 1245 | 0.977 | 68 | 253 | ||
6 | A1 | 1040 | 1066 | 1.025 | 68 | 254 | ||
7 | A1 | 424 | 427 | 1.006 | 68 | 255 | ||
9 | A2 | 555 | 549 | 0.989 | 68 | 256 | ||
10 | B1 | 1012 | 968 | 0.956 | 68 | 257 | ||
11 | B1 | 811 | 802 | 0.988 | 68 | 258 | ||
12 | B1 | 531 | 518 | 0.976 | 68 | 259 | ||
13 | B2 | 3260 | 3105 | 0.953 | 68 | 260 | ||
14 | B2 | 3156 | 3016 | 0.956 | 68 | 261 | ||
15 | B2 | 1514 | 1463 | 0.966 | 68 | 262 | ||
16 | B2 | 1417 | 1389 | 0.980 | 68 | 263 | ||
17 | B2 | 1212 | 1182 | 0.975 | 68 | 264 | ||
C3H3NO | Oxazole | 1 | A' | 3318 | 3170 | 0.955 | 69 | 265 |
2 | A' | 3291 | 3144 | 0.955 | 69 | 266 | ||
3 | A' | 3279 | 3141 | 0.958 | 69 | 267 | ||
4 | A' | 1604 | 1537 | 0.958 | 69 | 268 | ||
5 | A' | 1554 | 1504 | 0.968 | 69 | 269 | ||
6 | A' | 1377 | 1324 | 0.962 | 69 | 270 | ||
7 | A' | 1274 | 1252 | 0.983 | 69 | 271 | ||
8 | A' | 1185 | 1139 | 0.961 | 69 | 272 | ||
9 | A' | 1153 | 1086 | 0.942 | 69 | 273 | ||
10 | A' | 1115 | 1078 | 0.967 | 69 | 274 | ||
11 | A' | 1093 | 1046 | 0.957 | 69 | 275 | ||
12 | A' | 939 | 899 | 0.957 | 69 | 276 | ||
13 | A' | 924 | 854 | 0.925 | 69 | 277 | ||
14 | A" | 891 | 907 | 1.018 | 69 | 278 | ||
15 | A" | 855 | 830 | 0.971 | 69 | 279 | ||
16 | A" | 776 | 750 | 0.966 | 69 | 280 | ||
17 | A" | 673 | 647 | 0.961 | 69 | 281 | ||
18 | A" | 636 | 607 | 0.955 | 69 | 282 | ||
C3H6 | Cyclopropane | 1 | A1' | 3153 | 3038 | 0.963 | 70 | 283 |
2 | A1' | 1523 | 1479 | 0.971 | 70 | 284 | ||
3 | A1' | 1240 | 1188 | 0.958 | 70 | 285 | ||
4 | A1" | 1153 | 1126 | 0.977 | 70 | 286 | ||
5 | A2' | 1083 | 1070 | 0.988 | 70 | 287 | ||
6 | A2" | 3246 | 3103 | 0.956 | 70 | 288 | ||
7 | A2" | 859 | 854 | 0.995 | 70 | 289 | ||
8 | E' | 3144 | 3025 | 0.962 | 70 | 290 | ||
9 | E' | 1466 | 1438 | 0.981 | 70 | 291 | ||
10 | E' | 1054 | 1029 | 0.976 | 70 | 292 | ||
11 | E' | 915 | 866 | 0.946 | 70 | 293 | ||
12 | E" | 3224 | 3082 | 0.956 | 70 | 294 | ||
13 | E" | 1211 | 1188 | 0.981 | 70 | 295 | ||
14 | E" | 742 | 739 | 0.996 | 70 | 296 | ||
CH2CHCH3 | Propene | 1 | A' | 3235 | 3090 | 0.955 | 71 | 297 |
2 | A' | 3151 | 3013 | 0.956 | 71 | 298 | ||
3 | A' | 3142 | 2991 | 0.952 | 71 | 299 | ||
4 | A' | 3123 | 2954 | 0.946 | 71 | 300 | ||
5 | A' | 3035 | 2871 | 0.946 | 71 | 301 | ||
6 | A' | 1732 | 1650 | 0.953 | 71 | 302 | ||
7 | A' | 1489 | 1470 | 0.988 | 71 | 303 | ||
8 | A' | 1444 | 1420 | 0.983 | 71 | 304 | ||
9 | A' | 1400 | 1378 | 0.984 | 71 | 305 | ||
10 | A' | 1324 | 1297 | 0.979 | 71 | 306 | ||
11 | A' | 1192 | 1171 | 0.983 | 71 | 307 | ||
12 | A' | 943 | 963 | 1.021 | 71 | 308 | ||
13 | A' | 939 | 920 | 0.980 | 71 | 309 | ||
14 | A' | 424 | 428 | 1.008 | 71 | 310 | ||
15 | A" | 3092 | 2954 | 0.955 | 71 | 311 | ||
16 | A" | 1475 | 1443 | 0.979 | 71 | 312 | ||
17 | A" | 1068 | 1045 | 0.979 | 71 | 313 | ||
18 | A" | 1032 | 991 | 0.960 | 71 | 314 | ||
19 | A" | 943 | 912 | 0.967 | 71 | 315 | ||
20 | A" | 593 | 578 | 0.974 | 71 | 316 | ||
21 | A" | 209 | 174 | 0.834 | 71 | 317 | ||
C3H4N2 | 1H-Imidazole | 1 | A' | 3695 | 3517 | 0.952 | 72 | 318 |
2 | A' | 3295 | 3143 | 0.954 | 72 | 319 | ||
3 | A' | 3264 | 3123 | 0.957 | 72 | 320 | ||
4 | A' | 3261 | 3110 | 0.954 | 72 | 321 | ||
5 | A' | 1579 | 1448 | 0.917 | 72 | 322 | ||
6 | A' | 1525 | 1404 | 0.921 | 72 | 323 | ||
7 | A' | 1463 | 1328 | 0.908 | 72 | 324 | ||
8 | A' | 1391 | 1265 | 0.910 | 72 | 325 | ||
9 | A' | 1285 | 1188 | 0.925 | 72 | 326 | ||
10 | A' | 1194 | 1098 | 0.920 | 72 | 327 | ||
11 | A' | 1157 | 1062 | 0.918 | 72 | 328 | ||
12 | A' | 1108 | 1013 | 0.914 | 72 | 329 | ||
13 | A' | 1087 | 988 | 0.909 | 72 | 330 | ||
14 | A' | 951 | 923 | 0.971 | 72 | 331 | ||
15 | A' | 911 | 898 | 0.986 | 72 | 332 | ||
16 | A" | 880 | 831 | 0.944 | 72 | 333 | ||
17 | A" | 827 | 758 | 0.916 | 72 | 334 | ||
18 | A" | 739 | 674 | 0.912 | 72 | 335 | ||
19 | A" | 690 | 663 | 0.961 | 72 | 336 | ||
20 | A" | 654 | 621 | 0.949 | 72 | 337 | ||
21 | A" | 550 | 539 | 0.980 | 72 | 338 | ||
CHCCH2CH3 | 1-Butyne | 1 | A' | 3494 | 3332 | 0.954 | 73 | 339 |
2 | A' | 3137 | 2988 | 0.953 | 73 | 340 | ||
3 | A' | 3058 | 73 | 341 | ||||
4 | A' | 3048 | 73 | 342 | ||||
5 | A' | 2239 | 2116 | 0.945 | 73 | 343 | ||
6 | A' | 1501 | 1470 | 0.979 | 73 | 344 | ||
7 | A' | 1471 | 1446 | 0.983 | 73 | 345 | ||
8 | A' | 1408 | 1385 | 0.984 | 73 | 346 | ||
9 | A' | 1349 | 1322 | 0.980 | 73 | 347 | ||
10 | A' | 1093 | 1070 | 0.979 | 73 | 348 | ||
11 | A' | 1043 | 1008 | 0.967 | 73 | 349 | ||
12 | A' | 861 | 840 | 0.975 | 73 | 350 | ||
13 | A' | 685 | 634 | 0.926 | 73 | 351 | ||
14 | A' | 524 | 509 | 0.971 | 73 | 352 | ||
15 | A' | 202 | 197 | 0.973 | 73 | 353 | ||
16 | A" | 3144 | 2988 | 0.951 | 73 | 354 | ||
17 | A" | 3081 | 2939 | 0.954 | 73 | 355 | ||
18 | A" | 1492 | 1462 | 0.980 | 73 | 356 | ||
19 | A" | 1288 | 1261 | 0.979 | 73 | 357 | ||
20 | A" | 1105 | 1090 | 0.987 | 73 | 358 | ||
21 | A" | 787 | 782 | 0.993 | 73 | 359 | ||
22 | A" | 677 | 630 | 0.931 | 73 | 360 | ||
23 | A" | 365 | 344 | 0.940 | 73 | 361 | ||
24 | A" | 222 | 213 | 0.959 | 73 | 362 | ||
C4H6 | Bicyclo[1.1.0]butane | 1 | A1 | 3265 | 3131 | 0.959 | 74 | 363 |
2 | A1 | 3182 | 3044 | 0.956 | 74 | 364 | ||
3 | A1 | 3071 | 2935 | 0.956 | 74 | 365 | ||
4 | A1 | 1532 | 1501 | 0.980 | 74 | 366 | ||
5 | A1 | 1320 | 1266 | 0.959 | 74 | 367 | ||
6 | A1 | 1114 | 1081 | 0.970 | 74 | 368 | ||
7 | A1 | 904 | 839 | 0.928 | 74 | 369 | ||
8 | A1 | 701 | 657 | 0.938 | 74 | 370 | ||
9 | A1 | 430 | 423 | 0.983 | 74 | 371 | ||
10 | A2 | 1179 | 1172 | 0.994 | 74 | 372 | ||
11 | A2 | 1079 | 1063 | 0.985 | 74 | 373 | ||
12 | A2 | 937 | 909 | 0.970 | 74 | 374 | ||
13 | A2 | 869 | 838 | 0.964 | 74 | 375 | ||
14 | B1 | 3251 | 3120 | 0.960 | 74 | 376 | ||
15 | B1 | 1180 | 1110 | 0.941 | 74 | 377 | ||
16 | B1 | 1133 | 1092 | 0.964 | 74 | 378 | ||
17 | B1 | 1006 | 980 | 0.974 | 74 | 379 | ||
18 | B1 | 773 | 737 | 0.953 | 74 | 380 | ||
19 | B2 | 3185 | 3044 | 0.956 | 74 | 381 | ||
20 | B2 | 3075 | 2969 | 0.965 | 74 | 382 | ||
21 | B2 | 1486 | 1485 | 0.999 | 74 | 383 | ||
22 | B2 | 1333 | 1261 | 0.947 | 74 | 384 | ||
23 | B2 | 1109 | 1081 | 0.974 | 74 | 385 | ||
24 | B2 | 951 | 935 | 0.984 | 74 | 386 | ||
C3H6O | 2-Propen-1-ol | 1 | A | 3896 | 3675 | 0.943 | 75 | 387 |
2 | A | 3238 | 3102 | 0.958 | 75 | 388 | ||
3 | A | 3167 | 3022 | 0.954 | 75 | 389 | ||
4 | A | 3147 | 2995 | 0.952 | 75 | 390 | ||
5 | A | 3020 | 2934 | 0.972 | 75 | 391 | ||
6 | A | 2977 | 2866 | 0.963 | 75 | 392 | ||
7 | A | 1736 | 1654 | 0.953 | 75 | 393 | ||
8 | A | 1505 | 1453 | 0.965 | 75 | 394 | ||
9 | A | 1473 | 1414 | 0.960 | 75 | 395 | ||
10 | A | 1422 | 1384 | 0.973 | 75 | 396 | ||
11 | A | 1309 | 1320 | 1.008 | 75 | 397 | ||
12 | A | 1284 | 1293 | 1.007 | 75 | 398 | ||
13 | A | 1243 | 1191 | 0.958 | 75 | 399 | ||
14 | A | 1165 | 1132 | 0.971 | 75 | 400 | ||
15 | A | 1096 | 1110 | 1.013 | 75 | 401 | ||
16 | A | 1039 | 1038 | 0.998 | 75 | 402 | ||
17 | A | 970 | 995 | 1.026 | 75 | 403 | ||
18 | A | 955 | 919 | 0.963 | 75 | 404 | ||
19 | A | 924 | 885 | 0.958 | 75 | 405 | ||
20 | A | 658 | 606 | 0.921 | 75 | 406 | ||
22 | A | 328 | 377 | 1.149 | 75 | 407 | ||
23 | A | 250 | 277 | 1.107 | 75 | 408 | ||
24 | A | 119 | 188 | 1.578 | 75 | 409 | ||
C3H6O | Oxetane | 1 | A1 | 3097 | 2959 | 0.955 | 76 | 410 |
2 | A1 | 3041 | 2930 | 0.964 | 76 | 411 | ||
3 | A1 | 1547 | 1473 | 0.952 | 76 | 412 | ||
4 | A1 | 1489 | 1461 | 0.981 | 76 | 413 | ||
5 | A1 | 1393 | 1342 | 0.963 | 76 | 414 | ||
6 | A1 | 1076 | 1134 | 1.054 | 76 | 415 | ||
7 | A1 | 960 | 1018 | 1.061 | 76 | 416 | ||
8 | A1 | 822 | 908 | 1.105 | 76 | 417 | ||
9 | A2 | 3079 | 3000 | 0.974 | 76 | 418 | ||
10 | A2 | 1242 | 1283 | 1.033 | 76 | 419 | ||
11 | A2 | 1173 | 1185 | 1.010 | 76 | 420 | ||
12 | A2 | 845 | 986 | 1.167 | 76 | 421 | ||
13 | B1 | 3155 | 3007 | 0.953 | 76 | 422 | ||
14 | B1 | 3078 | 2940 | 0.955 | 76 | 423 | ||
15 | B1 | 1203 | 1225 | 1.018 | 76 | 424 | ||
16 | B1 | 1158 | 1142 | 0.986 | 76 | 425 | ||
17 | B1 | 771 | 836 | 1.084 | 76 | 426 | ||
18 | B1 | 74 | 90 | 1.220 | 76 | 427 | ||
19 | B2 | 3030 | 2966 | 0.979 | 76 | 428 | ||
20 | B2 | 1517 | 1508 | 0.994 | 76 | 429 | ||
21 | B2 | 1324 | 1458 | 1.101 | 76 | 430 | ||
22 | B2 | 1272 | 1363 | 1.072 | 76 | 431 | ||
23 | B2 | 1075 | 1228 | 1.143 | 76 | 432 | ||
24 | B2 | 970 | 936 | 0.965 | 76 | 433 | ||
CH3OCH2CN | Methoxyacetonitrile | 1 | A | 3162 | 3018 | 0.955 | 77 | 434 |
2 | A | 3121 | 2985 | 0.956 | 77 | 435 | ||
3 | A | 3071 | 2958 | 0.963 | 77 | 436 | ||
4 | A | 3008 | 2945 | 0.979 | 77 | 437 | ||
5 | A | 3005 | 2922 | 0.972 | 77 | 438 | ||
6 | A | 2382 | 2245 | 0.943 | 77 | 439 | ||
7 | A | 1504 | 1472 | 0.978 | 77 | 440 | ||
8 | A | 1486 | 1452 | 0.977 | 77 | 441 | ||
9 | A | 1480 | 1439 | 0.973 | 77 | 442 | ||
10 | A | 1464 | 1431 | 0.977 | 77 | 443 | ||
11 | A | 1389 | 1368 | 0.985 | 77 | 444 | ||
12 | A | 1316 | 1287 | 0.978 | 77 | 445 | ||
13 | A | 1226 | 1199 | 0.978 | 77 | 446 | ||
14 | A | 1183 | 1161 | 0.981 | 77 | 447 | ||
15 | A | 1174 | 1127 | 0.960 | 77 | 448 | ||
16 | A | 1031 | 1016 | 0.986 | 77 | 449 | ||
17 | A | 966 | 925 | 0.957 | 77 | 450 | ||
18 | A | 914 | 890 | 0.973 | 77 | 451 | ||
19 | A | 611 | 586 | 0.959 | 77 | 452 | ||
20 | A | 391 | 404 | 1.034 | 77 | 453 | ||
21 | A | 371 | 347 | 0.936 | 77 | 454 | ||
22 | A | 255 | 243 | 0.951 | 77 | 455 | ||
23 | A | 177 | 170 | 0.962 | 77 | 456 | ||
24 | A | 118 | 113 | 0.959 | 77 | 457 | ||
CH3CHClCH3 | Propane, 2-chloro- | 1 | A' | 3151 | 3005 | 0.954 | 78 | 458 |
2 | A' | 3130 | 2955 | 0.944 | 78 | 459 | ||
3 | A' | 3101 | 2927 | 0.944 | 78 | 460 | ||
4 | A' | 3051 | 2878 | 0.943 | 78 | 461 | ||
5 | A' | 1502 | 1472 | 0.980 | 78 | 462 | ||
6 | A' | 1488 | 1454 | 0.977 | 78 | 463 | ||
7 | A' | 1417 | 1390 | 0.981 | 78 | 464 | ||
8 | A' | 1296 | 1270 | 0.980 | 78 | 465 | ||
9 | A' | 1186 | 1163 | 0.980 | 78 | 466 | ||
10 | A' | 1084 | 1065 | 0.983 | 78 | 467 | ||
11 | A' | 910 | 888 | 0.976 | 78 | 468 | ||
12 | A' | 631 | 633 | 1.003 | 78 | 469 | ||
13 | A' | 423 | 418 | 0.989 | 78 | 470 | ||
14 | A' | 340 | 336 | 0.990 | 78 | 471 | ||
15 | A' | 275 | 253 | 0.920 | 78 | 472 | ||
16 | A" | 3146 | 2997 | 0.953 | 78 | 473 | ||
17 | A" | 3123 | 2985 | 0.956 | 78 | 474 | ||
18 | A" | 3047 | 2947 | 0.967 | 78 | 475 | ||
19 | A" | 1480 | 1472 | 0.994 | 78 | 476 | ||
20 | A" | 1474 | 1454 | 0.986 | 78 | 477 | ||
21 | A" | 1406 | 1377 | 0.980 | 78 | 478 | ||
22 | A" | 1356 | 1334 | 0.984 | 78 | 479 | ||
23 | A" | 1163 | 1123 | 0.966 | 78 | 480 | ||
24 | A" | 954 | 972 | 1.019 | 78 | 481 | ||
25 | A" | 940 | 936 | 0.995 | 78 | 482 | ||
26 | A" | 325 | 317 | 0.977 | 78 | 483 | ||
27 | A" | 246 | 276 | 1.122 | 78 | 484 | ||
C4H8 | cyclobutane | 1 | A1 | 3105 | 2951 | 0.950 | 79 | 485 |
2 | A1 | 3070 | 2862 | 0.932 | 79 | 486 | ||
3 | A1 | 1520 | 1468 | 0.966 | 79 | 487 | ||
4 | A1 | 1173 | 1153 | 0.983 | 79 | 488 | ||
5 | A1 | 1042 | 1004 | 0.963 | 79 | 489 | ||
6 | A1 | 208 | 199 | 0.959 | 79 | 490 | ||
7 | A2 | 1252 | 1260 | 1.007 | 79 | 491 | ||
8 | A2 | 966 | 941 | 0.974 | 79 | 492 | ||
9 | B1 | 1260 | 1231 | 0.977 | 79 | 493 | ||
10 | B1 | 1170 | 1142 | 0.976 | 79 | 494 | ||
11 | B1 | 966 | 928 | 0.960 | 79 | 495 | ||
12 | B2 | 3136 | 2973 | 0.948 | 79 | 496 | ||
13 | B2 | 3063 | 2934 | 0.958 | 79 | 497 | ||
14 | B2 | 1483 | 1440 | 0.970 | 79 | 498 | ||
15 | B2 | 895 | 883 | 0.986 | 79 | 499 | ||
16 | B2 | 629 | 625 | 0.993 | 79 | 500 | ||
17 | E | 3119 | 2959 | 0.949 | 79 | 501 | ||
18 | E | 3064 | 2862 | 0.934 | 79 | 502 | ||
19 | E | 1477 | 1441 | 0.976 | 79 | 503 | ||
20 | E | 1291 | 1252 | 0.970 | 79 | 504 | ||
21 | E | 1253 | 1217 | 0.971 | 79 | 505 | ||
22 | E | 934 | 893 | 0.956 | 79 | 506 | ||
23 | E | 756 | 746 | 0.986 | 79 | 507 | ||
CH3CH2CH2CN | Butanenitrile | 1 | A' | 3132 | 2977 | 0.950 | 80 | 508 |
2 | A' | 3068 | 2895 | 0.944 | 80 | 509 | ||
3 | A' | 3054 | 2888 | 0.946 | 80 | 510 | ||
4 | A' | 3047 | 2883 | 0.946 | 80 | 511 | ||
5 | A' | 2386 | 2263 | 0.949 | 80 | 512 | ||
6 | A' | 1504 | 1472 | 0.979 | 80 | 513 | ||
7 | A' | 1491 | 1457 | 0.977 | 80 | 514 | ||
8 | A' | 1465 | 1438 | 0.982 | 80 | 515 | ||
9 | A' | 1416 | 1393 | 0.984 | 80 | 516 | ||
10 | A' | 1387 | 1346 | 0.971 | 80 | 517 | ||
11 | A' | 1300 | 1334 | 1.026 | 80 | 518 | ||
12 | A' | 1121 | 1100 | 0.981 | 80 | 519 | ||
13 | A' | 1068 | 1053 | 0.986 | 80 | 520 | ||
14 | A' | 978 | 920 | 0.941 | 80 | 521 | ||
15 | A' | 891 | 842 | 0.945 | 80 | 522 | ||
16 | A' | 544 | 551 | 1.013 | 80 | 523 | ||
17 | A' | 351 | 358 | 1.021 | 80 | 524 | ||
18 | A' | 168 | 80 | 525 | ||||
19 | A" | 3127 | 2986 | 0.955 | 80 | 526 | ||
20 | A" | 3106 | 2964 | 0.954 | 80 | 527 | ||
21 | A" | 3088 | 2950 | 0.955 | 80 | 528 | ||
22 | A" | 1498 | 1469 | 0.981 | 80 | 529 | ||
23 | A" | 1329 | 1267 | 0.954 | 80 | 530 | ||
24 | A" | 1259 | 1234 | 0.980 | 80 | 531 | ||
25 | A" | 1127 | 1083 | 0.961 | 80 | 532 | ||
26 | A" | 874 | 871 | 0.996 | 80 | 533 | ||
27 | A" | 745 | 764 | 1.025 | 80 | 534 | ||
28 | A" | 399 | 370 | 0.927 | 80 | 535 | ||
29 | A" | 251 | 80 | 536 | ||||
30 | A" | 100 | 80 | 537 |
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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 |