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 | ||
0.959 ± 0.021 | 84 | 570 | cccbdb |
Formula | Name | Mode | Symmetry | Frequency | Count | |||
---|---|---|---|---|---|---|---|---|
Theory | Experiment | ratio | molecules | vibrations | ||||
H2 | Hydrogen diatomic | 1 | Σg | 4415 | 4161 | 0.942 | 1 | 1 |
LiH | Lithium Hydride | 1 | Σ | 1404 | 1360 | 0.969 | 2 | 2 |
Li2 | Lithium diatomic | 1 | Σg | 339 | 346 | 1.021 | 3 | 3 |
NaH | sodium hydride | 1 | Σ | 1169 | 1133 | 0.969 | 4 | 4 |
Na2 | Sodium diatomic | 1 | Σg | 160 | 158 | 0.985 | 5 | 5 |
BeH | beryllium monohydride | 1 | Σ | 2040 | 1987 | 0.974 | 6 | 6 |
BH | Boron monohydride | 1 | Σ | 2317 | 2269 | 0.979 | 7 | 7 |
C2 | Carbon diatomic | 1 | Σg | 1901 | 1827 | 0.961 | 8 | 8 |
SiH | Silylidyne | 1 | Σ | 2027 | 1971 | 0.972 | 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 | 1885 | 1733 | 0.919 | 11 | 12 | ||
P2 | Phosphorus diatomic | 1 | Σg | 825 | 775 | 0.940 | 12 | 13 |
OH | Hydroxyl radical | 1 | Σ | 3772 | 3570 | 0.946 | 13 | 14 |
LiO | lithium oxide | 1 | Σ | 841 | 799 | 0.950 | 14 | 15 |
BeO | beryllium oxide | 1 | Σ | 1563 | 1435 | 0.918 | 15 | 16 |
CO | Carbon monoxide | 1 | Σ | 2248 | 2143 | 0.953 | 16 | 17 |
NaO | sodium monoxide | 1 | Σ | 499 | 17 | 18 | ||
HS | Mercapto radical | 1 | Σ | 2709 | 2599 | 0.959 | 18 | 19 |
SO | Sulfur monoxide | 1 | Σ | 1156 | 1138 | 0.984 | 19 | 20 |
1 | Σ | 1155 | 1054 | 0.912 | 19 | 21 | ||
HF | Hydrogen fluoride | 1 | Σ | 4185 | 3961 | 0.947 | 20 | 22 |
LiF | lithium fluoride | 1 | Σ | 961 | 896 | 0.932 | 21 | 23 |
F2 | Fluorine diatomic | 1 | Σg | 1031 | 894 | 0.867 | 22 | 24 |
NaF | sodium fluoride | 1 | Σ | 565 | 529 | 0.936 | 23 | 25 |
SiF | silicon monofluoride | 1 | Σ | 842 | 848 | 1.007 | 24 | 26 |
SF | Monosulfur monofluoride | 1 | Σ | 814 | 829 | 1.018 | 25 | 27 |
HCl | Hydrogen chloride | 1 | Σ | 2992 | 2886 | 0.965 | 26 | 28 |
LiCl | lithium chloride | 1 | Σ | 643 | 634 | 0.986 | 27 | 29 |
NaCl | Sodium Chloride | 1 | Σ | 357 | 361 | 1.013 | 28 | 30 |
AlCl | Aluminum monochloride | 1 | Σ | 465 | 478 | 1.027 | 29 | 31 |
SCl | sulfur monochloride | 1 | Σ | 560 | 577 | 1.030 | 30 | 32 |
Cl2 | Chlorine diatomic | 1 | Σg | 544 | 554 | 1.019 | 31 | 33 |
BeH2 | beryllium dihydride | 2 | Σu | 2241 | 2159 | 0.963 | 32 | 34 |
3 | Πu | 723 | 698 | 0.966 | 32 | 35 | ||
MgH2 | magnesium dihydride | 2 | Σu | 1628 | 1572 | 0.966 | 33 | 36 |
3 | Πu | 457 | 440 | 0.963 | 33 | 37 | ||
SiH2 | silicon dihydride | 1 | A1 | 2059 | 1996 | 0.969 | 34 | 38 |
2 | A1 | 1016 | 999 | 0.983 | 34 | 39 | ||
3 | B2 | 2061 | 1993 | 0.967 | 34 | 40 | ||
HCN | Hydrogen cyanide | 1 | Σ | 3474 | 3312 | 0.953 | 35 | 41 |
2 | Σ | 2223 | 2089 | 0.940 | 35 | 42 | ||
3 | Π | 791 | 712 | 0.900 | 35 | 43 | ||
H2O | Water | 1 | A1 | 3874 | 3657 | 0.944 | 36 | 44 |
2 | A1 | 1642 | 1595 | 0.971 | 36 | 45 | ||
3 | B2 | 3975 | 3756 | 0.945 | 36 | 46 | ||
HBO | Boron hydride oxide | 1 | Σ | 2900 | 2850 | 0.983 | 37 | 47 |
2 | Σ | 1885 | 1826 | 0.968 | 37 | 48 | ||
3 | Π | 785 | 756 | 0.963 | 37 | 49 | ||
HO2 | Hydroperoxy radical | 1 | A' | 3670 | 3436 | 0.936 | 38 | 50 |
2 | A' | 1456 | 1392 | 0.956 | 38 | 51 | ||
3 | A' | 1224 | 1098 | 0.897 | 38 | 52 | ||
CO2 | Carbon dioxide | 1 | Σg | 1401 | 1333 | 0.952 | 39 | 53 |
2 | Σu | 2485 | 2349 | 0.945 | 39 | 54 | ||
3 | Πu | 677 | 667 | 0.985 | 39 | 55 | ||
N2O | Nitrous oxide | 1 | Σ | 2424 | 2224 | 0.917 | 40 | 56 |
2 | Σ | 1386 | 1285 | 0.927 | 40 | 57 | ||
3 | Π | 628 | 589 | 0.938 | 40 | 58 | ||
H2S | Hydrogen sulfide | 1 | A1 | 2721 | 2615 | 0.961 | 41 | 59 |
2 | A1 | 1202 | 1183 | 0.984 | 41 | 60 | ||
3 | B2 | 2737 | 2626 | 0.959 | 41 | 61 | ||
SO2 | Sulfur dioxide | 1 | A1 | 1182 | 1151 | 0.974 | 42 | 62 |
2 | A1 | 521 | 518 | 0.994 | 42 | 63 | ||
3 | B2 | 1376 | 1362 | 0.990 | 42 | 64 | ||
BH3 | boron trihydride | 2 | A2" | 1143 | 1148 | 1.004 | 43 | 65 |
3 | E' | 2689 | 2602 | 0.967 | 43 | 66 | ||
4 | E' | 1186 | 1197 | 1.009 | 43 | 67 | ||
AlH3 | aluminum trihydride | 1 | A1' | 1935 | 1900 | 0.982 | 44 | 68 |
2 | A2" | 707 | 698 | 0.987 | 44 | 69 | ||
3 | E' | 1946 | 1883 | 0.968 | 44 | 70 | ||
4 | E' | 788 | 783 | 0.994 | 44 | 71 | ||
C2H2 | Acetylene | 1 | Σg | 3540 | 3374 | 0.953 | 45 | 72 |
2 | Σg | 2082 | 1974 | 0.948 | 45 | 73 | ||
3 | Σu | 3435 | 3289 | 0.957 | 45 | 74 | ||
4 | Πg | 662 | 612 | 0.924 | 45 | 75 | ||
5 | Πu | 780 | 730 | 0.936 | 45 | 76 | ||
SiH3 | Silyl radical | 1 | A1 | 2210 | 2136 | 0.966 | 46 | 77 |
2 | A1 | 737 | 728 | 0.988 | 46 | 78 | ||
3 | E | 2250 | 2185 | 0.971 | 46 | 79 | ||
4 | E | 928 | 922 | 0.993 | 46 | 80 | ||
NH3 | Ammonia | 1 | A1 | 3503 | 3337 | 0.953 | 47 | 81 |
2 | A1 | 1074 | 950 | 0.884 | 47 | 82 | ||
3 | E | 3632 | 3444 | 0.948 | 47 | 83 | ||
4 | E | 1681 | 1627 | 0.968 | 47 | 84 | ||
C2N2 | Cyanogen | 1 | Σg | 2477 | 2330 | 0.941 | 48 | 85 |
2 | Σg | 897 | 846 | 0.943 | 48 | 86 | ||
3 | Σu | 2294 | 2158 | 0.941 | 48 | 87 | ||
4 | Πg | 577 | 503 | 0.872 | 48 | 88 | ||
5 | Πu | 260 | 234 | 0.901 | 48 | 89 | ||
PH3 | Phosphine | 1 | A1 | 2417 | 2323 | 0.961 | 49 | 90 |
2 | A1 | 1009 | 992 | 0.983 | 49 | 91 | ||
3 | E | 2429 | 2328 | 0.958 | 49 | 92 | ||
4 | E | 1138 | 1118 | 0.982 | 49 | 93 | ||
H2CO | Formaldehyde | 1 | A1 | 2898 | 2782 | 0.960 | 50 | 94 |
2 | A1 | 1862 | 1746 | 0.938 | 50 | 95 | ||
3 | A1 | 1540 | 1500 | 0.974 | 50 | 96 | ||
4 | B1 | 1208 | 1167 | 0.966 | 50 | 97 | ||
5 | B2 | 2953 | 2843 | 0.963 | 50 | 98 | ||
6 | B2 | 1273 | 1249 | 0.981 | 50 | 99 | ||
H2O2 | Hydrogen peroxide | 1 | A | 3843 | 3599 | 0.937 | 51 | 100 |
2 | A | 1480 | 1402 | 0.947 | 51 | 101 | ||
3 | A | 1000 | 877 | 0.877 | 51 | 102 | ||
4 | A | 376 | 371 | 0.988 | 51 | 103 | ||
5 | B | 3842 | 3608 | 0.939 | 51 | 104 | ||
6 | B | 1336 | 1266 | 0.948 | 51 | 105 | ||
H2CS | Thioformaldehyde | 1 | A1 | 3084 | 2971 | 0.963 | 52 | 106 |
2 | A1 | 1498 | 1456 | 0.972 | 52 | 107 | ||
3 | A1 | 1115 | 1059 | 0.950 | 52 | 108 | ||
4 | B1 | 1037 | 990 | 0.955 | 52 | 109 | ||
5 | B2 | 3175 | 3025 | 0.953 | 52 | 110 | ||
6 | B2 | 1015 | 991 | 0.976 | 52 | 111 | ||
H2S2 | Disulfane | 1 | A | 2673 | 2556 | 0.956 | 53 | 112 |
2 | A | 895 | 882 | 0.985 | 53 | 113 | ||
3 | A | 508 | 515 | 1.013 | 53 | 114 | ||
4 | A | 439 | 417 | 0.951 | 53 | 115 | ||
5 | B | 2674 | 2559 | 0.957 | 53 | 116 | ||
6 | B | 891 | 878 | 0.985 | 53 | 117 | ||
BF3 | Borane, trifluoro- | 1 | A1' | 885 | 888 | 1.003 | 54 | 118 |
2 | A2" | 688 | 691 | 1.004 | 54 | 119 | ||
3 | E' | 1465 | 1449 | 0.989 | 54 | 120 | ||
4 | E' | 477 | 480 | 1.007 | 54 | 121 | ||
AlF3 | Aluminum trifluoride | 1 | A1' | 693 | 690 | 0.996 | 55 | 122 |
2 | A2" | 289 | 297 | 1.028 | 55 | 123 | ||
3 | E' | 973 | 935 | 0.961 | 55 | 124 | ||
4 | E' | 241 | 263 | 1.093 | 55 | 125 | ||
ClF3 | Chlorine trifluoride | 1 | A1 | 727 | 752 | 1.035 | 56 | 126 |
2 | A1 | 525 | 529 | 1.008 | 56 | 127 | ||
3 | A1 | 308 | 328 | 1.065 | 56 | 128 | ||
4 | B1 | 319 | 328 | 1.027 | 56 | 129 | ||
5 | B2 | 725 | 702 | 0.968 | 56 | 130 | ||
6 | B2 | 404 | 442 | 1.093 | 56 | 131 | ||
CH4 | Methane | 1 | A1 | 3047 | 2917 | 0.957 | 57 | 132 |
2 | E | 1557 | 1534 | 0.985 | 57 | 133 | ||
3 | T2 | 3171 | 3019 | 0.952 | 57 | 134 | ||
4 | T2 | 1330 | 1306 | 0.982 | 57 | 135 | ||
SiH4 | Silane | 1 | A1 | 2240 | 2187 | 0.976 | 58 | 136 |
2 | E | 972 | 975 | 1.003 | 58 | 137 | ||
3 | T2 | 2251 | 2191 | 0.973 | 58 | 138 | ||
4 | T2 | 907 | 914 | 1.008 | 58 | 139 | ||
CH3F | Methyl fluoride | 1 | A1 | 3042 | 2930 | 0.963 | 59 | 140 |
2 | A1 | 1498 | 1464 | 0.977 | 59 | 141 | ||
3 | A1 | 1100 | 1049 | 0.953 | 59 | 142 | ||
4 | E | 3129 | 3006 | 0.961 | 59 | 143 | ||
5 | E | 1484 | 1467 | 0.989 | 59 | 144 | ||
6 | E | 1197 | 1182 | 0.987 | 59 | 145 | ||
SiH2Cl2 | dichlorosilane | 1 | A1 | 2282 | 2224 | 0.975 | 60 | 146 |
2 | A1 | 950 | 954 | 1.005 | 60 | 147 | ||
3 | A1 | 523 | 527 | 1.007 | 60 | 148 | ||
4 | A1 | 191 | 188 | 0.982 | 60 | 149 | ||
5 | A2 | 717 | 710 | 0.991 | 60 | 150 | ||
6 | B1 | 2299 | 2237 | 0.973 | 60 | 151 | ||
7 | B1 | 595 | 602 | 1.011 | 60 | 152 | ||
8 | B2 | 880 | 876 | 0.995 | 60 | 153 | ||
9 | B2 | 583 | 590 | 1.013 | 60 | 154 | ||
C2H4 | Ethylene | 1 | Ag | 3161 | 3026 | 0.957 | 61 | 155 |
2 | Ag | 1706 | 1623 | 0.951 | 61 | 156 | ||
3 | Ag | 1380 | 1342 | 0.972 | 61 | 157 | ||
4 | Au | 1071 | 1023 | 0.955 | 61 | 158 | ||
5 | B1u | 3144 | 2989 | 0.951 | 61 | 159 | ||
6 | B1u | 1463 | 1444 | 0.987 | 61 | 160 | ||
7 | B2g | 976 | 940 | 0.963 | 61 | 161 | ||
8 | B2u | 3250 | 3105 | 0.955 | 61 | 162 | ||
9 | B2u | 828 | 826 | 0.998 | 61 | 163 | ||
10 | B3g | 3223 | 3086 | 0.958 | 61 | 164 | ||
11 | B3g | 1234 | 1217 | 0.986 | 61 | 165 | ||
12 | B3u | 977 | 949 | 0.972 | 61 | 166 | ||
C4H2 | Diacetylene | 6 | Πg | 679 | 627 | 0.923 | 62 | 167 |
7 | Πg | 533 | 482 | 0.905 | 62 | 168 | ||
8 | Πu | 679 | 630 | 0.928 | 62 | 169 | ||
9 | Πu | 235 | 231 | 0.981 | 62 | 170 | ||
N2H4 | Hydrazine | 1 | A | 3599 | 3398 | 0.944 | 63 | 171 |
2 | A | 3495 | 3329 | 0.952 | 63 | 172 | ||
3 | A | 1705 | 1642 | 0.963 | 63 | 173 | ||
4 | A | 1348 | 1275 | 0.946 | 63 | 174 | ||
5 | A | 1155 | 1076 | 0.931 | 63 | 175 | ||
6 | A | 832 | 780 | 0.937 | 63 | 176 | ||
7 | A | 466 | 377 | 0.809 | 63 | 177 | ||
8 | B | 3605 | 3350 | 0.929 | 63 | 178 | ||
9 | B | 3485 | 3314 | 0.951 | 63 | 179 | ||
10 | B | 1688 | 1628 | 0.964 | 63 | 180 | ||
11 | B | 1314 | 1275 | 0.970 | 63 | 181 | ||
12 | B | 995 | 966 | 0.971 | 63 | 182 | ||
CH3OH | Methyl alcohol | 1 | A' | 3904 | 3681 | 0.943 | 64 | 183 |
2 | A' | 3132 | 3000 | 0.958 | 64 | 184 | ||
3 | A' | 2997 | 2844 | 0.949 | 64 | 185 | ||
4 | A' | 1508 | 1477 | 0.980 | 64 | 186 | ||
5 | A' | 1487 | 1455 | 0.978 | 64 | 187 | ||
6 | A' | 1384 | 1345 | 0.972 | 64 | 188 | ||
7 | A' | 1112 | 1060 | 0.953 | 64 | 189 | ||
8 | A' | 1075 | 1033 | 0.961 | 64 | 190 | ||
9 | A" | 3047 | 2960 | 0.971 | 64 | 191 | ||
10 | A" | 1490 | 1477 | 0.992 | 64 | 192 | ||
11 | A" | 1174 | 1165 | 0.992 | 64 | 193 | ||
12 | A" | 333 | 200 | 0.601 | 64 | 194 | ||
CHONH2 | formamide | 1 | A' | 3768 | 3564 | 0.946 | 65 | 195 |
2 | A' | 3625 | 3439 | 0.949 | 65 | 196 | ||
3 | A' | 2952 | 2854 | 0.967 | 65 | 197 | ||
4 | A' | 1855 | 1754 | 0.946 | 65 | 198 | ||
5 | A' | 1624 | 1577 | 0.971 | 65 | 199 | ||
6 | A' | 1425 | 1390 | 0.975 | 65 | 200 | ||
7 | A' | 1287 | 1258 | 0.978 | 65 | 201 | ||
8 | A' | 1065 | 1046 | 0.982 | 65 | 202 | ||
9 | A' | 568 | 581 | 1.022 | 65 | 203 | ||
10 | A" | 1056 | 1021 | 0.967 | 65 | 204 | ||
11 | A" | 657 | 603 | 0.918 | 65 | 205 | ||
12 | A" | 231 | 289 | 1.247 | 65 | 206 | ||
CH3SH | Methanethiol | 1 | A' | 3169 | 3000 | 0.947 | 66 | 207 |
2 | A' | 3074 | 2931 | 0.954 | 66 | 208 | ||
3 | A' | 2711 | 2597 | 0.958 | 66 | 209 | ||
4 | A' | 1481 | 1475 | 0.996 | 66 | 210 | ||
5 | A' | 1370 | 1335 | 0.975 | 66 | 211 | ||
6 | A' | 1104 | 1074 | 0.973 | 66 | 212 | ||
7 | A' | 808 | 803 | 0.994 | 66 | 213 | ||
8 | A' | 727 | 708 | 0.974 | 66 | 214 | ||
9 | A" | 3167 | 3000 | 0.947 | 66 | 215 | ||
10 | A" | 1471 | 1430 | 0.972 | 66 | 216 | ||
11 | A" | 985 | 976 | 0.991 | 66 | 217 | ||
B2Cl4 | Diboron tetrachloride | 1 | A1 | 1149 | 1122 | 0.977 | 67 | 218 |
2 | A1 | 410 | 401 | 0.977 | 67 | 219 | ||
3 | A1 | 174 | 176 | 1.012 | 67 | 220 | ||
5 | B2 | 741 | 728 | 0.982 | 67 | 221 | ||
6 | B2 | 296 | 289 | 0.976 | 67 | 222 | ||
7 | E | 936 | 917 | 0.980 | 67 | 223 | ||
8 | E | 494 | 512 | 1.037 | 67 | 224 | ||
9 | E | 97 | 104 | 1.077 | 67 | 225 | ||
CH3NH2 | methyl amine | 1 | A' | 3537 | 3361 | 0.950 | 68 | 226 |
2 | A' | 3080 | 2961 | 0.961 | 68 | 227 | ||
3 | A' | 2976 | 2820 | 0.948 | 68 | 228 | ||
4 | A' | 1670 | 1623 | 0.972 | 68 | 229 | ||
5 | A' | 1494 | 1473 | 0.986 | 68 | 230 | ||
6 | A' | 1457 | 1430 | 0.981 | 68 | 231 | ||
7 | A' | 1174 | 1130 | 0.963 | 68 | 232 | ||
8 | A' | 1092 | 1044 | 0.956 | 68 | 233 | ||
9 | A' | 853 | 780 | 0.915 | 68 | 234 | ||
10 | A" | 3617 | 3427 | 0.947 | 68 | 235 | ||
11 | A" | 3119 | 2985 | 0.957 | 68 | 236 | ||
12 | A" | 1516 | 1485 | 0.979 | 68 | 237 | ||
13 | A" | 1353 | 1335 | 0.986 | 68 | 238 | ||
14 | A" | 981 | 68 | 239 | ||||
15 | A" | 320 | 268 | 0.837 | 68 | 240 | ||
CH2N4 | 1H-Tetrazole | 1 | A' | 3691 | 3447 | 0.934 | 69 | 241 |
2 | A' | 3302 | 3102 | 0.939 | 69 | 242 | ||
3 | A' | 1539 | 1441 | 0.937 | 69 | 243 | ||
4 | A' | 1487 | 1384 | 0.930 | 69 | 244 | ||
5 | A' | 1340 | 1259 | 0.940 | 69 | 245 | ||
6 | A' | 1290 | 1159 | 0.898 | 69 | 246 | ||
7 | A' | 1163 | 1084 | 0.932 | 69 | 247 | ||
8 | A' | 1103 | 1015 | 0.920 | 69 | 248 | ||
9 | A' | 1089 | 1002 | 0.920 | 69 | 249 | ||
10 | A' | 1030 | 969 | 0.941 | 69 | 250 | ||
11 | A' | 994 | 925 | 0.930 | 69 | 251 | ||
12 | A" | 876 | 906 | 1.034 | 69 | 252 | ||
13 | A" | 755 | 663 | 0.878 | 69 | 253 | ||
14 | A" | 707 | 658 | 0.930 | 69 | 254 | ||
15 | A" | 628 | 578 | 0.920 | 69 | 255 | ||
C2H6 | Ethane | 1 | A1g | 3049 | 2954 | 0.969 | 70 | 256 |
2 | A1g | 1424 | 1388 | 0.975 | 70 | 257 | ||
3 | A1g | 1027 | 995 | 0.969 | 70 | 258 | ||
4 | A1u | 312 | 289 | 0.927 | 70 | 259 | ||
5 | A2u | 3049 | 2896 | 0.950 | 70 | 260 | ||
6 | A2u | 1399 | 1379 | 0.986 | 70 | 261 | ||
7 | Eg | 3108 | 2969 | 0.955 | 70 | 262 | ||
8 | Eg | 1501 | 1468 | 0.978 | 70 | 263 | ||
9 | Eg | 1215 | 1190 | 0.979 | 70 | 264 | ||
10 | Eu | 3133 | 2985 | 0.953 | 70 | 265 | ||
11 | Eu | 1501 | 1469 | 0.979 | 70 | 266 | ||
12 | Eu | 824 | 822 | 0.997 | 70 | 267 | ||
C3H5 | Allyl radical | 1 | A1 | 3264 | 3114 | 0.954 | 71 | 268 |
2 | A1 | 3164 | 3048 | 0.963 | 71 | 269 | ||
4 | A1 | 1514 | 1488 | 0.983 | 71 | 270 | ||
5 | A1 | 1274 | 1245 | 0.977 | 71 | 271 | ||
6 | A1 | 1041 | 1066 | 1.024 | 71 | 272 | ||
7 | A1 | 423 | 427 | 1.008 | 71 | 273 | ||
9 | A2 | 554 | 549 | 0.990 | 71 | 274 | ||
10 | B1 | 1012 | 968 | 0.957 | 71 | 275 | ||
11 | B1 | 811 | 802 | 0.989 | 71 | 276 | ||
12 | B1 | 531 | 518 | 0.976 | 71 | 277 | ||
13 | B2 | 3261 | 3105 | 0.952 | 71 | 278 | ||
14 | B2 | 3157 | 3016 | 0.955 | 71 | 279 | ||
15 | B2 | 1514 | 1463 | 0.966 | 71 | 280 | ||
16 | B2 | 1416 | 1389 | 0.981 | 71 | 281 | ||
17 | B2 | 1212 | 1182 | 0.975 | 71 | 282 | ||
C3H3NO | Oxazole | 1 | A' | 3318 | 3170 | 0.955 | 72 | 283 |
2 | A' | 3291 | 3144 | 0.955 | 72 | 284 | ||
3 | A' | 3279 | 3141 | 0.958 | 72 | 285 | ||
4 | A' | 1606 | 1537 | 0.957 | 72 | 286 | ||
5 | A' | 1557 | 1504 | 0.966 | 72 | 287 | ||
6 | A' | 1379 | 1324 | 0.960 | 72 | 288 | ||
7 | A' | 1274 | 1252 | 0.983 | 72 | 289 | ||
8 | A' | 1189 | 1139 | 0.958 | 72 | 290 | ||
9 | A' | 1157 | 1086 | 0.939 | 72 | 291 | ||
10 | A' | 1117 | 1078 | 0.965 | 72 | 292 | ||
11 | A' | 1096 | 1046 | 0.954 | 72 | 293 | ||
12 | A' | 939 | 899 | 0.957 | 72 | 294 | ||
13 | A' | 923 | 854 | 0.925 | 72 | 295 | ||
14 | A" | 891 | 907 | 1.018 | 72 | 296 | ||
15 | A" | 855 | 830 | 0.970 | 72 | 297 | ||
16 | A" | 777 | 750 | 0.966 | 72 | 298 | ||
17 | A" | 673 | 647 | 0.961 | 72 | 299 | ||
18 | A" | 636 | 607 | 0.955 | 72 | 300 | ||
C3H6 | Cyclopropane | 1 | A1' | 3156 | 3038 | 0.963 | 73 | 301 |
2 | A1' | 1523 | 1479 | 0.971 | 73 | 302 | ||
3 | A1' | 1241 | 1188 | 0.957 | 73 | 303 | ||
4 | A1" | 1153 | 1126 | 0.977 | 73 | 304 | ||
5 | A2' | 1082 | 1070 | 0.989 | 73 | 305 | ||
6 | A2" | 3248 | 3103 | 0.955 | 73 | 306 | ||
7 | A2" | 858 | 854 | 0.996 | 73 | 307 | ||
8 | E' | 3146 | 3025 | 0.961 | 73 | 308 | ||
9 | E' | 1465 | 1438 | 0.982 | 73 | 309 | ||
10 | E' | 1054 | 1029 | 0.976 | 73 | 310 | ||
11 | E' | 916 | 866 | 0.945 | 73 | 311 | ||
12 | E" | 3227 | 3082 | 0.955 | 73 | 312 | ||
13 | E" | 1210 | 1188 | 0.982 | 73 | 313 | ||
14 | E" | 742 | 739 | 0.996 | 73 | 314 | ||
CH2CHCH3 | Propene | 1 | A' | 3237 | 3090 | 0.955 | 74 | 315 |
2 | A' | 3154 | 3013 | 0.955 | 74 | 316 | ||
3 | A' | 3144 | 2991 | 0.951 | 74 | 317 | ||
4 | A' | 3126 | 2954 | 0.945 | 74 | 318 | ||
5 | A' | 3037 | 2871 | 0.945 | 74 | 319 | ||
6 | A' | 1734 | 1650 | 0.952 | 74 | 320 | ||
7 | A' | 1488 | 1470 | 0.988 | 74 | 321 | ||
8 | A' | 1443 | 1420 | 0.984 | 74 | 322 | ||
9 | A' | 1399 | 1378 | 0.985 | 74 | 323 | ||
10 | A' | 1324 | 1297 | 0.980 | 74 | 324 | ||
11 | A' | 1191 | 1171 | 0.983 | 74 | 325 | ||
12 | A' | 943 | 963 | 1.021 | 74 | 326 | ||
13 | A' | 940 | 920 | 0.979 | 74 | 327 | ||
14 | A' | 424 | 428 | 1.010 | 74 | 328 | ||
15 | A" | 3096 | 2954 | 0.954 | 74 | 329 | ||
16 | A" | 1474 | 1443 | 0.979 | 74 | 330 | ||
17 | A" | 1067 | 1045 | 0.979 | 74 | 331 | ||
18 | A" | 1032 | 991 | 0.960 | 74 | 332 | ||
19 | A" | 943 | 912 | 0.967 | 74 | 333 | ||
20 | A" | 593 | 578 | 0.975 | 74 | 334 | ||
21 | A" | 208 | 174 | 0.838 | 74 | 335 | ||
C3H4N2 | 1H-Imidazole | 1 | A' | 3699 | 3517 | 0.951 | 75 | 336 |
2 | A' | 3296 | 3143 | 0.954 | 75 | 337 | ||
3 | A' | 3264 | 3123 | 0.957 | 75 | 338 | ||
4 | A' | 3261 | 3110 | 0.954 | 75 | 339 | ||
5 | A' | 1581 | 1448 | 0.916 | 75 | 340 | ||
6 | A' | 1527 | 1404 | 0.920 | 75 | 341 | ||
7 | A' | 1465 | 1328 | 0.906 | 75 | 342 | ||
8 | A' | 1393 | 1265 | 0.908 | 75 | 343 | ||
9 | A' | 1285 | 1188 | 0.925 | 75 | 344 | ||
10 | A' | 1196 | 1098 | 0.918 | 75 | 345 | ||
11 | A' | 1158 | 1062 | 0.917 | 75 | 346 | ||
12 | A' | 1109 | 1013 | 0.913 | 75 | 347 | ||
13 | A' | 1088 | 988 | 0.908 | 75 | 348 | ||
14 | A' | 950 | 923 | 0.971 | 75 | 349 | ||
15 | A' | 910 | 898 | 0.986 | 75 | 350 | ||
16 | A" | 880 | 831 | 0.944 | 75 | 351 | ||
17 | A" | 828 | 758 | 0.915 | 75 | 352 | ||
18 | A" | 739 | 674 | 0.912 | 75 | 353 | ||
19 | A" | 690 | 663 | 0.961 | 75 | 354 | ||
20 | A" | 655 | 621 | 0.949 | 75 | 355 | ||
21 | A" | 552 | 539 | 0.977 | 75 | 356 | ||
CHCCH2CH3 | 1-Butyne | 1 | A' | 3494 | 3332 | 0.954 | 76 | 357 |
2 | A' | 3140 | 2988 | 0.952 | 76 | 358 | ||
3 | A' | 3060 | 76 | 359 | ||||
4 | A' | 3051 | 76 | 360 | ||||
5 | A' | 2241 | 2116 | 0.944 | 76 | 361 | ||
6 | A' | 1501 | 1470 | 0.979 | 76 | 362 | ||
7 | A' | 1470 | 1446 | 0.984 | 76 | 363 | ||
8 | A' | 1407 | 1385 | 0.984 | 76 | 364 | ||
9 | A' | 1349 | 1322 | 0.980 | 76 | 365 | ||
10 | A' | 1093 | 1070 | 0.979 | 76 | 366 | ||
11 | A' | 1044 | 1008 | 0.965 | 76 | 367 | ||
12 | A' | 862 | 840 | 0.975 | 76 | 368 | ||
13 | A' | 685 | 634 | 0.925 | 76 | 369 | ||
14 | A' | 524 | 509 | 0.971 | 76 | 370 | ||
15 | A' | 202 | 197 | 0.973 | 76 | 371 | ||
16 | A" | 3147 | 2988 | 0.950 | 76 | 372 | ||
17 | A" | 3085 | 2939 | 0.953 | 76 | 373 | ||
18 | A" | 1491 | 1462 | 0.980 | 76 | 374 | ||
19 | A" | 1288 | 1261 | 0.979 | 76 | 375 | ||
20 | A" | 1104 | 1090 | 0.987 | 76 | 376 | ||
21 | A" | 787 | 782 | 0.994 | 76 | 377 | ||
22 | A" | 677 | 630 | 0.931 | 76 | 378 | ||
23 | A" | 366 | 344 | 0.940 | 76 | 379 | ||
24 | A" | 222 | 213 | 0.959 | 76 | 380 | ||
C4H6 | Bicyclo[1.1.0]butane | 1 | A1 | 3267 | 3131 | 0.958 | 77 | 381 |
2 | A1 | 3184 | 3044 | 0.956 | 77 | 382 | ||
3 | A1 | 3073 | 2935 | 0.955 | 77 | 383 | ||
4 | A1 | 1531 | 1501 | 0.980 | 77 | 384 | ||
5 | A1 | 1321 | 1266 | 0.959 | 77 | 385 | ||
6 | A1 | 1114 | 1081 | 0.970 | 77 | 386 | ||
7 | A1 | 904 | 839 | 0.928 | 77 | 387 | ||
8 | A1 | 700 | 657 | 0.938 | 77 | 388 | ||
9 | A1 | 430 | 423 | 0.983 | 77 | 389 | ||
10 | A2 | 1178 | 1172 | 0.994 | 77 | 390 | ||
11 | A2 | 1078 | 1063 | 0.986 | 77 | 391 | ||
12 | A2 | 937 | 909 | 0.970 | 77 | 392 | ||
13 | A2 | 870 | 838 | 0.963 | 77 | 393 | ||
14 | B1 | 3253 | 3120 | 0.959 | 77 | 394 | ||
15 | B1 | 1180 | 1110 | 0.941 | 77 | 395 | ||
16 | B1 | 1133 | 1092 | 0.964 | 77 | 396 | ||
17 | B1 | 1006 | 980 | 0.975 | 77 | 397 | ||
18 | B1 | 774 | 737 | 0.952 | 77 | 398 | ||
19 | B2 | 3186 | 3044 | 0.955 | 77 | 399 | ||
20 | B2 | 3078 | 2969 | 0.965 | 77 | 400 | ||
21 | B2 | 1486 | 1485 | 0.999 | 77 | 401 | ||
22 | B2 | 1333 | 1261 | 0.946 | 77 | 402 | ||
23 | B2 | 1109 | 1081 | 0.975 | 77 | 403 | ||
24 | B2 | 950 | 935 | 0.985 | 77 | 404 | ||
C3H6O | 2-Propen-1-ol | 1 | A | 3903 | 3675 | 0.942 | 78 | 405 |
2 | A | 3241 | 3102 | 0.957 | 78 | 406 | ||
3 | A | 3169 | 3022 | 0.953 | 78 | 407 | ||
4 | A | 3149 | 2995 | 0.951 | 78 | 408 | ||
5 | A | 3022 | 2934 | 0.971 | 78 | 409 | ||
6 | A | 2979 | 2866 | 0.962 | 78 | 410 | ||
7 | A | 1738 | 1654 | 0.952 | 78 | 411 | ||
8 | A | 1505 | 1453 | 0.965 | 78 | 412 | ||
9 | A | 1473 | 1414 | 0.960 | 78 | 413 | ||
10 | A | 1421 | 1384 | 0.973 | 78 | 414 | ||
11 | A | 1309 | 1320 | 1.009 | 78 | 415 | ||
12 | A | 1284 | 1293 | 1.007 | 78 | 416 | ||
13 | A | 1243 | 1191 | 0.958 | 78 | 417 | ||
14 | A | 1165 | 1132 | 0.971 | 78 | 418 | ||
15 | A | 1101 | 1110 | 1.008 | 78 | 419 | ||
16 | A | 1039 | 1038 | 0.999 | 78 | 420 | ||
17 | A | 970 | 995 | 1.025 | 78 | 421 | ||
18 | A | 955 | 919 | 0.963 | 78 | 422 | ||
19 | A | 924 | 885 | 0.958 | 78 | 423 | ||
20 | A | 657 | 606 | 0.922 | 78 | 424 | ||
22 | A | 328 | 377 | 1.151 | 78 | 425 | ||
23 | A | 251 | 277 | 1.106 | 78 | 426 | ||
24 | A | 119 | 188 | 1.586 | 78 | 427 | ||
C3H6O | Oxetane | 1 | A1 | 3100 | 2959 | 0.955 | 79 | 428 |
2 | A1 | 3043 | 2930 | 0.963 | 79 | 429 | ||
3 | A1 | 1547 | 1473 | 0.952 | 79 | 430 | ||
4 | A1 | 1488 | 1461 | 0.982 | 79 | 431 | ||
5 | A1 | 1394 | 1342 | 0.963 | 79 | 432 | ||
6 | A1 | 1079 | 1134 | 1.051 | 79 | 433 | ||
7 | A1 | 963 | 1018 | 1.057 | 79 | 434 | ||
8 | A1 | 822 | 908 | 1.104 | 79 | 435 | ||
9 | A2 | 3081 | 3000 | 0.974 | 79 | 436 | ||
10 | A2 | 1242 | 1283 | 1.033 | 79 | 437 | ||
11 | A2 | 1174 | 1185 | 1.010 | 79 | 438 | ||
12 | A2 | 845 | 986 | 1.167 | 79 | 439 | ||
13 | B1 | 3159 | 3007 | 0.952 | 79 | 440 | ||
14 | B1 | 3080 | 2940 | 0.955 | 79 | 441 | ||
15 | B1 | 1203 | 1225 | 1.018 | 79 | 442 | ||
16 | B1 | 1159 | 1142 | 0.986 | 79 | 443 | ||
17 | B1 | 771 | 836 | 1.084 | 79 | 444 | ||
18 | B1 | 75 | 90 | 1.194 | 79 | 445 | ||
19 | B2 | 3032 | 2966 | 0.978 | 79 | 446 | ||
20 | B2 | 1516 | 1508 | 0.994 | 79 | 447 | ||
21 | B2 | 1324 | 1458 | 1.101 | 79 | 448 | ||
22 | B2 | 1271 | 1363 | 1.072 | 79 | 449 | ||
23 | B2 | 1080 | 1228 | 1.137 | 79 | 450 | ||
24 | B2 | 972 | 936 | 0.963 | 79 | 451 | ||
CH3OCH2CN | Methoxyacetonitrile | 1 | A | 3163 | 3018 | 0.954 | 80 | 452 |
2 | A | 3123 | 2985 | 0.956 | 80 | 453 | ||
3 | A | 3073 | 2958 | 0.962 | 80 | 454 | ||
4 | A | 3010 | 2945 | 0.978 | 80 | 455 | ||
5 | A | 3007 | 2922 | 0.972 | 80 | 456 | ||
6 | A | 2383 | 2245 | 0.942 | 80 | 457 | ||
7 | A | 1504 | 1472 | 0.979 | 80 | 458 | ||
8 | A | 1486 | 1452 | 0.977 | 80 | 459 | ||
9 | A | 1480 | 1439 | 0.973 | 80 | 460 | ||
10 | A | 1464 | 1431 | 0.978 | 80 | 461 | ||
11 | A | 1389 | 1368 | 0.985 | 80 | 462 | ||
12 | A | 1316 | 1287 | 0.978 | 80 | 463 | ||
13 | A | 1228 | 1199 | 0.976 | 80 | 464 | ||
14 | A | 1185 | 1161 | 0.980 | 80 | 465 | ||
15 | A | 1177 | 1127 | 0.958 | 80 | 466 | ||
16 | A | 1031 | 1016 | 0.985 | 80 | 467 | ||
17 | A | 970 | 925 | 0.954 | 80 | 468 | ||
18 | A | 915 | 890 | 0.972 | 80 | 469 | ||
19 | A | 611 | 586 | 0.959 | 80 | 470 | ||
20 | A | 390 | 404 | 1.035 | 80 | 471 | ||
21 | A | 371 | 347 | 0.936 | 80 | 472 | ||
22 | A | 256 | 243 | 0.949 | 80 | 473 | ||
23 | A | 177 | 170 | 0.960 | 80 | 474 | ||
24 | A | 118 | 113 | 0.958 | 80 | 475 | ||
CH3CHClCH3 | Propane, 2-chloro- | 1 | A' | 3153 | 3005 | 0.953 | 81 | 476 |
2 | A' | 3134 | 2955 | 0.943 | 81 | 477 | ||
3 | A' | 3104 | 2927 | 0.943 | 81 | 478 | ||
4 | A' | 3054 | 2878 | 0.942 | 81 | 479 | ||
5 | A' | 1501 | 1472 | 0.980 | 81 | 480 | ||
6 | A' | 1487 | 1454 | 0.977 | 81 | 481 | ||
7 | A' | 1416 | 1390 | 0.982 | 81 | 482 | ||
8 | A' | 1296 | 1270 | 0.980 | 81 | 483 | ||
9 | A' | 1186 | 1163 | 0.980 | 81 | 484 | ||
10 | A' | 1084 | 1065 | 0.983 | 81 | 485 | ||
11 | A' | 911 | 888 | 0.975 | 81 | 486 | ||
12 | A' | 635 | 633 | 0.997 | 81 | 487 | ||
13 | A' | 422 | 418 | 0.990 | 81 | 488 | ||
14 | A' | 339 | 336 | 0.991 | 81 | 489 | ||
15 | A' | 274 | 253 | 0.923 | 81 | 490 | ||
16 | A" | 3149 | 2997 | 0.952 | 81 | 491 | ||
17 | A" | 3126 | 2985 | 0.955 | 81 | 492 | ||
18 | A" | 3050 | 2947 | 0.966 | 81 | 493 | ||
19 | A" | 1480 | 1472 | 0.995 | 81 | 494 | ||
20 | A" | 1474 | 1454 | 0.987 | 81 | 495 | ||
21 | A" | 1405 | 1377 | 0.980 | 81 | 496 | ||
22 | A" | 1355 | 1334 | 0.984 | 81 | 497 | ||
23 | A" | 1164 | 1123 | 0.965 | 81 | 498 | ||
24 | A" | 954 | 972 | 1.019 | 81 | 499 | ||
25 | A" | 940 | 936 | 0.996 | 81 | 500 | ||
26 | A" | 324 | 317 | 0.977 | 81 | 501 | ||
27 | A" | 245 | 276 | 1.124 | 81 | 502 | ||
C4H8 | cyclobutane | 1 | A1 | 3108 | 2951 | 0.949 | 82 | 503 |
2 | A1 | 3073 | 2862 | 0.931 | 82 | 504 | ||
3 | A1 | 1519 | 1468 | 0.966 | 82 | 505 | ||
4 | A1 | 1172 | 1153 | 0.984 | 82 | 506 | ||
5 | A1 | 1045 | 1004 | 0.961 | 82 | 507 | ||
6 | A1 | 208 | 199 | 0.958 | 82 | 508 | ||
7 | A2 | 1251 | 1260 | 1.007 | 82 | 509 | ||
8 | A2 | 966 | 941 | 0.974 | 82 | 510 | ||
9 | B1 | 1260 | 1231 | 0.977 | 82 | 511 | ||
10 | B1 | 1170 | 1142 | 0.976 | 82 | 512 | ||
11 | B1 | 968 | 928 | 0.959 | 82 | 513 | ||
12 | B2 | 3139 | 2973 | 0.947 | 82 | 514 | ||
13 | B2 | 3066 | 2934 | 0.957 | 82 | 515 | ||
14 | B2 | 1483 | 1440 | 0.971 | 82 | 516 | ||
15 | B2 | 896 | 883 | 0.986 | 82 | 517 | ||
16 | B2 | 629 | 625 | 0.994 | 82 | 518 | ||
17 | E | 3122 | 2959 | 0.948 | 82 | 519 | ||
18 | E | 3067 | 2862 | 0.933 | 82 | 520 | ||
19 | E | 1476 | 1441 | 0.976 | 82 | 521 | ||
20 | E | 1291 | 1252 | 0.970 | 82 | 522 | ||
21 | E | 1253 | 1217 | 0.971 | 82 | 523 | ||
22 | E | 935 | 893 | 0.955 | 82 | 524 | ||
23 | E | 756 | 746 | 0.986 | 82 | 525 | ||
CH3CH2CH2CN | Butanenitrile | 1 | A' | 3134 | 2977 | 0.950 | 83 | 526 |
2 | A' | 3070 | 2895 | 0.943 | 83 | 527 | ||
3 | A' | 3057 | 2888 | 0.945 | 83 | 528 | ||
4 | A' | 3048 | 2883 | 0.946 | 83 | 529 | ||
5 | A' | 2387 | 2263 | 0.948 | 83 | 530 | ||
6 | A' | 1504 | 1472 | 0.979 | 83 | 531 | ||
7 | A' | 1490 | 1457 | 0.978 | 83 | 532 | ||
8 | A' | 1464 | 1438 | 0.982 | 83 | 533 | ||
9 | A' | 1415 | 1393 | 0.984 | 83 | 534 | ||
10 | A' | 1387 | 1346 | 0.971 | 83 | 535 | ||
11 | A' | 1300 | 1334 | 1.026 | 83 | 536 | ||
12 | A' | 1121 | 1100 | 0.981 | 83 | 537 | ||
13 | A' | 1070 | 1053 | 0.984 | 83 | 538 | ||
14 | A' | 979 | 920 | 0.940 | 83 | 539 | ||
15 | A' | 891 | 842 | 0.945 | 83 | 540 | ||
16 | A' | 544 | 551 | 1.013 | 83 | 541 | ||
17 | A' | 350 | 358 | 1.023 | 83 | 542 | ||
18 | A' | 167 | 83 | 543 | ||||
19 | A" | 3130 | 2986 | 0.954 | 83 | 544 | ||
20 | A" | 3110 | 2964 | 0.953 | 83 | 545 | ||
21 | A" | 3092 | 2950 | 0.954 | 83 | 546 | ||
22 | A" | 1497 | 1469 | 0.981 | 83 | 547 | ||
23 | A" | 1329 | 1267 | 0.954 | 83 | 548 | ||
24 | A" | 1258 | 1234 | 0.981 | 83 | 549 | ||
25 | A" | 1126 | 1083 | 0.962 | 83 | 550 | ||
26 | A" | 874 | 871 | 0.997 | 83 | 551 | ||
27 | A" | 744 | 764 | 1.026 | 83 | 552 | ||
28 | A" | 399 | 370 | 0.928 | 83 | 553 | ||
29 | A" | 250 | 83 | 554 | ||||
30 | A" | 100 | 83 | 555 |
300 | |||||||||||||||||||||||||||||||||||||||||||
250 | |||||||||||||||||||||||||||||||||||||||||||
200 | |||||||||||||||||||||||||||||||||||||||||||
150 | |||||||||||||||||||||||||||||||||||||||||||
100 | |||||||||||||||||||||||||||||||||||||||||||
50 | |||||||||||||||||||||||||||||||||||||||||||
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 |