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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 | ||
0.957 ± 0.042 | 84 | 570 | cccbdb |
Formula | Name | Mode | Symmetry | Frequency | Count | |||
---|---|---|---|---|---|---|---|---|
Theory | Experiment | ratio | molecules | vibrations | ||||
H2 | Hydrogen diatomic | 1 | Σg | 4451 | 4161 | 0.935 | 1 | 1 |
LiH | Lithium Hydride | 1 | Σ | 1369 | 1360 | 0.993 | 2 | 2 |
Li2 | Lithium diatomic | 1 | Σg | 338 | 346 | 1.026 | 3 | 3 |
NaH | sodium hydride | 1 | Σ | 1165 | 1133 | 0.973 | 4 | 4 |
Na2 | Sodium diatomic | 1 | Σg | 158 | 158 | 0.996 | 5 | 5 |
BeH | beryllium monohydride | 1 | Σ | 2021 | 1987 | 0.983 | 6 | 6 |
BH | Boron monohydride | 1 | Σ | 2242 | 2269 | 1.012 | 7 | 7 |
C2 | Carbon diatomic | 1 | Σg | 1878 | 1827 | 0.973 | 8 | 8 |
SiH | Silylidyne | 1 | Σ | 1909 | 1971 | 1.032 | 9 | 9 |
CN | Cyano radical | 1 | Σ | 2114 | 2042 | 0.966 | 10 | 10 |
N2 | Nitrogen diatomic | 1 | Σg | 2392 | 2330 | 0.974 | 11 | 11 |
1 | Σg | 1785 | 1733 | 0.971 | 11 | 12 | ||
P2 | Phosphorus diatomic | 1 | Σg | 745 | 775 | 1.040 | 12 | 13 |
OH | Hydroxyl radical | 1 | Σ | 3532 | 3570 | 1.011 | 13 | 14 |
LiO | lithium oxide | 1 | Σ | 828 | 799 | 0.965 | 14 | 15 |
BeO | beryllium oxide | 1 | Σ | 1476 | 1435 | 0.972 | 15 | 16 |
CO | Carbon monoxide | 1 | Σ | 2092 | 2143 | 1.024 | 16 | 17 |
1 | Σ | 1700 | 16 | 18 | ||||
NaO | sodium monoxide | 1 | Σ | 480 | 17 | 19 | ||
HS | Mercapto radical | 1 | Σ | 2534 | 2599 | 1.026 | 18 | 20 |
SO | Sulfur monoxide | 1 | Σ | 997 | 1138 | 1.141 | 19 | 21 |
1 | Σ | 992 | 1054 | 1.062 | 19 | 22 | ||
HF | Hydrogen fluoride | 1 | Σ | 3808 | 3961 | 1.040 | 20 | 23 |
LiF | lithium fluoride | 1 | Σ | 971 | 896 | 0.923 | 21 | 24 |
F2 | Fluorine diatomic | 1 | Σg | 1021 | 894 | 0.875 | 22 | 25 |
NaF | sodium fluoride | 1 | Σ | 549 | 529 | 0.964 | 23 | 26 |
SiF | silicon monofluoride | 1 | Σ | 779 | 848 | 1.088 | 24 | 27 |
SF | Monosulfur monofluoride | 1 | Σ | 782 | 829 | 1.059 | 25 | 28 |
HCl | Hydrogen chloride | 1 | Σ | 2781 | 2886 | 1.038 | 26 | 29 |
LiCl | lithium chloride | 1 | Σ | 597 | 634 | 1.062 | 27 | 30 |
NaCl | Sodium Chloride | 1 | Σ | 343 | 361 | 1.052 | 28 | 31 |
AlCl | Aluminum monochloride | 1 | Σ | 413 | 478 | 1.155 | 29 | 32 |
SCl | sulfur monochloride | 1 | Σ | 488 | 577 | 1.183 | 30 | 33 |
Cl2 | Chlorine diatomic | 1 | Σg | 484 | 554 | 1.145 | 31 | 34 |
BeH2 | beryllium dihydride | 2 | Σu | 2254 | 2159 | 0.958 | 32 | 35 |
3 | Πu | 743 | 698 | 0.939 | 32 | 36 | ||
MgH2 | magnesium dihydride | 2 | Σu | 1611 | 1572 | 0.976 | 33 | 37 |
3 | Πu | 469 | 440 | 0.938 | 33 | 38 | ||
SiH2 | silicon dihydride | 1 | A1 | 1944 | 1996 | 1.026 | 34 | 39 |
2 | A1 | 1001 | 999 | 0.998 | 34 | 40 | ||
3 | B2 | 1959 | 1993 | 1.017 | 34 | 41 | ||
HCN | Hydrogen cyanide | 1 | Σ | 3523 | 3312 | 0.940 | 35 | 42 |
2 | Σ | 2172 | 2089 | 0.962 | 35 | 43 | ||
3 | Π | 791 | 712 | 0.900 | 35 | 44 | ||
H2O | Water | 1 | A1 | 3680 | 3657 | 0.994 | 36 | 45 |
2 | A1 | 1628 | 1595 | 0.979 | 36 | 46 | ||
3 | B2 | 3849 | 3756 | 0.976 | 36 | 47 | ||
HBO | Boron hydride oxide | 1 | Σ | 2952 | 2850 | 0.965 | 37 | 48 |
2 | Σ | 1795 | 1826 | 1.017 | 37 | 49 | ||
3 | Π | 766 | 756 | 0.987 | 37 | 50 | ||
HO2 | Hydroperoxy radical | 1 | A' | 3507 | 3436 | 0.980 | 38 | 51 |
2 | A' | 1406 | 1392 | 0.990 | 38 | 52 | ||
3 | A' | 1041 | 1098 | 1.055 | 38 | 53 | ||
CO2 | Carbon dioxide | 1 | Σg | 1305 | 1333 | 1.022 | 39 | 54 |
2 | Σu | 2326 | 2349 | 1.010 | 39 | 55 | ||
3 | Πu | 577 | 667 | 1.155 | 39 | 56 | ||
N2O | Nitrous oxide | 1 | Σ | 2253 | 2224 | 0.987 | 40 | 57 |
2 | Σ | 1252 | 1285 | 1.026 | 40 | 58 | ||
3 | Π | 471 | 589 | 1.251 | 40 | 59 | ||
H2S | Hydrogen sulfide | 1 | A1 | 2545 | 2615 | 1.027 | 41 | 60 |
2 | A1 | 1195 | 1183 | 0.990 | 41 | 61 | ||
3 | B2 | 2584 | 2626 | 1.016 | 41 | 62 | ||
SO2 | Sulfur dioxide | 1 | A1 | 932 | 1151 | 1.235 | 42 | 63 |
2 | A1 | 399 | 518 | 1.297 | 42 | 64 | ||
3 | B2 | 1042 | 1362 | 1.307 | 42 | 65 | ||
BH3 | boron trihydride | 2 | A2" | 1142 | 1148 | 1.005 | 43 | 66 |
3 | E' | 2719 | 2602 | 0.957 | 43 | 67 | ||
4 | E' | 1202 | 1197 | 0.995 | 43 | 68 | ||
AlH3 | aluminum trihydride | 1 | A1' | 1864 | 1900 | 1.019 | 44 | 69 |
2 | A2" | 681 | 698 | 1.024 | 44 | 70 | ||
3 | E' | 1888 | 1883 | 0.997 | 44 | 71 | ||
4 | E' | 735 | 783 | 1.066 | 44 | 72 | ||
C2H2 | Acetylene | 1 | Σg | 3580 | 3374 | 0.942 | 45 | 73 |
2 | Σg | 2083 | 1974 | 0.948 | 45 | 74 | ||
3 | Σu | 3470 | 3289 | 0.948 | 45 | 75 | ||
4 | Πg | 690 | 612 | 0.887 | 45 | 76 | ||
5 | Πu | 796 | 730 | 0.917 | 45 | 77 | ||
SiH3 | Silyl radical | 1 | A1 | 2147 | 2136 | 0.995 | 46 | 78 |
2 | A1 | 679 | 728 | 1.072 | 46 | 79 | ||
3 | E | 2204 | 2185 | 0.992 | 46 | 80 | ||
4 | E | 897 | 922 | 1.028 | 46 | 81 | ||
NH3 | Ammonia | 1 | A1 | 3629 | 3337 | 0.919 | 47 | 82 |
2 | A1 | 399 | 950 | 2.379 | 47 | 83 | ||
3 | E | 3841 | 3444 | 0.897 | 47 | 84 | ||
4 | E | 1682 | 1627 | 0.967 | 47 | 85 | ||
C2N2 | Cyanogen | 1 | Σg | 2456 | 2330 | 0.949 | 48 | 86 |
2 | Σg | 905 | 846 | 0.935 | 48 | 87 | ||
3 | Σu | 2240 | 2158 | 0.963 | 48 | 88 | ||
4 | Πg | 583 | 503 | 0.863 | 48 | 89 | ||
5 | Πu | 239 | 234 | 0.978 | 48 | 90 | ||
PH3 | Phosphine | 1 | A1 | 2288 | 2323 | 1.015 | 49 | 91 |
2 | A1 | 998 | 992 | 0.994 | 49 | 92 | ||
3 | E | 2327 | 2328 | 1.000 | 49 | 93 | ||
4 | E | 1144 | 1118 | 0.977 | 49 | 94 | ||
H2CO | Formaldehyde | 1 | A1 | 2992 | 2782 | 0.930 | 50 | 95 |
2 | A1 | 1772 | 1746 | 0.985 | 50 | 96 | ||
3 | A1 | 1570 | 1500 | 0.956 | 50 | 97 | ||
4 | B1 | 1213 | 1167 | 0.962 | 50 | 98 | ||
5 | B2 | 3068 | 2843 | 0.927 | 50 | 99 | ||
6 | B2 | 1280 | 1249 | 0.975 | 50 | 100 | ||
H2O2 | Hydrogen peroxide | 1 | A | 3662 | 3599 | 0.983 | 51 | 101 |
2 | A | 1517 | 1402 | 0.924 | 51 | 102 | ||
3 | A | 906 | 877 | 0.968 | 51 | 103 | ||
4 | A | 48 | 371 | 7.704 | 51 | 104 | ||
5 | B | 3680 | 3608 | 0.980 | 51 | 105 | ||
6 | B | 1181 | 1266 | 1.072 | 51 | 106 | ||
H2CS | Thioformaldehyde | 1 | A1 | 3148 | 2971 | 0.944 | 52 | 107 |
2 | A1 | 1537 | 1456 | 0.947 | 52 | 108 | ||
3 | A1 | 1053 | 1059 | 1.005 | 52 | 109 | ||
4 | B1 | 1053 | 990 | 0.940 | 52 | 110 | ||
5 | B2 | 3254 | 3025 | 0.929 | 52 | 111 | ||
6 | B2 | 1044 | 991 | 0.949 | 52 | 112 | ||
H2S2 | Disulfane | 1 | A | 2528 | 2556 | 1.011 | 53 | 113 |
2 | A | 843 | 882 | 1.047 | 53 | 114 | ||
3 | A | 450 | 515 | 1.144 | 53 | 115 | ||
4 | A | 357 | 417 | 1.170 | 53 | 116 | ||
5 | B | 2529 | 2559 | 1.012 | 53 | 117 | ||
6 | B | 822 | 878 | 1.068 | 53 | 118 | ||
BF3 | Borane, trifluoro- | 1 | A1' | 831 | 888 | 1.069 | 54 | 119 |
2 | A2" | 631 | 691 | 1.096 | 54 | 120 | ||
3 | E' | 1427 | 1449 | 1.015 | 54 | 121 | ||
4 | E' | 442 | 480 | 1.087 | 54 | 122 | ||
AlF3 | Aluminum trifluoride | 1 | A1' | 654 | 690 | 1.054 | 55 | 123 |
2 | A2" | 268 | 297 | 1.107 | 55 | 124 | ||
3 | E' | 937 | 935 | 0.998 | 55 | 125 | ||
4 | E' | 252 | 263 | 1.042 | 55 | 126 | ||
ClF3 | Chlorine trifluoride | 1 | A1 | 662 | 752 | 1.137 | 56 | 127 |
2 | A1 | 479 | 529 | 1.104 | 56 | 128 | ||
3 | A1 | 224 | 328 | 1.463 | 56 | 129 | ||
4 | B1 | 242 | 328 | 1.354 | 56 | 130 | ||
5 | B2 | 700 | 702 | 1.002 | 56 | 131 | ||
6 | B2 | 310 | 442 | 1.424 | 56 | 132 | ||
CH4 | Methane | 1 | A1 | 3063 | 2917 | 0.952 | 57 | 133 |
2 | E | 1605 | 1534 | 0.956 | 57 | 134 | ||
3 | T2 | 3203 | 3019 | 0.943 | 57 | 135 | ||
4 | T2 | 1402 | 1306 | 0.931 | 57 | 136 | ||
SiH4 | Silane | 1 | A1 | 2179 | 2187 | 1.004 | 58 | 137 |
2 | E | 958 | 975 | 1.018 | 58 | 138 | ||
3 | T2 | 2208 | 2191 | 0.992 | 58 | 139 | ||
4 | T2 | 861 | 914 | 1.061 | 58 | 140 | ||
CH3F | Methyl fluoride | 1 | A1 | 3081 | 2930 | 0.951 | 59 | 141 |
2 | A1 | 1520 | 1464 | 0.963 | 59 | 142 | ||
3 | A1 | 1038 | 1049 | 1.011 | 59 | 143 | ||
4 | E | 3183 | 3006 | 0.944 | 59 | 144 | ||
5 | E | 1537 | 1467 | 0.955 | 59 | 145 | ||
6 | E | 1171 | 1182 | 1.009 | 59 | 146 | ||
SiH2Cl2 | dichlorosilane | 1 | A1 | 2232 | 2224 | 0.997 | 60 | 147 |
2 | A1 | 892 | 954 | 1.070 | 60 | 148 | ||
3 | A1 | 465 | 527 | 1.134 | 60 | 149 | ||
4 | A1 | 160 | 188 | 1.172 | 60 | 150 | ||
5 | A2 | 665 | 710 | 1.068 | 60 | 151 | ||
6 | B1 | 2270 | 2237 | 0.986 | 60 | 152 | ||
7 | B1 | 540 | 602 | 1.114 | 60 | 153 | ||
8 | B2 | 825 | 876 | 1.062 | 60 | 154 | ||
9 | B2 | 526 | 590 | 1.121 | 60 | 155 | ||
C2H4 | Ethylene | 1 | Ag | 3196 | 3026 | 0.947 | 61 | 156 |
2 | Ag | 1727 | 1623 | 0.940 | 61 | 157 | ||
3 | Ag | 1421 | 1342 | 0.945 | 61 | 158 | ||
4 | Au | 1079 | 1023 | 0.948 | 61 | 159 | ||
5 | B1u | 3175 | 2989 | 0.941 | 61 | 160 | ||
6 | B1u | 1517 | 1444 | 0.952 | 61 | 161 | ||
7 | B2g | 1017 | 940 | 0.924 | 61 | 162 | ||
8 | B2u | 3288 | 3105 | 0.944 | 61 | 163 | ||
9 | B2u | 860 | 826 | 0.960 | 61 | 164 | ||
10 | B3g | 3258 | 3086 | 0.947 | 61 | 165 | ||
11 | B3g | 1271 | 1217 | 0.957 | 61 | 166 | ||
12 | B3u | 1009 | 949 | 0.941 | 61 | 167 | ||
C4H2 | Diacetylene | 6 | Πg | 773 | 627 | 0.811 | 62 | 168 |
7 | Πg | 623 | 482 | 0.774 | 62 | 169 | ||
8 | Πu | 704 | 630 | 0.895 | 62 | 170 | ||
9 | Πu | 248 | 231 | 0.930 | 62 | 171 | ||
N2H4 | Hydrazine | 1 | A | 3711 | 3398 | 0.916 | 63 | 172 |
2 | A | 3563 | 3329 | 0.934 | 63 | 173 | ||
3 | A | 1749 | 1642 | 0.939 | 63 | 174 | ||
4 | A | 1305 | 1275 | 0.977 | 63 | 175 | ||
5 | A | 1211 | 1076 | 0.888 | 63 | 176 | ||
6 | A | 689 | 780 | 1.133 | 63 | 177 | ||
7 | A | 430 | 377 | 0.876 | 63 | 178 | ||
8 | B | 3713 | 3350 | 0.902 | 63 | 179 | ||
9 | B | 3575 | 3314 | 0.927 | 63 | 180 | ||
10 | B | 1742 | 1628 | 0.934 | 63 | 181 | ||
11 | B | 1292 | 1275 | 0.987 | 63 | 182 | ||
12 | B | 523 | 966 | 1.847 | 63 | 183 | ||
CH3OH | Methyl alcohol | 1 | A' | 3706 | 3681 | 0.993 | 64 | 184 |
2 | A' | 3189 | 3000 | 0.941 | 64 | 185 | ||
3 | A' | 3033 | 2844 | 0.938 | 64 | 186 | ||
4 | A' | 1553 | 1477 | 0.951 | 64 | 187 | ||
5 | A' | 1516 | 1455 | 0.960 | 64 | 188 | ||
6 | A' | 1379 | 1345 | 0.975 | 64 | 189 | ||
7 | A' | 1089 | 1060 | 0.973 | 64 | 190 | ||
8 | A' | 1024 | 1033 | 1.009 | 64 | 191 | ||
9 | A" | 3097 | 2960 | 0.956 | 64 | 192 | ||
10 | A" | 1543 | 1477 | 0.957 | 64 | 193 | ||
11 | A" | 1168 | 1165 | 0.997 | 64 | 194 | ||
12 | A" | 346 | 200 | 0.578 | 64 | 195 | ||
CHONH2 | formamide | 1 | A' | 3782 | 3564 | 0.942 | 65 | 196 |
2 | A' | 3635 | 3439 | 0.946 | 65 | 197 | ||
3 | A' | 3050 | 2854 | 0.936 | 65 | 198 | ||
4 | A' | 1778 | 1754 | 0.987 | 65 | 199 | ||
5 | A' | 1680 | 1577 | 0.938 | 65 | 200 | ||
6 | A' | 1442 | 1390 | 0.964 | 65 | 201 | ||
7 | A' | 1319 | 1258 | 0.954 | 65 | 202 | ||
8 | A' | 1091 | 1046 | 0.959 | 65 | 203 | ||
9 | A' | 572 | 581 | 1.017 | 65 | 204 | ||
10 | A" | 1062 | 1021 | 0.961 | 65 | 205 | ||
11 | A" | 696 | 603 | 0.866 | 65 | 206 | ||
12 | A" | 555 | 289 | 0.520 | 65 | 207 | ||
CH3SH | Methanethiol | 1 | A' | 3230 | 3000 | 0.929 | 66 | 208 |
2 | A' | 3111 | 2931 | 0.942 | 66 | 209 | ||
3 | A' | 2540 | 2597 | 1.023 | 66 | 210 | ||
4 | A' | 1527 | 1475 | 0.966 | 66 | 211 | ||
5 | A' | 1409 | 1335 | 0.947 | 66 | 212 | ||
6 | A' | 1106 | 1074 | 0.971 | 66 | 213 | ||
7 | A' | 796 | 803 | 1.009 | 66 | 214 | ||
8 | A' | 686 | 708 | 1.033 | 66 | 215 | ||
9 | A" | 3224 | 3000 | 0.931 | 66 | 216 | ||
10 | A" | 1523 | 1430 | 0.939 | 66 | 217 | ||
11 | A" | 1006 | 976 | 0.970 | 66 | 218 | ||
B2Cl4 | Diboron tetrachloride | 1 | A1 | 1163 | 1122 | 0.965 | 67 | 219 |
2 | A1 | 394 | 401 | 1.017 | 67 | 220 | ||
3 | A1 | 176 | 176 | 1.000 | 67 | 221 | ||
5 | B2 | 705 | 728 | 1.032 | 67 | 222 | ||
6 | B2 | 295 | 289 | 0.981 | 67 | 223 | ||
7 | E | 890 | 917 | 1.031 | 67 | 224 | ||
8 | E | 494 | 512 | 1.037 | 67 | 225 | ||
9 | E | 102 | 104 | 1.017 | 67 | 226 | ||
CH3NH2 | methyl amine | 1 | A' | 3614 | 3361 | 0.930 | 68 | 227 |
2 | A' | 3097 | 2961 | 0.956 | 68 | 228 | ||
3 | A' | 2968 | 2820 | 0.950 | 68 | 229 | ||
4 | A' | 1724 | 1623 | 0.942 | 68 | 230 | ||
5 | A' | 1546 | 1473 | 0.953 | 68 | 231 | ||
6 | A' | 1508 | 1430 | 0.948 | 68 | 232 | ||
7 | A' | 1176 | 1130 | 0.961 | 68 | 233 | ||
8 | A' | 1129 | 1044 | 0.925 | 68 | 234 | ||
9 | A' | 560 | 780 | 1.393 | 68 | 235 | ||
10 | A" | 3735 | 3427 | 0.917 | 68 | 236 | ||
11 | A" | 3148 | 2985 | 0.948 | 68 | 237 | ||
12 | A" | 1568 | 1485 | 0.947 | 68 | 238 | ||
13 | A" | 1351 | 1335 | 0.988 | 68 | 239 | ||
14 | A" | 986 | 68 | 240 | ||||
15 | A" | 280 | 268 | 0.957 | 68 | 241 | ||
CH2N4 | 1H-Tetrazole | 1 | A' | 3746 | 3447 | 0.920 | 69 | 242 |
2 | A' | 3384 | 3102 | 0.917 | 69 | 243 | ||
3 | A' | 1506 | 1441 | 0.957 | 69 | 244 | ||
4 | A' | 1436 | 1384 | 0.964 | 69 | 245 | ||
5 | A' | 1264 | 1259 | 0.996 | 69 | 246 | ||
6 | A' | 1222 | 1159 | 0.949 | 69 | 247 | ||
7 | A' | 1162 | 1084 | 0.933 | 69 | 248 | ||
8 | A' | 1051 | 1015 | 0.966 | 69 | 249 | ||
9 | A' | 1023 | 1002 | 0.980 | 69 | 250 | ||
10 | A' | 975 | 969 | 0.994 | 69 | 251 | ||
11 | A' | 894 | 925 | 1.035 | 69 | 252 | ||
12 | A" | 894 | 906 | 1.013 | 69 | 253 | ||
13 | A" | 752 | 663 | 0.881 | 69 | 254 | ||
14 | A" | 727 | 658 | 0.905 | 69 | 255 | ||
15 | A" | 681 | 578 | 0.849 | 69 | 256 | ||
C2H6 | Ethane | 1 | A1g | 3065 | 2954 | 0.964 | 70 | 257 |
2 | A1g | 1467 | 1388 | 0.946 | 70 | 258 | ||
3 | A1g | 1042 | 995 | 0.955 | 70 | 259 | ||
4 | A1u | 306 | 289 | 0.943 | 70 | 260 | ||
5 | A2u | 3063 | 2896 | 0.946 | 70 | 261 | ||
6 | A2u | 1465 | 1379 | 0.941 | 70 | 262 | ||
7 | Eg | 3133 | 2969 | 0.948 | 70 | 263 | ||
8 | Eg | 1550 | 1468 | 0.947 | 70 | 264 | ||
9 | Eg | 1256 | 1190 | 0.948 | 70 | 265 | ||
10 | Eu | 3160 | 2985 | 0.945 | 70 | 266 | ||
11 | Eu | 1553 | 1469 | 0.946 | 70 | 267 | ||
12 | Eu | 859 | 822 | 0.956 | 70 | 268 | ||
C3H5 | Allyl radical | 1 | A1 | 3299 | 3114 | 0.944 | 71 | 269 |
2 | A1 | 3195 | 3048 | 0.954 | 71 | 270 | ||
4 | A1 | 1554 | 1488 | 0.958 | 71 | 271 | ||
5 | A1 | 1305 | 1245 | 0.954 | 71 | 272 | ||
6 | A1 | 1063 | 1066 | 1.003 | 71 | 273 | ||
7 | A1 | 436 | 427 | 0.978 | 71 | 274 | ||
9 | A2 | 560 | 549 | 0.980 | 71 | 275 | ||
10 | B1 | 1033 | 968 | 0.937 | 71 | 276 | ||
11 | B1 | 850 | 802 | 0.944 | 71 | 277 | ||
12 | B1 | 544 | 518 | 0.953 | 71 | 278 | ||
13 | B2 | 3295 | 3105 | 0.942 | 71 | 279 | ||
14 | B2 | 3189 | 3016 | 0.946 | 71 | 280 | ||
15 | B2 | 1545 | 1463 | 0.947 | 71 | 281 | ||
16 | B2 | 1466 | 1389 | 0.948 | 71 | 282 | ||
17 | B2 | 1258 | 1182 | 0.939 | 71 | 283 | ||
C3H3NO | Oxazole | 1 | A' | 3396 | 3170 | 0.934 | 72 | 284 |
2 | A' | 3383 | 3144 | 0.929 | 72 | 285 | ||
3 | A' | 3355 | 3141 | 0.936 | 72 | 286 | ||
4 | A' | 1577 | 1537 | 0.974 | 72 | 287 | ||
5 | A' | 1524 | 1504 | 0.987 | 72 | 288 | ||
6 | A' | 1359 | 1324 | 0.975 | 72 | 289 | ||
7 | A' | 1275 | 1252 | 0.982 | 72 | 290 | ||
8 | A' | 1174 | 1139 | 0.970 | 72 | 291 | ||
9 | A' | 1107 | 1086 | 0.981 | 72 | 292 | ||
10 | A' | 1060 | 1078 | 1.017 | 72 | 293 | ||
11 | A' | 1053 | 1046 | 0.993 | 72 | 294 | ||
12 | A' | 920 | 899 | 0.978 | 72 | 295 | ||
13 | A' | 914 | 854 | 0.934 | 72 | 296 | ||
14 | A" | 921 | 907 | 0.984 | 72 | 297 | ||
15 | A" | 848 | 830 | 0.979 | 72 | 298 | ||
16 | A" | 799 | 750 | 0.939 | 72 | 299 | ||
17 | A" | 669 | 647 | 0.967 | 72 | 300 | ||
18 | A" | 627 | 607 | 0.968 | 72 | 301 | ||
C3H6 | Cyclopropane | 1 | A1' | 3193 | 3038 | 0.951 | 73 | 302 |
2 | A1' | 1555 | 1479 | 0.951 | 73 | 303 | ||
3 | A1' | 1252 | 1188 | 0.949 | 73 | 304 | ||
4 | A1" | 1172 | 1126 | 0.961 | 73 | 305 | ||
5 | A2' | 1156 | 1070 | 0.926 | 73 | 306 | ||
6 | A2" | 3288 | 3103 | 0.944 | 73 | 307 | ||
7 | A2" | 883 | 854 | 0.967 | 73 | 308 | ||
8 | E' | 3181 | 3025 | 0.951 | 73 | 309 | ||
9 | E' | 1520 | 1438 | 0.946 | 73 | 310 | ||
10 | E' | 1108 | 1029 | 0.928 | 73 | 311 | ||
11 | E' | 917 | 866 | 0.944 | 73 | 312 | ||
12 | E" | 3265 | 3082 | 0.944 | 73 | 313 | ||
13 | E" | 1243 | 1188 | 0.955 | 73 | 314 | ||
14 | E" | 777 | 739 | 0.951 | 73 | 315 | ||
CH2CHCH3 | Propene | 1 | A' | 3274 | 3090 | 0.944 | 74 | 316 |
2 | A' | 3185 | 3013 | 0.946 | 74 | 317 | ||
3 | A' | 3173 | 2991 | 0.943 | 74 | 318 | ||
4 | A' | 3149 | 2954 | 0.938 | 74 | 319 | ||
5 | A' | 3049 | 2871 | 0.942 | 74 | 320 | ||
6 | A' | 1752 | 1650 | 0.942 | 74 | 321 | ||
7 | A' | 1539 | 1470 | 0.955 | 74 | 322 | ||
8 | A' | 1492 | 1420 | 0.952 | 74 | 323 | ||
9 | A' | 1460 | 1378 | 0.944 | 74 | 324 | ||
10 | A' | 1363 | 1297 | 0.952 | 74 | 325 | ||
11 | A' | 1230 | 1171 | 0.952 | 74 | 326 | ||
12 | A' | 982 | 963 | 0.981 | 74 | 327 | ||
13 | A' | 957 | 920 | 0.961 | 74 | 328 | ||
14 | A' | 437 | 428 | 0.980 | 74 | 329 | ||
15 | A" | 3116 | 2954 | 0.948 | 74 | 330 | ||
16 | A" | 1527 | 1443 | 0.945 | 74 | 331 | ||
17 | A" | 1108 | 1045 | 0.943 | 74 | 332 | ||
18 | A" | 1050 | 991 | 0.944 | 74 | 333 | ||
19 | A" | 982 | 912 | 0.929 | 74 | 334 | ||
20 | A" | 606 | 578 | 0.953 | 74 | 335 | ||
21 | A" | 204 | 174 | 0.853 | 74 | 336 | ||
C3H4N2 | 1H-Imidazole | 1 | A' | 3727 | 3517 | 0.944 | 75 | 337 |
2 | A' | 3358 | 3143 | 0.936 | 75 | 338 | ||
3 | A' | 3342 | 3123 | 0.934 | 75 | 339 | ||
4 | A' | 3332 | 3110 | 0.933 | 75 | 340 | ||
5 | A' | 1581 | 1448 | 0.916 | 75 | 341 | ||
6 | A' | 1516 | 1404 | 0.926 | 75 | 342 | ||
7 | A' | 1455 | 1328 | 0.913 | 75 | 343 | ||
8 | A' | 1385 | 1265 | 0.913 | 75 | 344 | ||
9 | A' | 1301 | 1188 | 0.913 | 75 | 345 | ||
10 | A' | 1185 | 1098 | 0.926 | 75 | 346 | ||
11 | A' | 1166 | 1062 | 0.911 | 75 | 347 | ||
12 | A' | 1129 | 1013 | 0.897 | 75 | 348 | ||
13 | A' | 1089 | 988 | 0.907 | 75 | 349 | ||
14 | A' | 965 | 923 | 0.956 | 75 | 350 | ||
15 | A' | 928 | 898 | 0.968 | 75 | 351 | ||
16 | A" | 912 | 831 | 0.911 | 75 | 352 | ||
17 | A" | 838 | 758 | 0.905 | 75 | 353 | ||
18 | A" | 775 | 674 | 0.870 | 75 | 354 | ||
19 | A" | 692 | 663 | 0.958 | 75 | 355 | ||
20 | A" | 681 | 621 | 0.912 | 75 | 356 | ||
21 | A" | 649 | 539 | 0.830 | 75 | 357 | ||
CHCCH2CH3 | 1-Butyne | 1 | A' | 3531 | 3332 | 0.944 | 76 | 358 |
2 | A' | 3166 | 2988 | 0.944 | 76 | 359 | ||
3 | A' | 3075 | 76 | 360 | ||||
4 | A' | 3056 | 76 | 361 | ||||
5 | A' | 2251 | 2116 | 0.940 | 76 | 362 | ||
6 | A' | 1550 | 1470 | 0.948 | 76 | 363 | ||
7 | A' | 1528 | 1446 | 0.946 | 76 | 364 | ||
8 | A' | 1460 | 1385 | 0.948 | 76 | 365 | ||
9 | A' | 1387 | 1322 | 0.953 | 76 | 366 | ||
10 | A' | 1124 | 1070 | 0.952 | 76 | 367 | ||
11 | A' | 1064 | 1008 | 0.948 | 76 | 368 | ||
12 | A' | 871 | 840 | 0.965 | 76 | 369 | ||
13 | A' | 704 | 634 | 0.900 | 76 | 370 | ||
14 | A' | 539 | 509 | 0.944 | 76 | 371 | ||
15 | A' | 211 | 197 | 0.932 | 76 | 372 | ||
16 | A" | 3172 | 2988 | 0.942 | 76 | 373 | ||
17 | A" | 3094 | 2939 | 0.950 | 76 | 374 | ||
18 | A" | 1542 | 1462 | 0.948 | 76 | 375 | ||
19 | A" | 1320 | 1261 | 0.956 | 76 | 376 | ||
20 | A" | 1147 | 1090 | 0.950 | 76 | 377 | ||
21 | A" | 821 | 782 | 0.953 | 76 | 378 | ||
22 | A" | 694 | 630 | 0.908 | 76 | 379 | ||
23 | A" | 378 | 344 | 0.909 | 76 | 380 | ||
24 | A" | 223 | 213 | 0.954 | 76 | 381 | ||
C4H6 | Bicyclo[1.1.0]butane | 1 | A1 | 3331 | 3131 | 0.940 | 77 | 382 |
2 | A1 | 3231 | 3044 | 0.942 | 77 | 383 | ||
3 | A1 | 3124 | 2935 | 0.940 | 77 | 384 | ||
4 | A1 | 1565 | 1501 | 0.959 | 77 | 385 | ||
5 | A1 | 1318 | 1266 | 0.961 | 77 | 386 | ||
6 | A1 | 1136 | 1081 | 0.951 | 77 | 387 | ||
7 | A1 | 880 | 839 | 0.953 | 77 | 388 | ||
8 | A1 | 761 | 657 | 0.863 | 77 | 389 | ||
9 | A1 | 442 | 423 | 0.957 | 77 | 390 | ||
10 | A2 | 1211 | 1172 | 0.968 | 77 | 391 | ||
11 | A2 | 1130 | 1063 | 0.941 | 77 | 392 | ||
12 | A2 | 957 | 909 | 0.950 | 77 | 393 | ||
13 | A2 | 866 | 838 | 0.968 | 77 | 394 | ||
14 | B1 | 3312 | 3120 | 0.942 | 77 | 395 | ||
15 | B1 | 1195 | 1110 | 0.929 | 77 | 396 | ||
16 | B1 | 1175 | 1092 | 0.929 | 77 | 397 | ||
17 | B1 | 1040 | 980 | 0.942 | 77 | 398 | ||
18 | B1 | 781 | 737 | 0.943 | 77 | 399 | ||
19 | B2 | 3233 | 3044 | 0.942 | 77 | 400 | ||
20 | B2 | 3127 | 2969 | 0.949 | 77 | 401 | ||
21 | B2 | 1531 | 1485 | 0.969 | 77 | 402 | ||
22 | B2 | 1338 | 1261 | 0.943 | 77 | 403 | ||
23 | B2 | 1115 | 1081 | 0.970 | 77 | 404 | ||
24 | B2 | 978 | 935 | 0.956 | 77 | 405 | ||
C3H6O | 2-Propen-1-ol | 1 | A | 3700 | 3675 | 0.993 | 78 | 406 |
2 | A | 3278 | 3102 | 0.946 | 78 | 407 | ||
3 | A | 3209 | 3022 | 0.942 | 78 | 408 | ||
4 | A | 3182 | 2995 | 0.941 | 78 | 409 | ||
5 | A | 3058 | 2934 | 0.959 | 78 | 410 | ||
6 | A | 3002 | 2866 | 0.955 | 78 | 411 | ||
7 | A | 1755 | 1654 | 0.942 | 78 | 412 | ||
8 | A | 1552 | 1453 | 0.936 | 78 | 413 | ||
9 | A | 1506 | 1414 | 0.939 | 78 | 414 | ||
10 | A | 1448 | 1384 | 0.955 | 78 | 415 | ||
11 | A | 1346 | 1320 | 0.981 | 78 | 416 | ||
12 | A | 1291 | 1293 | 1.002 | 78 | 417 | ||
13 | A | 1246 | 1191 | 0.956 | 78 | 418 | ||
14 | A | 1175 | 1132 | 0.963 | 78 | 419 | ||
15 | A | 1058 | 1110 | 1.049 | 78 | 420 | ||
16 | A | 1043 | 1038 | 0.995 | 78 | 421 | ||
17 | A | 1001 | 995 | 0.994 | 78 | 422 | ||
18 | A | 987 | 919 | 0.931 | 78 | 423 | ||
19 | A | 941 | 885 | 0.941 | 78 | 424 | ||
20 | A | 661 | 606 | 0.916 | 78 | 425 | ||
22 | A | 327 | 377 | 1.154 | 78 | 426 | ||
23 | A | 264 | 277 | 1.051 | 78 | 427 | ||
24 | A | 108 | 188 | 1.743 | 78 | 428 | ||
C3H6O | Oxetane | 1 | A1 | 3124 | 2959 | 0.947 | 79 | 429 |
2 | A1 | 3099 | 2930 | 0.946 | 79 | 430 | ||
3 | A1 | 1581 | 1473 | 0.932 | 79 | 431 | ||
4 | A1 | 1534 | 1461 | 0.952 | 79 | 432 | ||
5 | A1 | 1381 | 1342 | 0.971 | 79 | 433 | ||
6 | A1 | 1047 | 1134 | 1.083 | 79 | 434 | ||
7 | A1 | 897 | 1018 | 1.134 | 79 | 435 | ||
8 | A1 | 806 | 908 | 1.126 | 79 | 436 | ||
9 | A2 | 3152 | 3000 | 0.952 | 79 | 437 | ||
10 | A2 | 1266 | 1283 | 1.013 | 79 | 438 | ||
11 | A2 | 1144 | 1185 | 1.036 | 79 | 439 | ||
12 | A2 | 875 | 986 | 1.127 | 79 | 440 | ||
13 | B1 | 3189 | 3007 | 0.943 | 79 | 441 | ||
14 | B1 | 3149 | 2940 | 0.934 | 79 | 442 | ||
15 | B1 | 1223 | 1225 | 1.002 | 79 | 443 | ||
16 | B1 | 1129 | 1142 | 1.011 | 79 | 444 | ||
17 | B1 | 791 | 836 | 1.057 | 79 | 445 | ||
18 | B1 | 74 | 90 | 1.218 | 79 | 446 | ||
19 | B2 | 3090 | 2966 | 0.960 | 79 | 447 | ||
20 | B2 | 1555 | 1508 | 0.969 | 79 | 448 | ||
21 | B2 | 1329 | 1458 | 1.097 | 79 | 449 | ||
22 | B2 | 1304 | 1363 | 1.045 | 79 | 450 | ||
23 | B2 | 1011 | 1228 | 1.215 | 79 | 451 | ||
24 | B2 | 958 | 936 | 0.977 | 79 | 452 | ||
CH3OCH2CN | Methoxyacetonitrile | 1 | A | 3212 | 3018 | 0.940 | 80 | 453 |
2 | A | 3159 | 2985 | 0.945 | 80 | 454 | ||
3 | A | 3122 | 2958 | 0.947 | 80 | 455 | ||
4 | A | 3043 | 2945 | 0.968 | 80 | 456 | ||
5 | A | 3039 | 2922 | 0.961 | 80 | 457 | ||
6 | A | 2343 | 2245 | 0.958 | 80 | 458 | ||
7 | A | 1547 | 1472 | 0.951 | 80 | 459 | ||
8 | A | 1531 | 1452 | 0.949 | 80 | 460 | ||
9 | A | 1514 | 1439 | 0.950 | 80 | 461 | ||
10 | A | 1502 | 1431 | 0.953 | 80 | 462 | ||
11 | A | 1404 | 1368 | 0.975 | 80 | 463 | ||
12 | A | 1313 | 1287 | 0.980 | 80 | 464 | ||
13 | A | 1210 | 1199 | 0.991 | 80 | 465 | ||
14 | A | 1176 | 1161 | 0.987 | 80 | 466 | ||
15 | A | 1127 | 1127 | 1.000 | 80 | 467 | ||
16 | A | 1038 | 1016 | 0.978 | 80 | 468 | ||
17 | A | 943 | 925 | 0.981 | 80 | 469 | ||
18 | A | 893 | 890 | 0.996 | 80 | 470 | ||
19 | A | 604 | 586 | 0.971 | 80 | 471 | ||
20 | A | 382 | 404 | 1.058 | 80 | 472 | ||
21 | A | 365 | 347 | 0.950 | 80 | 473 | ||
22 | A | 246 | 243 | 0.987 | 80 | 474 | ||
23 | A | 175 | 170 | 0.971 | 80 | 475 | ||
24 | A | 115 | 113 | 0.987 | 80 | 476 | ||
CH3CHClCH3 | Propane, 2-chloro- | 1 | A' | 3189 | 3005 | 0.942 | 81 | 477 |
2 | A' | 3162 | 2955 | 0.934 | 81 | 478 | ||
3 | A' | 3143 | 2927 | 0.931 | 81 | 479 | ||
4 | A' | 3069 | 2878 | 0.938 | 81 | 480 | ||
5 | A' | 1550 | 1472 | 0.950 | 81 | 481 | ||
6 | A' | 1535 | 1454 | 0.947 | 81 | 482 | ||
7 | A' | 1470 | 1390 | 0.945 | 81 | 483 | ||
8 | A' | 1306 | 1270 | 0.972 | 81 | 484 | ||
9 | A' | 1225 | 1163 | 0.949 | 81 | 485 | ||
10 | A' | 1107 | 1065 | 0.962 | 81 | 486 | ||
11 | A' | 922 | 888 | 0.963 | 81 | 487 | ||
12 | A' | 584 | 633 | 1.084 | 81 | 488 | ||
13 | A' | 427 | 418 | 0.980 | 81 | 489 | ||
14 | A' | 339 | 336 | 0.990 | 81 | 490 | ||
15 | A' | 268 | 253 | 0.945 | 81 | 491 | ||
16 | A" | 3182 | 2997 | 0.942 | 81 | 492 | ||
17 | A" | 3152 | 2985 | 0.947 | 81 | 493 | ||
18 | A" | 3065 | 2947 | 0.961 | 81 | 494 | ||
19 | A" | 1530 | 1472 | 0.962 | 81 | 495 | ||
20 | A" | 1521 | 1454 | 0.956 | 81 | 496 | ||
21 | A" | 1455 | 1377 | 0.947 | 81 | 497 | ||
22 | A" | 1400 | 1334 | 0.953 | 81 | 498 | ||
23 | A" | 1193 | 1123 | 0.941 | 81 | 499 | ||
24 | A" | 988 | 972 | 0.984 | 81 | 500 | ||
25 | A" | 979 | 936 | 0.956 | 81 | 501 | ||
26 | A" | 316 | 317 | 1.002 | 81 | 502 | ||
27 | A" | 241 | 276 | 1.147 | 81 | 503 | ||
C4H8 | cyclobutane | 1 | A1 | 3144 | 2951 | 0.939 | 82 | 504 |
2 | A1 | 3103 | 2862 | 0.922 | 82 | 505 | ||
3 | A1 | 1558 | 1468 | 0.942 | 82 | 506 | ||
4 | A1 | 1208 | 1153 | 0.955 | 82 | 507 | ||
5 | A1 | 1039 | 1004 | 0.966 | 82 | 508 | ||
6 | A1 | 178 | 199 | 1.120 | 82 | 509 | ||
7 | A2 | 1310 | 1260 | 0.962 | 82 | 510 | ||
8 | A2 | 997 | 941 | 0.944 | 82 | 511 | ||
9 | B1 | 1287 | 1231 | 0.956 | 82 | 512 | ||
10 | B1 | 1197 | 1142 | 0.954 | 82 | 513 | ||
11 | B1 | 984 | 928 | 0.943 | 82 | 514 | ||
12 | B2 | 3176 | 2973 | 0.936 | 82 | 515 | ||
13 | B2 | 3093 | 2934 | 0.949 | 82 | 516 | ||
14 | B2 | 1534 | 1440 | 0.939 | 82 | 517 | ||
15 | B2 | 902 | 883 | 0.979 | 82 | 518 | ||
16 | B2 | 657 | 625 | 0.951 | 82 | 519 | ||
17 | E | 3157 | 2959 | 0.937 | 82 | 520 | ||
18 | E | 3094 | 2862 | 0.925 | 82 | 521 | ||
19 | E | 1527 | 1441 | 0.944 | 82 | 522 | ||
20 | E | 1322 | 1252 | 0.947 | 82 | 523 | ||
21 | E | 1274 | 1217 | 0.955 | 82 | 524 | ||
22 | E | 943 | 893 | 0.947 | 82 | 525 | ||
23 | E | 782 | 746 | 0.954 | 82 | 526 | ||
CH3CH2CH2CN | Butanenitrile | 1 | A' | 3161 | 2977 | 0.942 | 83 | 527 |
2 | A' | 3082 | 2895 | 0.939 | 83 | 528 | ||
3 | A' | 3064 | 2888 | 0.943 | 83 | 529 | ||
4 | A' | 3063 | 2883 | 0.941 | 83 | 530 | ||
5 | A' | 2344 | 2263 | 0.965 | 83 | 531 | ||
6 | A' | 1552 | 1472 | 0.948 | 83 | 532 | ||
7 | A' | 1542 | 1457 | 0.945 | 83 | 533 | ||
8 | A' | 1518 | 1438 | 0.947 | 83 | 534 | ||
9 | A' | 1466 | 1393 | 0.950 | 83 | 535 | ||
10 | A' | 1411 | 1346 | 0.954 | 83 | 536 | ||
11 | A' | 1348 | 1334 | 0.989 | 83 | 537 | ||
12 | A' | 1146 | 1100 | 0.960 | 83 | 538 | ||
13 | A' | 1089 | 1053 | 0.967 | 83 | 539 | ||
14 | A' | 995 | 920 | 0.924 | 83 | 540 | ||
15 | A' | 904 | 842 | 0.932 | 83 | 541 | ||
16 | A' | 538 | 551 | 1.025 | 83 | 542 | ||
17 | A' | 357 | 358 | 1.003 | 83 | 543 | ||
18 | A' | 168 | 83 | 544 | ||||
19 | A" | 3153 | 2986 | 0.947 | 83 | 545 | ||
20 | A" | 3128 | 2964 | 0.948 | 83 | 546 | ||
21 | A" | 3105 | 2950 | 0.950 | 83 | 547 | ||
22 | A" | 1547 | 1469 | 0.950 | 83 | 548 | ||
23 | A" | 1353 | 1267 | 0.936 | 83 | 549 | ||
24 | A" | 1294 | 1234 | 0.954 | 83 | 550 | ||
25 | A" | 1167 | 1083 | 0.928 | 83 | 551 | ||
26 | A" | 909 | 871 | 0.958 | 83 | 552 | ||
27 | A" | 773 | 764 | 0.989 | 83 | 553 | ||
28 | A" | 388 | 370 | 0.953 | 83 | 554 | ||
29 | A" | 246 | 83 | 555 | ||||
30 | A" | 99 | 83 | 556 |
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350 | ![]() |
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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 |