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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 | ||
0.998 ± 0.025 | 84 | 570 | cccbdb |
Formula | Name | Mode | Symmetry | Frequency | Count | |||
---|---|---|---|---|---|---|---|---|
Theory | Experiment | ratio | molecules | vibrations | ||||
H2 | Hydrogen diatomic | 1 | Σg | 4354 | 4161 | 0.956 | 1 | 1 |
LiH | Lithium Hydride | 1 | Σ | 1378 | 1360 | 0.987 | 2 | 2 |
Li2 | Lithium diatomic | 1 | Σg | 330 | 346 | 1.050 | 3 | 3 |
NaH | sodium hydride | 1 | Σ | 1130 | 1133 | 1.003 | 4 | 4 |
Na2 | Sodium diatomic | 1 | Σg | 151 | 158 | 1.041 | 5 | 5 |
BeH | beryllium monohydride | 1 | Σ | 2032 | 1987 | 0.978 | 6 | 6 |
BH | Boron monohydride | 1 | Σ | 2280 | 2269 | 0.995 | 7 | 7 |
C2 | Carbon diatomic | 1 | Σg | 1839 | 1827 | 0.994 | 8 | 8 |
SiH | Silylidyne | 1 | Σ | 1932 | 1971 | 1.020 | 9 | 9 |
CN | Cyano radical | 1 | Σ | 2080 | 2042 | 0.982 | 10 | 10 |
N2 | Nitrogen diatomic | 1 | Σg | 2343 | 2330 | 0.995 | 11 | 11 |
1 | Σg | 1440 | 1733 | 1.204 | 11 | 12 | ||
P2 | Phosphorus diatomic | 1 | Σg | 751 | 775 | 1.033 | 12 | 13 |
OH | Hydroxyl radical | 1 | Σ | 3534 | 3570 | 1.010 | 13 | 14 |
LiO | lithium oxide | 1 | Σ | 760 | 799 | 1.051 | 14 | 15 |
BeO | beryllium oxide | 1 | Σ | 1427 | 1435 | 1.005 | 15 | 16 |
CO | Carbon monoxide | 1 | Σ | 2118 | 2143 | 1.012 | 16 | 17 |
1 | Σ | 1691 | 16 | 18 | ||||
NaO | sodium monoxide | 1 | Σ | 451 | 17 | 19 | ||
HS | Mercapto radical | 1 | Σ | 2563 | 2599 | 1.014 | 18 | 20 |
SO | Sulfur monoxide | 1 | Σ | 1032 | 1138 | 1.103 | 19 | 21 |
1 | Σ | 1029 | 1054 | 1.025 | 19 | 22 | ||
HF | Hydrogen fluoride | 1 | Σ | 3913 | 3961 | 1.012 | 20 | 23 |
LiF | lithium fluoride | 1 | Σ | 858 | 896 | 1.044 | 21 | 24 |
F2 | Fluorine diatomic | 1 | Σg | 946 | 894 | 0.944 | 22 | 25 |
NaF | sodium fluoride | 1 | Σ | 506 | 529 | 1.045 | 23 | 26 |
SiF | silicon monofluoride | 1 | Σ | 764 | 848 | 1.110 | 24 | 27 |
SF | Monosulfur monofluoride | 1 | Σ | 747 | 829 | 1.110 | 25 | 28 |
HCl | Hydrogen chloride | 1 | Σ | 2828 | 2886 | 1.020 | 26 | 29 |
LiCl | lithium chloride | 1 | Σ | 613 | 634 | 1.034 | 27 | 30 |
NaCl | Sodium Chloride | 1 | Σ | 340 | 361 | 1.062 | 28 | 31 |
AlCl | Aluminum monochloride | 1 | Σ | 436 | 478 | 1.095 | 29 | 32 |
SCl | sulfur monochloride | 1 | Σ | 505 | 577 | 1.142 | 30 | 33 |
Cl2 | Chlorine diatomic | 1 | Σg | 481 | 554 | 1.154 | 31 | 34 |
BeH2 | beryllium dihydride | 2 | Σu | 2244 | 2159 | 0.962 | 32 | 35 |
3 | Πu | 758 | 698 | 0.921 | 32 | 36 | ||
MgH2 | magnesium dihydride | 2 | Σu | 1599 | 1572 | 0.983 | 33 | 37 |
3 | Πu | 445 | 440 | 0.989 | 33 | 38 | ||
SiH2 | silicon dihydride | 1 | A1 | 1965 | 1996 | 1.016 | 34 | 39 |
2 | A1 | 991 | 999 | 1.008 | 34 | 40 | ||
3 | B2 | 1965 | 1993 | 1.014 | 34 | 41 | ||
HCN | Hydrogen cyanide | 1 | Σ | 3370 | 3312 | 0.983 | 35 | 42 |
2 | Σ | 2120 | 2089 | 0.985 | 35 | 43 | ||
3 | Π | 736 | 712 | 0.968 | 35 | 44 | ||
H2O | Water | 1 | A1 | 3646 | 3657 | 1.003 | 36 | 45 |
2 | A1 | 1575 | 1595 | 1.013 | 36 | 46 | ||
3 | B2 | 3756 | 3756 | 1.000 | 36 | 47 | ||
HBO | Boron hydride oxide | 1 | Σ | 2842 | 2850 | 1.003 | 37 | 48 |
2 | Σ | 1796 | 1826 | 1.017 | 37 | 49 | ||
3 | Π | 753 | 756 | 1.005 | 37 | 50 | ||
HO2 | Hydroperoxy radical | 1 | A' | 3399 | 3436 | 1.011 | 38 | 51 |
2 | A' | 1341 | 1392 | 1.038 | 38 | 52 | ||
3 | A' | 1042 | 1098 | 1.053 | 38 | 53 | ||
CO2 | Carbon dioxide | 1 | Σg | 1310 | 1333 | 1.017 | 39 | 54 |
2 | Σu | 2330 | 2349 | 1.008 | 39 | 55 | ||
3 | Πu | 638 | 667 | 1.045 | 39 | 56 | ||
N2O | Nitrous oxide | 1 | Σ | 2226 | 2224 | 0.999 | 40 | 57 |
2 | Σ | 1257 | 1285 | 1.023 | 40 | 58 | ||
3 | Π | 555 | 589 | 1.061 | 40 | 59 | ||
H2S | Hydrogen sulfide | 1 | A1 | 2576 | 2615 | 1.015 | 41 | 60 |
2 | A1 | 1178 | 1183 | 1.004 | 41 | 61 | ||
3 | B2 | 2593 | 2626 | 1.013 | 41 | 62 | ||
SO2 | Sulfur dioxide | 1 | A1 | 1032 | 1151 | 1.116 | 42 | 63 |
2 | A1 | 464 | 518 | 1.115 | 42 | 64 | ||
3 | B2 | 1185 | 1362 | 1.149 | 42 | 65 | ||
BH3 | boron trihydride | 2 | A2" | 1139 | 1148 | 1.008 | 43 | 66 |
3 | E' | 2641 | 2602 | 0.985 | 43 | 67 | ||
4 | E' | 1175 | 1197 | 1.019 | 43 | 68 | ||
AlH3 | aluminum trihydride | 1 | A1' | 1874 | 1900 | 1.014 | 44 | 69 |
2 | A2" | 693 | 698 | 1.007 | 44 | 70 | ||
3 | E' | 1889 | 1883 | 0.997 | 44 | 71 | ||
4 | E' | 778 | 783 | 1.007 | 44 | 72 | ||
C2H2 | Acetylene | 1 | Σg | 3448 | 3374 | 0.978 | 45 | 73 |
2 | Σg | 2012 | 1974 | 0.981 | 45 | 74 | ||
3 | Σu | 3354 | 3289 | 0.981 | 45 | 75 | ||
4 | Πg | 552 | 612 | 1.108 | 45 | 76 | ||
5 | Πu | 733 | 730 | 0.996 | 45 | 77 | ||
SiH3 | Silyl radical | 1 | A1 | 2120 | 2136 | 1.007 | 46 | 78 |
2 | A1 | 732 | 728 | 0.994 | 46 | 79 | ||
3 | E | 2168 | 2185 | 1.008 | 46 | 80 | ||
4 | E | 907 | 922 | 1.017 | 46 | 81 | ||
NH3 | Ammonia | 1 | A1 | 3361 | 3337 | 0.993 | 47 | 82 |
2 | A1 | 1003 | 950 | 0.948 | 47 | 83 | ||
3 | E | 3486 | 3444 | 0.988 | 47 | 84 | ||
4 | E | 1635 | 1627 | 0.995 | 47 | 85 | ||
C2N2 | Cyanogen | 1 | Σg | 2319 | 2330 | 1.005 | 48 | 86 |
2 | Σg | 866 | 846 | 0.977 | 48 | 87 | ||
3 | Σu | 2167 | 2158 | 0.996 | 48 | 88 | ||
4 | Πg | 536 | 503 | 0.939 | 48 | 89 | ||
5 | Πu | 244 | 234 | 0.961 | 48 | 90 | ||
PH3 | Phosphine | 1 | A1 | 2300 | 2323 | 1.010 | 49 | 91 |
2 | A1 | 1004 | 992 | 0.988 | 49 | 92 | ||
3 | E | 2312 | 2328 | 1.007 | 49 | 93 | ||
4 | E | 1109 | 1118 | 1.008 | 49 | 94 | ||
H2CO | Formaldehyde | 1 | A1 | 2786 | 2782 | 0.998 | 50 | 95 |
2 | A1 | 1743 | 1746 | 1.002 | 50 | 96 | ||
3 | A1 | 1502 | 1500 | 0.999 | 50 | 97 | ||
4 | B1 | 1167 | 1167 | 1.000 | 50 | 98 | ||
5 | B2 | 2831 | 2843 | 1.004 | 50 | 99 | ||
6 | B2 | 1236 | 1249 | 1.011 | 50 | 100 | ||
H2O2 | Hydrogen peroxide | 1 | A | 3606 | 3599 | 0.998 | 51 | 101 |
2 | A | 1374 | 1402 | 1.021 | 51 | 102 | ||
3 | A | 847 | 877 | 1.036 | 51 | 103 | ||
4 | A | 314 | 371 | 1.181 | 51 | 104 | ||
5 | B | 3605 | 3608 | 1.001 | 51 | 105 | ||
6 | B | 1213 | 1266 | 1.044 | 51 | 106 | ||
H2CS | Thioformaldehyde | 1 | A1 | 2982 | 2971 | 0.996 | 52 | 107 |
2 | A1 | 1461 | 1456 | 0.996 | 52 | 108 | ||
3 | A1 | 1030 | 1059 | 1.029 | 52 | 109 | ||
4 | B1 | 990 | 990 | 1.000 | 52 | 110 | ||
5 | B2 | 3061 | 3025 | 0.988 | 52 | 111 | ||
6 | B2 | 983 | 991 | 1.008 | 52 | 112 | ||
H2S2 | Disulfane | 1 | A | 2521 | 2556 | 1.014 | 53 | 113 |
2 | A | 843 | 882 | 1.046 | 53 | 114 | ||
3 | A | 451 | 515 | 1.140 | 53 | 115 | ||
4 | A | 411 | 417 | 1.017 | 53 | 116 | ||
5 | B | 2523 | 2559 | 1.014 | 53 | 117 | ||
6 | B | 842 | 878 | 1.042 | 53 | 118 | ||
BF3 | Borane, trifluoro- | 1 | A1' | 851 | 888 | 1.043 | 54 | 119 |
2 | A2" | 657 | 691 | 1.052 | 54 | 120 | ||
3 | E' | 1395 | 1449 | 1.039 | 54 | 121 | ||
4 | E' | 455 | 480 | 1.055 | 54 | 122 | ||
AlF3 | Aluminum trifluoride | 1 | A1' | 645 | 690 | 1.070 | 55 | 123 |
2 | A2" | 279 | 297 | 1.066 | 55 | 124 | ||
3 | E' | 899 | 935 | 1.040 | 55 | 125 | ||
4 | E' | 233 | 263 | 1.129 | 55 | 126 | ||
ClF3 | Chlorine trifluoride | 1 | A1 | 605 | 752 | 1.243 | 56 | 127 |
2 | A1 | 453 | 529 | 1.168 | 56 | 128 | ||
3 | A1 | 210 | 328 | 1.562 | 56 | 129 | ||
4 | B1 | 285 | 328 | 1.151 | 56 | 130 | ||
5 | B2 | 644 | 702 | 1.090 | 56 | 131 | ||
6 | B2 | 319 | 442 | 1.384 | 56 | 132 | ||
CH4 | Methane | 1 | A1 | 2965 | 2917 | 0.984 | 57 | 133 |
2 | E | 1528 | 1534 | 1.004 | 57 | 134 | ||
3 | T2 | 3062 | 3019 | 0.986 | 57 | 135 | ||
4 | T2 | 1314 | 1306 | 0.994 | 57 | 136 | ||
SiH4 | Silane | 1 | A1 | 2170 | 2187 | 1.008 | 58 | 137 |
2 | E | 953 | 975 | 1.023 | 58 | 138 | ||
3 | T2 | 2182 | 2191 | 1.004 | 58 | 139 | ||
4 | T2 | 888 | 914 | 1.030 | 58 | 140 | ||
CH3F | Methyl fluoride | 1 | A1 | 2954 | 2930 | 0.992 | 59 | 141 |
2 | A1 | 1451 | 1464 | 1.009 | 59 | 142 | ||
3 | A1 | 977 | 1049 | 1.074 | 59 | 143 | ||
4 | E | 3031 | 3006 | 0.992 | 59 | 144 | ||
5 | E | 1449 | 1467 | 1.012 | 59 | 145 | ||
6 | E | 1151 | 1182 | 1.027 | 59 | 146 | ||
SiH2Cl2 | dichlorosilane | 1 | A1 | 2195 | 2224 | 1.013 | 60 | 147 |
2 | A1 | 921 | 954 | 1.035 | 60 | 148 | ||
3 | A1 | 484 | 527 | 1.089 | 60 | 149 | ||
4 | A1 | 176 | 188 | 1.069 | 60 | 150 | ||
5 | A2 | 683 | 710 | 1.040 | 60 | 151 | ||
6 | B1 | 2218 | 2237 | 1.009 | 60 | 152 | ||
7 | B1 | 570 | 602 | 1.055 | 60 | 153 | ||
8 | B2 | 848 | 876 | 1.033 | 60 | 154 | ||
9 | B2 | 538 | 590 | 1.096 | 60 | 155 | ||
C2H4 | Ethylene | 1 | Ag | 3066 | 3026 | 0.987 | 61 | 156 |
2 | Ag | 1638 | 1623 | 0.991 | 61 | 157 | ||
3 | Ag | 1350 | 1342 | 0.994 | 61 | 158 | ||
4 | Au | 1034 | 1023 | 0.990 | 61 | 159 | ||
5 | B1u | 3055 | 2989 | 0.978 | 61 | 160 | ||
6 | B1u | 1445 | 1444 | 0.999 | 61 | 161 | ||
7 | B2g | 936 | 940 | 1.003 | 61 | 162 | ||
8 | B2u | 3149 | 3105 | 0.986 | 61 | 163 | ||
9 | B2u | 821 | 826 | 1.006 | 61 | 164 | ||
10 | B3g | 3120 | 3086 | 0.989 | 61 | 165 | ||
11 | B3g | 1214 | 1217 | 1.002 | 61 | 166 | ||
12 | B3u | 945 | 949 | 1.005 | 61 | 167 | ||
C4H2 | Diacetylene | 6 | Πg | 602 | 627 | 1.042 | 62 | 168 |
7 | Πg | 510 | 482 | 0.946 | 62 | 169 | ||
8 | Πu | 609 | 630 | 1.034 | 62 | 170 | ||
9 | Πu | 232 | 231 | 0.996 | 62 | 171 | ||
N2H4 | Hydrazine | 1 | A | 3439 | 3398 | 0.988 | 63 | 172 |
2 | A | 3334 | 3329 | 0.998 | 63 | 173 | ||
3 | A | 1651 | 1642 | 0.995 | 63 | 174 | ||
4 | A | 1283 | 1275 | 0.993 | 63 | 175 | ||
5 | A | 1065 | 1076 | 1.011 | 63 | 176 | ||
6 | A | 752 | 780 | 1.038 | 63 | 177 | ||
7 | A | 428 | 377 | 0.880 | 63 | 178 | ||
8 | B | 3445 | 3350 | 0.972 | 63 | 179 | ||
9 | B | 3323 | 3314 | 0.997 | 63 | 180 | ||
10 | B | 1630 | 1628 | 0.998 | 63 | 181 | ||
11 | B | 1258 | 1275 | 1.013 | 63 | 182 | ||
12 | B | 962 | 966 | 1.004 | 63 | 183 | ||
CH3OH | Methyl alcohol | 1 | A' | 3668 | 3681 | 1.003 | 64 | 184 |
2 | A' | 3039 | 3000 | 0.987 | 64 | 185 | ||
3 | A' | 2910 | 2844 | 0.977 | 64 | 186 | ||
4 | A' | 1467 | 1477 | 1.007 | 64 | 187 | ||
5 | A' | 1446 | 1455 | 1.006 | 64 | 188 | ||
6 | A' | 1328 | 1345 | 1.013 | 64 | 189 | ||
7 | A' | 1044 | 1060 | 1.016 | 64 | 190 | ||
8 | A' | 973 | 1033 | 1.061 | 64 | 191 | ||
9 | A" | 2950 | 2960 | 1.004 | 64 | 192 | ||
10 | A" | 1450 | 1477 | 1.019 | 64 | 193 | ||
11 | A" | 1128 | 1165 | 1.032 | 64 | 194 | ||
12 | A" | 310 | 200 | 0.646 | 64 | 195 | ||
CHONH2 | formamide | 1 | A' | 3598 | 3564 | 0.990 | 65 | 196 |
2 | A' | 3463 | 3439 | 0.993 | 65 | 197 | ||
3 | A' | 2843 | 2854 | 1.004 | 65 | 198 | ||
4 | A' | 1720 | 1754 | 1.020 | 65 | 199 | ||
5 | A' | 1576 | 1577 | 1.001 | 65 | 200 | ||
6 | A' | 1381 | 1390 | 1.006 | 65 | 201 | ||
7 | A' | 1218 | 1258 | 1.033 | 65 | 202 | ||
8 | A' | 1016 | 1046 | 1.029 | 65 | 203 | ||
9 | A' | 552 | 581 | 1.053 | 65 | 204 | ||
10 | A" | 994 | 1021 | 1.028 | 65 | 205 | ||
11 | A" | 630 | 603 | 0.957 | 65 | 206 | ||
12 | A" | 256 | 289 | 1.130 | 65 | 207 | ||
CH3SH | Methanethiol | 1 | A' | 3070 | 3000 | 0.977 | 66 | 208 |
2 | A' | 2987 | 2931 | 0.981 | 66 | 209 | ||
3 | A' | 2563 | 2597 | 1.013 | 66 | 210 | ||
4 | A' | 1453 | 1475 | 1.015 | 66 | 211 | ||
5 | A' | 1328 | 1335 | 1.006 | 66 | 212 | ||
6 | A' | 1061 | 1074 | 1.012 | 66 | 213 | ||
7 | A' | 774 | 803 | 1.037 | 66 | 214 | ||
8 | A' | 651 | 708 | 1.088 | 66 | 215 | ||
9 | A" | 3066 | 3000 | 0.978 | 66 | 216 | ||
10 | A" | 1442 | 1430 | 0.992 | 66 | 217 | ||
11 | A" | 943 | 976 | 1.035 | 66 | 218 | ||
B2Cl4 | Diboron tetrachloride | 1 | A1 | 1091 | 1122 | 1.029 | 67 | 219 |
2 | A1 | 386 | 401 | 1.038 | 67 | 220 | ||
3 | A1 | 169 | 176 | 1.039 | 67 | 221 | ||
5 | B2 | 692 | 728 | 1.052 | 67 | 222 | ||
6 | B2 | 283 | 289 | 1.022 | 67 | 223 | ||
7 | E | 849 | 917 | 1.080 | 67 | 224 | ||
8 | E | 476 | 512 | 1.075 | 67 | 225 | ||
9 | E | 99 | 104 | 1.055 | 67 | 226 | ||
CH3NH2 | methyl amine | 1 | A' | 3384 | 3361 | 0.993 | 68 | 227 |
2 | A' | 2983 | 2961 | 0.993 | 68 | 228 | ||
3 | A' | 2875 | 2820 | 0.981 | 68 | 229 | ||
4 | A' | 1629 | 1623 | 0.997 | 68 | 230 | ||
5 | A' | 1458 | 1473 | 1.010 | 68 | 231 | ||
6 | A' | 1426 | 1430 | 1.003 | 68 | 232 | ||
7 | A' | 1134 | 1130 | 0.996 | 68 | 233 | ||
8 | A' | 1006 | 1044 | 1.038 | 68 | 234 | ||
9 | A' | 807 | 780 | 0.966 | 68 | 235 | ||
10 | A" | 3461 | 3427 | 0.990 | 68 | 236 | ||
11 | A" | 3018 | 2985 | 0.989 | 68 | 237 | ||
12 | A" | 1482 | 1485 | 1.002 | 68 | 238 | ||
13 | A" | 1313 | 1335 | 1.017 | 68 | 239 | ||
14 | A" | 954 | 68 | 240 | ||||
15 | A" | 303 | 268 | 0.884 | 68 | 241 | ||
CH2N4 | 1H-Tetrazole | 1 | A' | 3527 | 3447 | 0.977 | 69 | 242 |
2 | A' | 3203 | 3102 | 0.968 | 69 | 243 | ||
3 | A' | 1431 | 1441 | 1.007 | 69 | 244 | ||
4 | A' | 1378 | 1384 | 1.004 | 69 | 245 | ||
5 | A' | 1206 | 1259 | 1.044 | 69 | 246 | ||
6 | A' | 1185 | 1159 | 0.978 | 69 | 247 | ||
7 | A' | 1100 | 1084 | 0.985 | 69 | 248 | ||
8 | A' | 1007 | 1015 | 1.008 | 69 | 249 | ||
9 | A' | 967 | 1002 | 1.036 | 69 | 250 | ||
10 | A' | 910 | 969 | 1.065 | 69 | 251 | ||
11 | A' | 862 | 925 | 1.073 | 69 | 252 | ||
12 | A" | 802 | 906 | 1.130 | 69 | 253 | ||
13 | A" | 700 | 663 | 0.947 | 69 | 254 | ||
14 | A" | 664 | 658 | 0.991 | 69 | 255 | ||
15 | A" | 537 | 578 | 1.076 | 69 | 256 | ||
C2H6 | Ethane | 1 | A1g | 2957 | 2954 | 0.999 | 70 | 257 |
2 | A1g | 1390 | 1388 | 0.998 | 70 | 258 | ||
3 | A1g | 959 | 995 | 1.037 | 70 | 259 | ||
4 | A1u | 302 | 289 | 0.958 | 70 | 260 | ||
5 | A2u | 2959 | 2896 | 0.979 | 70 | 261 | ||
6 | A2u | 1382 | 1379 | 0.998 | 70 | 262 | ||
7 | Eg | 2998 | 2969 | 0.990 | 70 | 263 | ||
8 | Eg | 1472 | 1468 | 0.997 | 70 | 264 | ||
9 | Eg | 1192 | 1190 | 0.999 | 70 | 265 | ||
10 | Eu | 3024 | 2985 | 0.987 | 70 | 266 | ||
11 | Eu | 1474 | 1469 | 0.996 | 70 | 267 | ||
12 | Eu | 812 | 822 | 1.012 | 70 | 268 | ||
C3H5 | Allyl radical | 1 | A1 | 3164 | 3114 | 0.984 | 71 | 269 |
2 | A1 | 3072 | 3048 | 0.992 | 71 | 270 | ||
4 | A1 | 1484 | 1488 | 1.003 | 71 | 271 | ||
5 | A1 | 1240 | 1245 | 1.004 | 71 | 272 | ||
6 | A1 | 1013 | 1066 | 1.052 | 71 | 273 | ||
7 | A1 | 423 | 427 | 1.010 | 71 | 274 | ||
9 | A2 | 532 | 549 | 1.032 | 71 | 275 | ||
10 | B1 | 986 | 968 | 0.982 | 71 | 276 | ||
11 | B1 | 794 | 802 | 1.010 | 71 | 277 | ||
12 | B1 | 516 | 518 | 1.005 | 71 | 278 | ||
13 | B2 | 3161 | 3105 | 0.982 | 71 | 279 | ||
14 | B2 | 3067 | 3016 | 0.983 | 71 | 280 | ||
15 | B2 | 1483 | 1463 | 0.987 | 71 | 281 | ||
16 | B2 | 1398 | 1389 | 0.993 | 71 | 282 | ||
17 | B2 | 1202 | 1182 | 0.983 | 71 | 283 | ||
C3H3NO | Oxazole | 1 | A' | 3224 | 3170 | 0.983 | 72 | 284 |
2 | A' | 3201 | 3144 | 0.982 | 72 | 285 | ||
3 | A' | 3187 | 3141 | 0.986 | 72 | 286 | ||
4 | A' | 1507 | 1537 | 1.020 | 72 | 287 | ||
5 | A' | 1462 | 1504 | 1.029 | 72 | 288 | ||
6 | A' | 1303 | 1324 | 1.016 | 72 | 289 | ||
7 | A' | 1240 | 1252 | 1.009 | 72 | 290 | ||
8 | A' | 1118 | 1139 | 1.018 | 72 | 291 | ||
9 | A' | 1066 | 1086 | 1.018 | 72 | 292 | ||
10 | A' | 1021 | 1078 | 1.056 | 72 | 293 | ||
11 | A' | 1014 | 1046 | 1.031 | 72 | 294 | ||
12 | A' | 888 | 899 | 1.012 | 72 | 295 | ||
13 | A' | 883 | 854 | 0.967 | 72 | 296 | ||
14 | A" | 825 | 907 | 1.099 | 72 | 297 | ||
15 | A" | 783 | 830 | 1.060 | 72 | 298 | ||
16 | A" | 721 | 750 | 1.041 | 72 | 299 | ||
17 | A" | 641 | 647 | 1.009 | 72 | 300 | ||
18 | A" | 600 | 607 | 1.012 | 72 | 301 | ||
C3H6 | Cyclopropane | 1 | A1' | 3059 | 3038 | 0.993 | 73 | 302 |
2 | A1' | 1478 | 1479 | 1.001 | 73 | 303 | ||
3 | A1' | 1169 | 1188 | 1.017 | 73 | 304 | ||
4 | A1" | 1119 | 1126 | 1.006 | 73 | 305 | ||
5 | A2' | 1054 | 1070 | 1.015 | 73 | 306 | ||
6 | A2" | 3146 | 3103 | 0.986 | 73 | 307 | ||
7 | A2" | 846 | 854 | 1.010 | 73 | 308 | ||
8 | E' | 3054 | 3025 | 0.991 | 73 | 309 | ||
9 | E' | 1443 | 1438 | 0.996 | 73 | 310 | ||
10 | E' | 1018 | 1029 | 1.011 | 73 | 311 | ||
11 | E' | 839 | 866 | 1.032 | 73 | 312 | ||
12 | E" | 3124 | 3082 | 0.987 | 73 | 313 | ||
13 | E" | 1182 | 1188 | 1.005 | 73 | 314 | ||
14 | E" | 729 | 739 | 1.014 | 73 | 315 | ||
CH2CHCH3 | Propene | 1 | A' | 3135 | 3090 | 0.986 | 74 | 316 |
2 | A' | 3055 | 3013 | 0.986 | 74 | 317 | ||
3 | A' | 3048 | 2991 | 0.981 | 74 | 318 | ||
4 | A' | 3017 | 2954 | 0.979 | 74 | 319 | ||
5 | A' | 2943 | 2871 | 0.976 | 74 | 320 | ||
6 | A' | 1652 | 1650 | 0.999 | 74 | 321 | ||
7 | A' | 1462 | 1470 | 1.005 | 74 | 322 | ||
8 | A' | 1417 | 1420 | 1.002 | 74 | 323 | ||
9 | A' | 1378 | 1378 | 1.000 | 74 | 324 | ||
10 | A' | 1301 | 1297 | 0.997 | 74 | 325 | ||
11 | A' | 1160 | 1171 | 1.009 | 74 | 326 | ||
12 | A' | 930 | 963 | 1.035 | 74 | 327 | ||
13 | A' | 895 | 920 | 1.028 | 74 | 328 | ||
14 | A' | 418 | 428 | 1.023 | 74 | 329 | ||
15 | A" | 2979 | 2954 | 0.991 | 74 | 330 | ||
16 | A" | 1448 | 1443 | 0.997 | 74 | 331 | ||
17 | A" | 1042 | 1045 | 1.003 | 74 | 332 | ||
18 | A" | 996 | 991 | 0.995 | 74 | 333 | ||
19 | A" | 905 | 912 | 1.007 | 74 | 334 | ||
20 | A" | 574 | 578 | 1.006 | 74 | 335 | ||
21 | A" | 200 | 174 | 0.869 | 74 | 336 | ||
C3H4N2 | 1H-Imidazole | 1 | A' | 3532 | 3517 | 0.996 | 75 | 337 |
2 | A' | 3200 | 3143 | 0.982 | 75 | 338 | ||
3 | A' | 3174 | 3123 | 0.984 | 75 | 339 | ||
4 | A' | 3171 | 3110 | 0.981 | 75 | 340 | ||
5 | A' | 1496 | 1448 | 0.968 | 75 | 341 | ||
6 | A' | 1440 | 1404 | 0.975 | 75 | 342 | ||
7 | A' | 1368 | 1328 | 0.971 | 75 | 343 | ||
8 | A' | 1306 | 1265 | 0.968 | 75 | 344 | ||
9 | A' | 1245 | 1188 | 0.954 | 75 | 345 | ||
10 | A' | 1112 | 1098 | 0.987 | 75 | 346 | ||
11 | A' | 1104 | 1062 | 0.962 | 75 | 347 | ||
12 | A' | 1055 | 1013 | 0.960 | 75 | 348 | ||
13 | A' | 1037 | 988 | 0.953 | 75 | 349 | ||
14 | A' | 918 | 923 | 1.006 | 75 | 350 | ||
15 | A' | 881 | 898 | 1.020 | 75 | 351 | ||
16 | A" | 816 | 831 | 1.019 | 75 | 352 | ||
17 | A" | 755 | 758 | 1.005 | 75 | 353 | ||
18 | A" | 691 | 674 | 0.976 | 75 | 354 | ||
19 | A" | 659 | 663 | 1.006 | 75 | 355 | ||
20 | A" | 622 | 621 | 0.999 | 75 | 356 | ||
21 | A" | 492 | 539 | 1.096 | 75 | 357 | ||
CHCCH2CH3 | 1-Butyne | 1 | A' | 3407 | 3332 | 0.978 | 76 | 358 |
2 | A' | 3032 | 2988 | 0.985 | 76 | 359 | ||
3 | A' | 2970 | 76 | 360 | ||||
4 | A' | 2945 | 76 | 361 | ||||
5 | A' | 2151 | 2116 | 0.984 | 76 | 362 | ||
6 | A' | 1474 | 1470 | 0.997 | 76 | 363 | ||
7 | A' | 1445 | 1446 | 1.000 | 76 | 364 | ||
8 | A' | 1382 | 1385 | 1.002 | 76 | 365 | ||
9 | A' | 1314 | 1322 | 1.006 | 76 | 366 | ||
10 | A' | 1062 | 1070 | 1.007 | 76 | 367 | ||
11 | A' | 982 | 1008 | 1.027 | 76 | 368 | ||
12 | A' | 821 | 840 | 1.023 | 76 | 369 | ||
13 | A' | 616 | 634 | 1.029 | 76 | 370 | ||
14 | A' | 502 | 509 | 1.013 | 76 | 371 | ||
15 | A' | 195 | 197 | 1.005 | 76 | 372 | ||
16 | A" | 3039 | 2988 | 0.983 | 76 | 373 | ||
17 | A" | 2965 | 2939 | 0.991 | 76 | 374 | ||
18 | A" | 1465 | 1462 | 0.998 | 76 | 375 | ||
19 | A" | 1258 | 1261 | 1.002 | 76 | 376 | ||
20 | A" | 1082 | 1090 | 1.008 | 76 | 377 | ||
21 | A" | 774 | 782 | 1.011 | 76 | 378 | ||
22 | A" | 605 | 630 | 1.041 | 76 | 379 | ||
23 | A" | 344 | 344 | 0.998 | 76 | 380 | ||
24 | A" | 216 | 213 | 0.985 | 76 | 381 | ||
C4H6 | Bicyclo[1.1.0]butane | 1 | A1 | 3165 | 3131 | 0.989 | 77 | 382 |
2 | A1 | 3080 | 3044 | 0.988 | 77 | 383 | ||
3 | A1 | 2976 | 2935 | 0.986 | 77 | 384 | ||
4 | A1 | 1491 | 1501 | 1.007 | 77 | 385 | ||
5 | A1 | 1249 | 1266 | 1.014 | 77 | 386 | ||
6 | A1 | 1077 | 1081 | 1.003 | 77 | 387 | ||
7 | A1 | 822 | 839 | 1.020 | 77 | 388 | ||
8 | A1 | 655 | 657 | 1.003 | 77 | 389 | ||
9 | A1 | 403 | 423 | 1.047 | 77 | 390 | ||
10 | A2 | 1148 | 1172 | 1.021 | 77 | 391 | ||
11 | A2 | 1057 | 1063 | 1.006 | 77 | 392 | ||
12 | A2 | 899 | 909 | 1.010 | 77 | 393 | ||
13 | A2 | 809 | 838 | 1.036 | 77 | 394 | ||
14 | B1 | 3153 | 3120 | 0.989 | 77 | 395 | ||
15 | B1 | 1129 | 1110 | 0.984 | 77 | 396 | ||
16 | B1 | 1109 | 1092 | 0.985 | 77 | 397 | ||
17 | B1 | 975 | 980 | 1.005 | 77 | 398 | ||
18 | B1 | 712 | 737 | 1.035 | 77 | 399 | ||
19 | B2 | 3083 | 3044 | 0.987 | 77 | 400 | ||
20 | B2 | 2979 | 2969 | 0.997 | 77 | 401 | ||
21 | B2 | 1459 | 1485 | 1.018 | 77 | 402 | ||
22 | B2 | 1265 | 1261 | 0.997 | 77 | 403 | ||
23 | B2 | 1075 | 1081 | 1.005 | 77 | 404 | ||
24 | B2 | 934 | 935 | 1.002 | 77 | 405 | ||
C3H6O | 2-Propen-1-ol | 1 | A | 3663 | 3675 | 1.003 | 78 | 406 |
2 | A | 3140 | 3102 | 0.988 | 78 | 407 | ||
3 | A | 3070 | 3022 | 0.984 | 78 | 408 | ||
4 | A | 3058 | 2995 | 0.979 | 78 | 409 | ||
5 | A | 2928 | 2934 | 1.002 | 78 | 410 | ||
6 | A | 2892 | 2866 | 0.991 | 78 | 411 | ||
7 | A | 1654 | 1654 | 1.000 | 78 | 412 | ||
8 | A | 1468 | 1453 | 0.990 | 78 | 413 | ||
9 | A | 1432 | 1414 | 0.987 | 78 | 414 | ||
10 | A | 1383 | 1384 | 1.000 | 78 | 415 | ||
11 | A | 1290 | 1320 | 1.023 | 78 | 416 | ||
12 | A | 1243 | 1293 | 1.040 | 78 | 417 | ||
13 | A | 1193 | 1191 | 0.998 | 78 | 418 | ||
14 | A | 1133 | 1132 | 0.999 | 78 | 419 | ||
15 | A | 1004 | 1110 | 1.105 | 78 | 420 | ||
16 | A | 967 | 1038 | 1.073 | 78 | 421 | ||
17 | A | 932 | 995 | 1.067 | 78 | 422 | ||
18 | A | 922 | 919 | 0.997 | 78 | 423 | ||
19 | A | 891 | 885 | 0.993 | 78 | 424 | ||
20 | A | 640 | 606 | 0.946 | 78 | 425 | ||
22 | A | 330 | 377 | 1.145 | 78 | 426 | ||
23 | A | 237 | 277 | 1.168 | 78 | 427 | ||
24 | A | 113 | 188 | 1.661 | 78 | 428 | ||
C3H6O | Oxetane | 1 | A1 | 3003 | 2959 | 0.985 | 79 | 429 |
2 | A1 | 2950 | 2930 | 0.993 | 79 | 430 | ||
3 | A1 | 1506 | 1473 | 0.978 | 79 | 431 | ||
4 | A1 | 1464 | 1461 | 0.998 | 79 | 432 | ||
5 | A1 | 1344 | 1342 | 0.998 | 79 | 433 | ||
6 | A1 | 992 | 1134 | 1.143 | 79 | 434 | ||
7 | A1 | 860 | 1018 | 1.184 | 79 | 435 | ||
8 | A1 | 782 | 908 | 1.161 | 79 | 436 | ||
9 | A2 | 2980 | 3000 | 1.007 | 79 | 437 | ||
10 | A2 | 1209 | 1283 | 1.062 | 79 | 438 | ||
11 | A2 | 1127 | 1185 | 1.052 | 79 | 439 | ||
12 | A2 | 827 | 986 | 1.192 | 79 | 440 | ||
13 | B1 | 3052 | 3007 | 0.985 | 79 | 441 | ||
14 | B1 | 2978 | 2940 | 0.987 | 79 | 442 | ||
15 | B1 | 1165 | 1225 | 1.052 | 79 | 443 | ||
16 | B1 | 1112 | 1142 | 1.027 | 79 | 444 | ||
17 | B1 | 758 | 836 | 1.103 | 79 | 445 | ||
18 | B1 | 71 | 90 | 1.256 | 79 | 446 | ||
19 | B2 | 2940 | 2966 | 1.009 | 79 | 447 | ||
20 | B2 | 1479 | 1508 | 1.020 | 79 | 448 | ||
21 | B2 | 1293 | 1458 | 1.127 | 79 | 449 | ||
22 | B2 | 1240 | 1363 | 1.100 | 79 | 450 | ||
23 | B2 | 951 | 1228 | 1.292 | 79 | 451 | ||
24 | B2 | 906 | 936 | 1.033 | 79 | 452 | ||
CH3OCH2CN | Methoxyacetonitrile | 1 | A | 3063 | 3018 | 0.985 | 80 | 453 |
2 | A | 3018 | 2985 | 0.989 | 80 | 454 | ||
3 | A | 2975 | 2958 | 0.994 | 80 | 455 | ||
4 | A | 2919 | 2945 | 1.009 | 80 | 456 | ||
5 | A | 2904 | 2922 | 1.006 | 80 | 457 | ||
6 | A | 2254 | 2245 | 0.996 | 80 | 458 | ||
7 | A | 1468 | 1472 | 1.003 | 80 | 459 | ||
8 | A | 1451 | 1452 | 1.001 | 80 | 460 | ||
9 | A | 1441 | 1439 | 0.999 | 80 | 461 | ||
10 | A | 1430 | 1431 | 1.001 | 80 | 462 | ||
11 | A | 1348 | 1368 | 1.015 | 80 | 463 | ||
12 | A | 1268 | 1287 | 1.015 | 80 | 464 | ||
13 | A | 1169 | 1199 | 1.026 | 80 | 465 | ||
14 | A | 1138 | 1161 | 1.020 | 80 | 466 | ||
15 | A | 1055 | 1127 | 1.068 | 80 | 467 | ||
16 | A | 992 | 1016 | 1.024 | 80 | 468 | ||
17 | A | 872 | 925 | 1.061 | 80 | 469 | ||
18 | A | 855 | 890 | 1.041 | 80 | 470 | ||
19 | A | 575 | 586 | 1.020 | 80 | 471 | ||
20 | A | 373 | 404 | 1.083 | 80 | 472 | ||
21 | A | 344 | 347 | 1.009 | 80 | 473 | ||
22 | A | 241 | 243 | 1.006 | 80 | 474 | ||
23 | A | 173 | 170 | 0.983 | 80 | 475 | ||
24 | A | 112 | 113 | 1.012 | 80 | 476 | ||
CH3CHClCH3 | Propane, 2-chloro- | 1 | A' | 3051 | 3005 | 0.985 | 81 | 477 |
2 | A' | 3027 | 2955 | 0.976 | 81 | 478 | ||
3 | A' | 3008 | 2927 | 0.973 | 81 | 479 | ||
4 | A' | 2961 | 2878 | 0.972 | 81 | 480 | ||
5 | A' | 1475 | 1472 | 0.998 | 81 | 481 | ||
6 | A' | 1459 | 1454 | 0.996 | 81 | 482 | ||
7 | A' | 1391 | 1390 | 0.999 | 81 | 483 | ||
8 | A' | 1245 | 1270 | 1.020 | 81 | 484 | ||
9 | A' | 1153 | 1163 | 1.009 | 81 | 485 | ||
10 | A' | 1049 | 1065 | 1.015 | 81 | 486 | ||
11 | A' | 850 | 888 | 1.044 | 81 | 487 | ||
12 | A' | 561 | 633 | 1.128 | 81 | 488 | ||
13 | A' | 410 | 418 | 1.019 | 81 | 489 | ||
14 | A' | 325 | 336 | 1.032 | 81 | 490 | ||
15 | A' | 260 | 253 | 0.973 | 81 | 491 | ||
16 | A" | 3045 | 2997 | 0.984 | 81 | 492 | ||
17 | A" | 3016 | 2985 | 0.990 | 81 | 493 | ||
18 | A" | 2955 | 2947 | 0.997 | 81 | 494 | ||
19 | A" | 1455 | 1472 | 1.012 | 81 | 495 | ||
20 | A" | 1447 | 1454 | 1.005 | 81 | 496 | ||
21 | A" | 1374 | 1377 | 1.002 | 81 | 497 | ||
22 | A" | 1330 | 1334 | 1.003 | 81 | 498 | ||
23 | A" | 1108 | 1123 | 1.014 | 81 | 499 | ||
24 | A" | 929 | 972 | 1.046 | 81 | 500 | ||
25 | A" | 920 | 936 | 1.017 | 81 | 501 | ||
26 | A" | 308 | 317 | 1.029 | 81 | 502 | ||
27 | A" | 234 | 276 | 1.182 | 81 | 503 | ||
C4H8 | cyclobutane | 1 | A1 | 3003 | 2951 | 0.983 | 82 | 504 |
2 | A1 | 2979 | 2862 | 0.961 | 82 | 505 | ||
3 | A1 | 1486 | 1468 | 0.988 | 82 | 506 | ||
4 | A1 | 1144 | 1153 | 1.008 | 82 | 507 | ||
5 | A1 | 970 | 1004 | 1.035 | 82 | 508 | ||
6 | A1 | 179 | 199 | 1.111 | 82 | 509 | ||
7 | A2 | 1226 | 1260 | 1.027 | 82 | 510 | ||
8 | A2 | 944 | 941 | 0.997 | 82 | 511 | ||
9 | B1 | 1224 | 1231 | 1.006 | 82 | 512 | ||
10 | B1 | 1135 | 1142 | 1.007 | 82 | 513 | ||
11 | B1 | 901 | 928 | 1.029 | 82 | 514 | ||
12 | B2 | 3036 | 2973 | 0.979 | 82 | 515 | ||
13 | B2 | 2974 | 2934 | 0.987 | 82 | 516 | ||
14 | B2 | 1459 | 1440 | 0.987 | 82 | 517 | ||
15 | B2 | 859 | 883 | 1.028 | 82 | 518 | ||
16 | B2 | 629 | 625 | 0.994 | 82 | 519 | ||
17 | E | 3018 | 2959 | 0.980 | 82 | 520 | ||
18 | E | 2975 | 2862 | 0.962 | 82 | 521 | ||
19 | E | 1452 | 1441 | 0.993 | 82 | 522 | ||
20 | E | 1249 | 1252 | 1.002 | 82 | 523 | ||
21 | E | 1211 | 1217 | 1.005 | 82 | 524 | ||
22 | E | 877 | 893 | 1.018 | 82 | 525 | ||
23 | E | 736 | 746 | 1.013 | 82 | 526 | ||
CH3CH2CH2CN | Butanenitrile | 1 | A' | 3026 | 2977 | 0.984 | 83 | 527 |
2 | A' | 2975 | 2895 | 0.973 | 83 | 528 | ||
3 | A' | 2958 | 2888 | 0.976 | 83 | 529 | ||
4 | A' | 2956 | 2883 | 0.975 | 83 | 530 | ||
5 | A' | 2260 | 2263 | 1.001 | 83 | 531 | ||
6 | A' | 1477 | 1472 | 0.996 | 83 | 532 | ||
7 | A' | 1464 | 1457 | 0.996 | 83 | 533 | ||
8 | A' | 1439 | 1438 | 0.999 | 83 | 534 | ||
9 | A' | 1388 | 1393 | 1.004 | 83 | 535 | ||
10 | A' | 1344 | 1346 | 1.002 | 83 | 536 | ||
11 | A' | 1277 | 1334 | 1.045 | 83 | 537 | ||
12 | A' | 1080 | 1100 | 1.019 | 83 | 538 | ||
13 | A' | 999 | 1053 | 1.054 | 83 | 539 | ||
14 | A' | 924 | 920 | 0.996 | 83 | 540 | ||
15 | A' | 852 | 842 | 0.988 | 83 | 541 | ||
16 | A' | 514 | 551 | 1.072 | 83 | 542 | ||
17 | A' | 340 | 358 | 1.052 | 83 | 543 | ||
18 | A' | 163 | 83 | 544 | ||||
19 | A" | 3023 | 2986 | 0.988 | 83 | 545 | ||
20 | A" | 3000 | 2964 | 0.988 | 83 | 546 | ||
21 | A" | 2980 | 2950 | 0.990 | 83 | 547 | ||
22 | A" | 1471 | 1469 | 0.999 | 83 | 548 | ||
23 | A" | 1297 | 1267 | 0.977 | 83 | 549 | ||
24 | A" | 1231 | 1234 | 1.002 | 83 | 550 | ||
25 | A" | 1104 | 1083 | 0.981 | 83 | 551 | ||
26 | A" | 860 | 871 | 1.013 | 83 | 552 | ||
27 | A" | 732 | 764 | 1.044 | 83 | 553 | ||
28 | A" | 372 | 370 | 0.994 | 83 | 554 | ||
29 | A" | 242 | 83 | 555 | ||||
30 | A" | 94 | 83 | 556 |
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400 | ![]() |
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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 |