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 | ||
0.918 ± 0.016 | 19 | 193 | cccbdb |
Formula | Name | Mode | Symmetry | Frequency | Count | |||
---|---|---|---|---|---|---|---|---|
Theory | Experiment | ratio | molecules | vibrations | ||||
Si2 | Silicon diatomic | 1 | Σg | 569 | 507 | 0.890 | 1 | 1 |
CO | Carbon monoxide | 1 | Σ | 2264 | 2143 | 0.947 | 2 | 2 |
CS | carbon monosulfide | 1 | Σ | 1357 | 1272 | 0.938 | 3 | 3 |
HCN | Hydrogen cyanide | 1 | Σ | 3570 | 3312 | 0.928 | 4 | 4 |
2 | Σ | 2253 | 2089 | 0.927 | 4 | 5 | ||
3 | Π | 767 | 712 | 0.928 | 4 | 6 | ||
HCP | Phosphaethyne | 1 | Σ | 3476 | 3217 | 0.925 | 5 | 7 |
2 | Σ | 1374 | 1278 | 0.930 | 5 | 8 | ||
3 | Π | 737 | 674 | 0.915 | 5 | 9 | ||
HBO | Boron hydride oxide | 1 | Σ | 2998 | 2850 | 0.951 | 6 | 10 |
2 | Σ | 1915 | 1826 | 0.954 | 6 | 11 | ||
3 | Π | 793 | 756 | 0.953 | 6 | 12 | ||
HO2 | Hydroperoxy radical | 1 | A' | 3831 | 3436 | 0.897 | 7 | 13 |
2 | A' | 1497 | 1392 | 0.930 | 7 | 14 | ||
3 | A' | 1201 | 1098 | 0.914 | 7 | 15 | ||
HOF | Hypofluorous acid | 1 | A' | 3927 | 3578 | 0.911 | 8 | 16 |
2 | A' | 1450 | 1362 | 0.940 | 8 | 17 | ||
3 | A' | 1028 | 893 | 0.869 | 8 | 18 | ||
HOCl | hypochlorous acid | 1 | A' | 3943 | 3609 | 0.915 | 9 | 19 |
2 | A' | 1331 | 1239 | 0.931 | 9 | 20 | ||
3 | A' | 776 | 724 | 0.934 | 9 | 21 | ||
BF3 | Borane, trifluoro- | 1 | A1' | 915 | 888 | 0.970 | 10 | 22 |
2 | A2" | 716 | 691 | 0.965 | 10 | 23 | ||
3 | E' | 1536 | 1449 | 0.943 | 10 | 24 | ||
4 | E' | 492 | 480 | 0.976 | 10 | 25 | ||
AlF3 | Aluminum trifluoride | 1 | A1' | 728 | 690 | 0.948 | 11 | 26 |
2 | A2" | 309 | 297 | 0.962 | 11 | 27 | ||
3 | E' | 1015 | 935 | 0.921 | 11 | 28 | ||
4 | E' | 265 | 263 | 0.992 | 11 | 29 | ||
NH2OH | hydroxylamine | 1 | A' | 3995 | 3650 | 0.914 | 12 | 30 |
2 | A' | 3594 | 3294 | 0.916 | 12 | 31 | ||
3 | A' | 1743 | 1605 | 0.920 | 12 | 32 | ||
4 | A' | 1467 | 1353 | 0.923 | 12 | 33 | ||
5 | A' | 1214 | 1115 | 0.919 | 12 | 34 | ||
6 | A' | 1016 | 895 | 0.881 | 12 | 35 | ||
7 | A" | 3686 | 3359 | 0.911 | 12 | 36 | ||
8 | A" | 1384 | 1295 | 0.935 | 12 | 37 | ||
9 | A" | 420 | 386 | 0.918 | 12 | 38 | ||
C2H5N | Aziridine | 1 | A' | 3681 | 3338 | 0.907 | 13 | 39 |
2 | A' | 3351 | 3079 | 0.919 | 13 | 40 | ||
3 | A' | 3259 | 3015 | 0.925 | 13 | 41 | ||
4 | A' | 1626 | 1482 | 0.912 | 13 | 42 | ||
5 | A' | 1360 | 1237 | 0.909 | 13 | 43 | ||
6 | A' | 1322 | 1211 | 0.916 | 13 | 44 | ||
7 | A' | 1200 | 1090 | 0.909 | 13 | 45 | ||
8 | A' | 1057 | 998 | 0.944 | 13 | 46 | ||
9 | A' | 941 | 856 | 0.910 | 13 | 47 | ||
10 | A' | 820 | 773 | 0.943 | 13 | 48 | ||
11 | A" | 3338 | 3079 | 0.922 | 13 | 49 | ||
12 | A" | 3249 | 3015 | 0.928 | 13 | 50 | ||
13 | A" | 1585 | 1463 | 0.923 | 13 | 51 | ||
14 | A" | 1342 | 1268 | 0.945 | 13 | 52 | ||
15 | A" | 1222 | 1131 | 0.926 | 13 | 53 | ||
16 | A" | 1187 | 1095 | 0.922 | 13 | 54 | ||
17 | A" | 965 | 904 | 0.937 | 13 | 55 | ||
18 | A" | 943 | 817 | 0.867 | 13 | 56 | ||
CH2CHCH3 | Propene | 1 | A' | 3366 | 3090 | 0.918 | 14 | 57 |
2 | A' | 3283 | 3013 | 0.918 | 14 | 58 | ||
3 | A' | 3270 | 2991 | 0.915 | 14 | 59 | ||
4 | A' | 3246 | 2954 | 0.910 | 14 | 60 | ||
5 | A' | 3154 | 2871 | 0.910 | 14 | 61 | ||
6 | A' | 1815 | 1650 | 0.909 | 14 | 62 | ||
7 | A' | 1581 | 1470 | 0.930 | 14 | 63 | ||
8 | A' | 1535 | 1420 | 0.925 | 14 | 64 | ||
9 | A' | 1491 | 1378 | 0.924 | 14 | 65 | ||
10 | A' | 1387 | 1297 | 0.935 | 14 | 66 | ||
11 | A' | 1250 | 1171 | 0.937 | 14 | 67 | ||
12 | A' | 990 | 963 | 0.972 | 14 | 68 | ||
13 | A' | 971 | 920 | 0.948 | 14 | 69 | ||
14 | A' | 438 | 428 | 0.977 | 14 | 70 | ||
15 | A" | 3221 | 2954 | 0.917 | 14 | 71 | ||
16 | A" | 1566 | 1443 | 0.921 | 14 | 72 | ||
17 | A" | 1129 | 1045 | 0.926 | 14 | 73 | ||
18 | A" | 1074 | 991 | 0.922 | 14 | 74 | ||
19 | A" | 987 | 912 | 0.924 | 14 | 75 | ||
20 | A" | 610 | 578 | 0.947 | 14 | 76 | ||
21 | A" | 202 | 174 | 0.862 | 14 | 77 | ||
CH3OCH3 | Dimethyl ether | 1 | A1 | 3270 | 2996 | 0.916 | 15 | 78 |
2 | A1 | 3125 | 2817 | 0.901 | 15 | 79 | ||
3 | A1 | 1609 | 1464 | 0.910 | 15 | 80 | ||
4 | A1 | 1580 | 1452 | 0.919 | 15 | 81 | ||
5 | A1 | 1338 | 1244 | 0.930 | 15 | 82 | ||
6 | A1 | 1010 | 928 | 0.919 | 15 | 83 | ||
7 | A1 | 433 | 418 | 0.965 | 15 | 84 | ||
8 | A2 | 3179 | 2952 | 0.929 | 15 | 85 | ||
9 | A2 | 1574 | 1464 | 0.930 | 15 | 86 | ||
10 | A2 | 1222 | 1150 | 0.941 | 15 | 87 | ||
11 | A2 | 212 | 203 | 0.959 | 15 | 88 | ||
12 | B1 | 3177 | 2925 | 0.921 | 15 | 89 | ||
13 | B1 | 1585 | 1464 | 0.924 | 15 | 90 | ||
14 | B1 | 1260 | 1179 | 0.936 | 15 | 91 | ||
15 | B1 | 263 | 242 | 0.920 | 15 | 92 | ||
16 | B2 | 3268 | 2996 | 0.917 | 15 | 93 | ||
17 | B2 | 3113 | 2817 | 0.905 | 15 | 94 | ||
18 | B2 | 1592 | 1464 | 0.920 | 15 | 95 | ||
19 | B2 | 1542 | 1452 | 0.941 | 15 | 96 | ||
20 | B2 | 1286 | 1227 | 0.954 | 15 | 97 | ||
21 | B2 | 1184 | 1102 | 0.931 | 15 | 98 | ||
CH3SCH3 | Dimethyl sulfide | 1 | A1 | 3277 | 2997 | 0.914 | 16 | 99 |
2 | A1 | 3170 | 2925 | 0.923 | 16 | 100 | ||
3 | A1 | 1576 | 1447 | 0.918 | 16 | 101 | ||
4 | A1 | 1473 | 1337 | 0.908 | 16 | 102 | ||
5 | A1 | 1121 | 1030 | 0.919 | 16 | 103 | ||
6 | A1 | 748 | 695 | 0.929 | 16 | 104 | ||
7 | A1 | 282 | 280 | 0.993 | 16 | 105 | ||
8 | A2 | 3263 | 2970 | 0.910 | 16 | 106 | ||
9 | A2 | 1548 | 1427 | 0.922 | 16 | 107 | ||
10 | A2 | 1021 | 946 | 0.926 | 16 | 108 | ||
11 | A2 | 184 | 175 | 0.949 | 16 | 109 | ||
12 | B1 | 3258 | 2970 | 0.912 | 16 | 110 | ||
13 | B1 | 1558 | 1439 | 0.923 | 16 | 111 | ||
14 | B1 | 1058 | 973 | 0.919 | 16 | 112 | ||
15 | B1 | 194 | 183 | 0.943 | 16 | 113 | ||
16 | B2 | 3278 | 2999 | 0.915 | 16 | 114 | ||
17 | B2 | 3172 | 2919 | 0.920 | 16 | 115 | ||
18 | B2 | 1567 | 1442 | 0.920 | 16 | 116 | ||
19 | B2 | 1448 | 1315 | 0.908 | 16 | 117 | ||
20 | B2 | 975 | 903 | 0.926 | 16 | 118 | ||
21 | B2 | 806 | 742 | 0.920 | 16 | 119 | ||
CH3CH2NH2 | Ethylamine | 1 | A' | 3645 | 3345 | 0.918 | 17 | 120 |
2 | A' | 3239 | 2985 | 0.922 | 17 | 121 | ||
3 | A' | 3174 | 2840 | 0.895 | 17 | 122 | ||
4 | A' | 3153 | 2860 | 0.907 | 17 | 123 | ||
5 | A' | 1746 | 1622 | 0.929 | 17 | 124 | ||
6 | A' | 1594 | 1487 | 0.933 | 17 | 125 | ||
7 | A' | 1576 | 1465 | 0.930 | 17 | 126 | ||
8 | A' | 1501 | 1378 | 0.918 | 17 | 127 | ||
9 | A' | 1459 | 1397 | 0.957 | 17 | 128 | ||
10 | A' | 1216 | 1016 | 0.836 | 17 | 129 | ||
11 | A' | 1136 | 1086 | 0.956 | 17 | 130 | ||
12 | A' | 950 | 892 | 0.939 | 17 | 131 | ||
13 | A' | 921 | 773 | 0.840 | 17 | 132 | ||
14 | A' | 419 | 403 | 0.961 | 17 | 133 | ||
15 | A" | 3734 | 3412 | 0.914 | 17 | 134 | ||
16 | A" | 3240 | 2924 | 0.902 | 17 | 135 | ||
17 | A" | 3212 | 2906 | 0.905 | 17 | 136 | ||
18 | A" | 1583 | 1455 | 0.919 | 17 | 137 | ||
19 | A" | 1458 | 1238 | 0.849 | 17 | 138 | ||
20 | A" | 1341 | 1293 | 0.964 | 17 | 139 | ||
21 | A" | 1052 | 1117 | 1.062 | 17 | 140 | ||
22 | A" | 811 | 816 | 1.007 | 17 | 141 | ||
23 | A" | 319 | 259 | 0.811 | 17 | 142 | ||
24 | A" | 271 | 218 | 0.803 | 17 | 143 | ||
CH3SSCH3 | Disulfide, dimethyl | 1 | A | 3299 | 2990 | 0.906 | 18 | 144 |
2 | A | 3285 | 2983 | 0.908 | 18 | 145 | ||
3 | A | 3189 | 2913 | 0.913 | 18 | 146 | ||
4 | A | 1569 | 1426 | 0.909 | 18 | 147 | ||
5 | A | 1556 | 1419 | 0.912 | 18 | 148 | ||
6 | A | 1464 | 1311 | 0.895 | 18 | 149 | ||
7 | A | 1050 | 955 | 0.909 | 18 | 150 | ||
8 | A | 1046 | 949 | 0.908 | 18 | 151 | ||
9 | A | 766 | 694 | 0.906 | 18 | 152 | ||
10 | A | 546 | 509 | 0.932 | 18 | 153 | ||
11 | A | 247 | 240 | 0.970 | 18 | 154 | ||
12 | A | 164 | 134 | 0.816 | 18 | 155 | ||
13 | A | 100 | 117 | 1.173 | 18 | 156 | ||
14 | B | 3299 | 2990 | 0.906 | 18 | 157 | ||
15 | B | 3284 | 2983 | 0.908 | 18 | 158 | ||
16 | B | 3188 | 2915 | 0.915 | 18 | 159 | ||
17 | B | 1573 | 1430 | 0.909 | 18 | 160 | ||
18 | B | 1549 | 1415 | 0.913 | 18 | 161 | ||
19 | B | 1456 | 1303 | 0.895 | 18 | 162 | ||
20 | B | 1051 | 955 | 0.909 | 18 | 163 | ||
21 | B | 1041 | 949 | 0.912 | 18 | 164 | ||
22 | B | 761 | 691 | 0.908 | 18 | 165 | ||
23 | B | 278 | 274 | 0.985 | 18 | 166 | ||
24 | B | 175 | 134 | 0.767 | 18 | 167 | ||
C3H8 | Propane | 1 | A1 | 3243 | 2977 | 0.918 | 19 | 168 |
2 | A1 | 3162 | 2962 | 0.937 | 19 | 169 | ||
3 | A1 | 3159 | 2887 | 0.914 | 19 | 170 | ||
4 | A1 | 1601 | 1476 | 0.922 | 19 | 171 | ||
5 | A1 | 1578 | 1462 | 0.927 | 19 | 172 | ||
6 | A1 | 1509 | 1392 | 0.922 | 19 | 173 | ||
7 | A1 | 1243 | 1158 | 0.932 | 19 | 174 | ||
8 | A1 | 922 | 869 | 0.942 | 19 | 175 | ||
9 | A1 | 382 | 369 | 0.965 | 19 | 176 | ||
10 | A2 | 3232 | 2967 | 0.918 | 19 | 177 | ||
11 | A2 | 1578 | 1451 | 0.920 | 19 | 178 | ||
12 | A2 | 1385 | 1278 | 0.923 | 19 | 179 | ||
13 | A2 | 953 | 940 | 0.987 | 19 | 180 | ||
14 | A2 | 233 | 216 | 0.928 | 19 | 181 | ||
15 | B1 | 3242 | 2973 | 0.917 | 19 | 182 | ||
16 | B1 | 3197 | 2968 | 0.929 | 19 | 183 | ||
17 | B1 | 1595 | 1472 | 0.923 | 19 | 184 | ||
18 | B1 | 1286 | 1192 | 0.927 | 19 | 185 | ||
19 | B1 | 782 | 748 | 0.957 | 19 | 186 | ||
20 | B1 | 291 | 268 | 0.921 | 19 | 187 | ||
21 | B2 | 3241 | 2968 | 0.916 | 19 | 188 | ||
22 | B2 | 3156 | 2887 | 0.915 | 19 | 189 | ||
23 | B2 | 1585 | 1464 | 0.924 | 19 | 190 | ||
24 | B2 | 1500 | 1378 | 0.919 | 19 | 191 | ||
25 | B2 | 1446 | 1338 | 0.925 | 19 | 192 | ||
26 | B2 | 1120 | 1054 | 0.941 | 19 | 193 | ||
27 | B2 | 977 | 922 | 0.943 | 19 | 194 |
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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 |