Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
You are here: Comparisons > Vibrations > Vibrations |
Calculated |   | Experimental | |||||||
---|---|---|---|---|---|---|---|---|---|
Mode Number | Symmetry | Frequency | Scaled Frequency |
Harm. diff |
Fund. diff |
Symmetry | Harmonic Frequency |
Fundamental Frequency |
Comment |
1 | A | 3241 | 3128 | 48 | A | 3080 | A1 | ||
2 | A | 3155 | 3044 | 32 | A | 3012 | A1 | ||
3 | A | 3141 | 3031 | 19 | A | 3012 | A1 | ||
4 | A | 3026 | 2920 | 20 | A | 2900 | A1 | ||
5 | A | 1729 | 1668 | 24 | A | 1644 | A1 | ||
6 | A | 1442 | 1392 | -41 | A | 1433 | A1 | ||
7 | A | 1419 | 1369 | -44 | A | 1413 | A1 | ||
8 | A | 1304 | 1259 | -36 | A | 1295 | A1 | ||
9 | A | 1249 | 1205 | -58 | A | 1263 | A2 | ||
10 | A | 1079 | 1041 | -79 | A | 1120 | A1 | ||
11 | A | 1025 | 990 | -5 | A | 995 | A2 | ||
12 | A | 938 | 905 | -13 | A | 918 | A2 | ||
13 | A | 912 | 880 | 4 | A | 876 | A1 | ||
14 | A | 681 | 658 | 96 | A | 562 | A2 | ||
15 | A | 370 | 357 | -64 | A | 421 | A1 | ||
16 | A | 297 | 286 | 149 | A | 137 | A2 | ||
17 | A | 90 | 87 | -15 | A | 102 | A1 | ||
18 | A | 3241 | 3128 | 48 | B | 3080 | B1 | ||
19 | A | 3154 | 3043 | 31 | B | 3012 | B1 | ||
20 | A | 3141 | 3031 | 19 | B | 3012 | B1 | ||
21 | A | 3077 | 2969 | -13 | B | 2982 | B2 | ||
22 | A | 1715 | 1655 | 15 | B | 1640 | B1 | ||
23 | A | 1428 | 1378 | -35 | B | 1413 | B1 | ||
24 | A | 1317 | 1270 | -44 | B | 1314 | B1 | ||
25 | A | 1282 | 1237 | -43 | B | 1280 | B1 | ||
26 | A | 1165 | 1124 | 64 | B | 1060 | B1 | ||
27 | A | 1028 | 992 | -3 | B | 995 | B1 | ||
28 | A | 976 | 942 | -53 | B | 995 | B2 | ||
29 | A | 936 | 904 | -16 | B | 920 | B2 | ||
30 | A | 887 | 856 | 96 | B | 760 | B2 | ||
31 | A | 614 | 592 | -129 | B | 721 | B2 | ||
32 | A | 450 | 434 | 13 | B | 421 | B1 | ||
33 | A | 105 | 101 | -230 | B | 331 | B2 |
See section Calculated; Vibrations; Scale Factors; Set scaling factors to change the scale factors used here.
See section Calculated; Vibrations; Scale Factors; Calculate a scale factor to determine the least squares best scaling factor.
See section Calculated; Vibrations; Scale Factors; Scale factor uncertainty for information on where the above scaling factor is from.