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 | 3151 | 3127 | 47 | A | 3080 | A1 | ||
2 | A | 3072 | 3048 | 36 | A | 3012 | A1 | ||
3 | A | 3063 | 3039 | 27 | A | 3012 | A1 | ||
4 | A | 2936 | 2914 | 14 | A | 2900 | A1 | ||
5 | A | 1671 | 1658 | 14 | A | 1644 | A1 | ||
6 | A | 1448 | 1437 | 4 | A | 1433 | A1 | ||
7 | A | 1422 | 1411 | -2 | A | 1413 | A1 | ||
8 | A | 1291 | 1281 | -14 | A | 1295 | A1 | ||
9 | A | 1231 | 1221 | -42 | A | 1263 | A2 | ||
10 | A | 1057 | 1049 | -71 | A | 1120 | A1 | ||
11 | A | 1003 | 995 | 0 | A | 995 | A2 | ||
12 | A | 902 | 895 | -23 | A | 918 | A2 | ||
13 | A | 886 | 879 | 3 | A | 876 | A1 | ||
14 | A | 658 | 652 | 90 | A | 562 | A2 | ||
15 | A | 363 | 360 | -61 | A | 421 | A1 | ||
16 | A | 292 | 290 | 153 | A | 137 | A2 | ||
17 | A | 87 | 86 | -16 | A | 102 | A1 | ||
18 | A | 3151 | 3127 | 47 | B | 3080 | B1 | ||
19 | A | 3071 | 3047 | 35 | B | 3012 | B1 | ||
20 | A | 3062 | 3039 | 27 | B | 3012 | B1 | ||
21 | A | 2975 | 2953 | -29 | B | 2982 | B2 | ||
22 | A | 1655 | 1642 | 2 | B | 1640 | B1 | ||
23 | A | 1422 | 1411 | -2 | B | 1413 | B1 | ||
24 | A | 1300 | 1290 | -24 | B | 1314 | B1 | ||
25 | A | 1273 | 1263 | -17 | B | 1280 | B1 | ||
26 | A | 1137 | 1128 | 68 | B | 1060 | B1 | ||
27 | A | 1004 | 997 | 2 | B | 995 | B1 | ||
28 | A | 936 | 929 | -66 | B | 995 | B2 | ||
29 | A | 901 | 894 | -26 | B | 920 | B2 | ||
30 | A | 876 | 869 | 109 | B | 760 | B2 | ||
31 | A | 595 | 591 | -130 | B | 721 | B2 | ||
32 | A | 443 | 440 | 19 | B | 421 | B1 | ||
33 | A | 103 | 102 | -229 | 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.