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 | A1 | 3173 | 3121 | 18 | A1 | 3103 | |||
2 | A1 | 3140 | 3089 | 8 | A1 | 3081 | |||
3 | A1 | 3117 | 3066 | 71 | A1 | 2995 | |||
4 | A1 | 1606 | 1580 | 24 | A1 | 1556 | |||
5 | A1 | 1404 | 1381 | 5 | A1 | 1376 | authors label as uncertain | ||
6 | A1 | 1180 | 1160 | -207 | A1 | 1367 | |||
7 | A1 | 1086 | 1068 | -95 | A1 | 1163 | |||
8 | A1 | 976 | 960 | -130 | A1 | 1090 | |||
9 | A1 | 919 | 904 | -68 | A1 | 972 | |||
10 | A1 | 752 | 740 | -256 | A1 | 996 | |||
11 | A1 | 661 | 651 | -5 | A1 | 656 | |||
12 | A2 | 1073 | 1056 | -38 | A2 | 1094 | authors label as uncertain | ||
13 | A2 | 869 | 855 | -55 | A2 | 910 | |||
14 | A2 | 842 | 828 | 28 | A2 | 800 | authors label as uncertain | ||
15 | A2 | 780 | 767 | -7 | A2 | 774 | authors label as uncertain | ||
16 | A2 | 539 | 530 | -6 | A2 | 536 | |||
17 | B1 | 3118 | 3067 | -19 | B1 | 3086 | |||
18 | B1 | 1086 | 1068 | -33 | B1 | 1101 | authors label as uncertain | ||
19 | B1 | 950 | 935 | 174 | B1 | 761 | authors label as uncertain | ||
20 | B1 | 750 | 738 | -4 | B1 | 742 | |||
21 | B1 | 603 | 593 | -35 | B1 | 628 | |||
22 | B1 | 500 | 492 | -8 | B1 | 500 | |||
23 | B2 | 3149 | 3098 | 13 | B2 | 3085 | |||
24 | B2 | 3121 | 3070 | -1 | B2 | 3071 | |||
25 | B2 | 1304 | 1282 | -33 | B2 | 1315 | |||
26 | B2 | 1242 | 1221 | -20 | B2 | 1241 | |||
27 | B2 | 1182 | 1162 | -22 | B2 | 1184 | |||
28 | B2 | 967 | 952 | -23 | B2 | 975 | authors label as uncertain | ||
29 | B2 | 849 | 835 | -15 | B2 | 850 | |||
30 | B2 | 812 | 799 | -13 | B2 | 812 |
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.