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 | 3227 | 3227 | 124 | A1 | 3103 | |||
2 | A1 | 3208 | 3208 | 127 | A1 | 3081 | |||
3 | A1 | 3181 | 3181 | 186 | A1 | 2995 | |||
4 | A1 | 1584 | 1584 | 28 | A1 | 1556 | |||
5 | A1 | 1364 | 1364 | -12 | A1 | 1376 | authors label as uncertain | ||
6 | A1 | 1177 | 1177 | -190 | A1 | 1367 | |||
7 | A1 | 1112 | 1112 | -51 | A1 | 1163 | |||
8 | A1 | 986 | 986 | -104 | A1 | 1090 | |||
9 | A1 | 887 | 887 | -85 | A1 | 972 | |||
10 | A1 | 764 | 764 | -232 | A1 | 996 | |||
11 | A1 | 715 | 715 | 59 | A1 | 656 | |||
12 | A2 | 1112 | 1112 | 18 | A2 | 1094 | authors label as uncertain | ||
13 | A2 | 915 | 915 | 5 | A2 | 910 | |||
14 | A2 | 877 | 877 | 77 | A2 | 800 | authors label as uncertain | ||
15 | A2 | 732 | 732 | -42 | A2 | 774 | authors label as uncertain | ||
16 | A2 | 535 | 535 | -1 | A2 | 536 | |||
17 | B1 | 3181 | 3181 | 95 | B1 | 3086 | |||
18 | B1 | 1099 | 1099 | -2 | B1 | 1101 | authors label as uncertain | ||
19 | B1 | 1003 | 1003 | 242 | B1 | 761 | authors label as uncertain | ||
20 | B1 | 745 | 745 | 3 | B1 | 742 | |||
21 | B1 | 620 | 620 | -8 | B1 | 628 | |||
22 | B1 | 509 | 509 | 9 | B1 | 500 | |||
23 | B2 | 3198 | 3198 | 113 | B2 | 3085 | |||
24 | B2 | 3182 | 3182 | 111 | B2 | 3071 | |||
25 | B2 | 1327 | 1327 | 12 | B2 | 1315 | |||
26 | B2 | 1265 | 1265 | 24 | B2 | 1241 | |||
27 | B2 | 1175 | 1175 | -9 | B2 | 1184 | |||
28 | B2 | 974 | 974 | -1 | B2 | 975 | authors label as uncertain | ||
29 | B2 | 859 | 859 | 9 | B2 | 850 | |||
30 | B2 | 815 | 815 | 3 | 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.