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 | 3271 | 3271 | 168 | A1 | 3103 | |||
2 | A1 | 3250 | 3250 | 169 | A1 | 3081 | |||
3 | A1 | 3217 | 3217 | 222 | A1 | 2995 | |||
4 | A1 | 1607 | 1607 | 51 | A1 | 1556 | |||
5 | A1 | 1410 | 1410 | 34 | A1 | 1376 | authors label as uncertain | ||
6 | A1 | 1204 | 1204 | -163 | A1 | 1367 | |||
7 | A1 | 1124 | 1124 | -39 | A1 | 1163 | |||
8 | A1 | 998 | 998 | -92 | A1 | 1090 | |||
9 | A1 | 905 | 905 | -67 | A1 | 972 | |||
10 | A1 | 775 | 775 | -221 | A1 | 996 | |||
11 | A1 | 696 | 696 | 40 | A1 | 656 | |||
12 | A2 | 1134 | 1134 | 40 | A2 | 1094 | authors label as uncertain | ||
13 | A2 | 916 | 916 | 6 | A2 | 910 | |||
14 | A2 | 896 | 896 | 96 | A2 | 800 | authors label as uncertain | ||
15 | A2 | 773 | 773 | -1 | A2 | 774 | authors label as uncertain | ||
16 | A2 | 547 | 547 | 11 | A2 | 536 | |||
17 | B1 | 3232 | 3232 | 146 | B1 | 3086 | |||
18 | B1 | 1128 | 1128 | 27 | B1 | 1101 | authors label as uncertain | ||
19 | B1 | 1012 | 1012 | 251 | B1 | 761 | authors label as uncertain | ||
20 | B1 | 759 | 759 | 17 | B1 | 742 | |||
21 | B1 | 631 | 631 | 3 | B1 | 628 | |||
22 | B1 | 515 | 515 | 15 | B1 | 500 | |||
23 | B2 | 3248 | 3248 | 163 | B2 | 3085 | |||
24 | B2 | 3218 | 3218 | 147 | B2 | 3071 | |||
25 | B2 | 1352 | 1352 | 37 | B2 | 1315 | |||
26 | B2 | 1283 | 1283 | 42 | B2 | 1241 | |||
27 | B2 | 1218 | 1218 | 34 | B2 | 1184 | |||
28 | B2 | 996 | 996 | 21 | B2 | 975 | authors label as uncertain | ||
29 | B2 | 869 | 869 | 19 | B2 | 850 | |||
30 | B2 | 831 | 831 | 19 | 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.