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 | 3338 | 3338 | 235 | A1 | 3103 | |||
2 | A1 | 3328 | 3328 | 247 | A1 | 3081 | |||
3 | A1 | 3281 | 3281 | 286 | A1 | 2995 | |||
4 | A1 | 1661 | 1661 | 105 | A1 | 1556 | |||
5 | A1 | 1458 | 1458 | 82 | A1 | 1376 | authors label as uncertain | ||
6 | A1 | 1228 | 1228 | -139 | A1 | 1367 | |||
7 | A1 | 1147 | 1147 | -16 | A1 | 1163 | |||
8 | A1 | 1017 | 1017 | -73 | A1 | 1090 | |||
9 | A1 | 958 | 958 | -14 | A1 | 972 | |||
10 | A1 | 796 | 796 | -200 | A1 | 996 | |||
11 | A1 | 712 | 712 | 56 | A1 | 656 | |||
12 | A2 | 1157 | 1157 | 63 | A2 | 1094 | authors label as uncertain | ||
13 | A2 | 944 | 944 | 34 | A2 | 910 | |||
14 | A2 | 918 | 918 | 118 | A2 | 800 | authors label as uncertain | ||
15 | A2 | 846 | 846 | 72 | A2 | 774 | authors label as uncertain | ||
16 | A2 | 550 | 550 | 14 | A2 | 536 | |||
17 | B1 | 3310 | 3310 | 224 | B1 | 3086 | |||
18 | B1 | 1174 | 1174 | 73 | B1 | 1101 | authors label as uncertain | ||
19 | B1 | 1031 | 1031 | 270 | B1 | 761 | authors label as uncertain | ||
20 | B1 | 802 | 802 | 60 | B1 | 742 | |||
21 | B1 | 674 | 674 | 46 | B1 | 628 | |||
22 | B1 | 528 | 528 | 28 | B1 | 500 | |||
23 | B2 | 3311 | 3311 | 226 | B2 | 3085 | |||
24 | B2 | 3280 | 3280 | 209 | B2 | 3071 | |||
25 | B2 | 1376 | 1376 | 61 | B2 | 1315 | |||
26 | B2 | 1315 | 1315 | 74 | B2 | 1241 | |||
27 | B2 | 1258 | 1258 | 74 | B2 | 1184 | |||
28 | B2 | 1022 | 1022 | 47 | B2 | 975 | authors label as uncertain | ||
29 | B2 | 883 | 883 | 33 | B2 | 850 | |||
30 | B2 | 841 | 841 | 29 | 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.