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 | 3266 | 3133 | 30 | A1 | 3103 | |||
2 | A1 | 3242 | 3110 | 29 | A1 | 3081 | |||
3 | A1 | 3212 | 3082 | 87 | A1 | 2995 | |||
4 | A1 | 1605 | 1540 | -16 | A1 | 1556 | |||
5 | A1 | 1408 | 1351 | -25 | A1 | 1376 | authors label as uncertain | ||
6 | A1 | 1199 | 1150 | -217 | A1 | 1367 | |||
7 | A1 | 1120 | 1075 | -88 | A1 | 1163 | |||
8 | A1 | 993 | 953 | -137 | A1 | 1090 | |||
9 | A1 | 907 | 870 | -102 | A1 | 972 | |||
10 | A1 | 771 | 740 | -256 | A1 | 996 | |||
11 | A1 | 689 | 661 | 5 | A1 | 656 | |||
12 | A2 | 1129 | 1083 | -11 | A2 | 1094 | authors label as uncertain | ||
13 | A2 | 921 | 884 | -26 | A2 | 910 | |||
14 | A2 | 901 | 864 | 64 | A2 | 800 | authors label as uncertain | ||
15 | A2 | 774 | 742 | -32 | A2 | 774 | authors label as uncertain | ||
16 | A2 | 547 | 524 | -12 | A2 | 536 | |||
17 | B1 | 3224 | 3094 | 8 | B1 | 3086 | |||
18 | B1 | 1123 | 1077 | -24 | B1 | 1101 | authors label as uncertain | ||
19 | B1 | 1009 | 968 | 207 | B1 | 761 | authors label as uncertain | ||
20 | B1 | 761 | 730 | -12 | B1 | 742 | |||
21 | B1 | 635 | 609 | -19 | B1 | 628 | |||
22 | B1 | 514 | 493 | -7 | B1 | 500 | |||
23 | B2 | 3242 | 3110 | 25 | B2 | 3085 | |||
24 | B2 | 3213 | 3083 | 12 | B2 | 3071 | |||
25 | B2 | 1348 | 1293 | -22 | B2 | 1315 | |||
26 | B2 | 1277 | 1225 | -16 | B2 | 1241 | |||
27 | B2 | 1215 | 1166 | -18 | B2 | 1184 | |||
28 | B2 | 992 | 952 | -23 | B2 | 975 | authors label as uncertain | ||
29 | B2 | 866 | 831 | -19 | B2 | 850 | |||
30 | B2 | 827 | 794 | -18 | 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.