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 | 3241 | 3132 | 29 | A1 | 3103 | |||
2 | A1 | 3211 | 3103 | 22 | A1 | 3081 | |||
3 | A1 | 3185 | 3079 | 84 | A1 | 2995 | |||
4 | A1 | 1619 | 1565 | 9 | A1 | 1556 | |||
5 | A1 | 1407 | 1360 | -16 | A1 | 1376 | authors label as uncertain | ||
6 | A1 | 1199 | 1159 | -208 | A1 | 1367 | |||
7 | A1 | 1119 | 1082 | -81 | A1 | 1163 | |||
8 | A1 | 989 | 956 | -134 | A1 | 1090 | |||
9 | A1 | 900 | 870 | -102 | A1 | 972 | |||
10 | A1 | 769 | 743 | -253 | A1 | 996 | |||
11 | A1 | 703 | 679 | 23 | A1 | 656 | |||
12 | A2 | 1124 | 1086 | -8 | A2 | 1094 | authors label as uncertain | ||
13 | A2 | 924 | 893 | -17 | A2 | 910 | |||
14 | A2 | 903 | 873 | 73 | A2 | 800 | authors label as uncertain | ||
15 | A2 | 766 | 740 | -34 | A2 | 774 | authors label as uncertain | ||
16 | A2 | 546 | 528 | -8 | A2 | 536 | |||
17 | B1 | 3192 | 3085 | -1 | B1 | 3086 | |||
18 | B1 | 1119 | 1082 | -19 | B1 | 1101 | authors label as uncertain | ||
19 | B1 | 1008 | 974 | 213 | B1 | 761 | authors label as uncertain | ||
20 | B1 | 759 | 733 | -9 | B1 | 742 | |||
21 | B1 | 637 | 615 | -13 | B1 | 628 | |||
22 | B1 | 512 | 495 | -5 | B1 | 500 | |||
23 | B2 | 3217 | 3109 | 24 | B2 | 3085 | |||
24 | B2 | 3187 | 3081 | 10 | B2 | 3071 | |||
25 | B2 | 1341 | 1296 | -19 | B2 | 1315 | |||
26 | B2 | 1273 | 1230 | -11 | B2 | 1241 | |||
27 | B2 | 1206 | 1166 | -18 | B2 | 1184 | |||
28 | B2 | 983 | 950 | -25 | B2 | 975 | authors label as uncertain | ||
29 | B2 | 863 | 834 | -16 | B2 | 850 | |||
30 | B2 | 825 | 798 | -14 | 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.