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 | 3279 | 3125 | 22 | A1 | 3103 | |||
2 | A1 | 3263 | 3109 | 28 | A1 | 3081 | |||
3 | A1 | 3230 | 3078 | 83 | A1 | 2995 | |||
4 | A1 | 1574 | 1500 | -56 | A1 | 1556 | |||
5 | A1 | 1394 | 1329 | -47 | A1 | 1376 | authors label as uncertain | ||
6 | A1 | 1188 | 1132 | -235 | A1 | 1367 | |||
7 | A1 | 1107 | 1055 | -108 | A1 | 1163 | |||
8 | A1 | 994 | 947 | -143 | A1 | 1090 | |||
9 | A1 | 905 | 863 | -109 | A1 | 972 | |||
10 | A1 | 766 | 730 | -266 | A1 | 996 | |||
11 | A1 | 644 | 613 | -43 | A1 | 656 | |||
12 | A2 | 1119 | 1067 | -27 | A2 | 1094 | authors label as uncertain | ||
13 | A2 | 910 | 867 | -43 | A2 | 910 | |||
14 | A2 | 886 | 845 | 45 | A2 | 800 | authors label as uncertain | ||
15 | A2 | 781 | 744 | -30 | A2 | 774 | authors label as uncertain | ||
16 | A2 | 541 | 516 | -20 | A2 | 536 | |||
17 | B1 | 3246 | 3093 | 7 | B1 | 3086 | |||
18 | B1 | 1112 | 1060 | -41 | B1 | 1101 | authors label as uncertain | ||
19 | B1 | 991 | 945 | 184 | B1 | 761 | authors label as uncertain | ||
20 | B1 | 760 | 724 | -18 | B1 | 742 | |||
21 | B1 | 631 | 601 | -27 | B1 | 628 | |||
22 | B1 | 511 | 487 | -13 | B1 | 500 | |||
23 | B2 | 3255 | 3101 | 16 | B2 | 3085 | |||
24 | B2 | 3230 | 3078 | 7 | B2 | 3071 | |||
25 | B2 | 1338 | 1275 | -40 | B2 | 1315 | |||
26 | B2 | 1264 | 1205 | -36 | B2 | 1241 | |||
27 | B2 | 1215 | 1157 | -27 | B2 | 1184 | |||
28 | B2 | 999 | 952 | -23 | B2 | 975 | authors label as uncertain | ||
29 | B2 | 867 | 826 | -24 | B2 | 850 | |||
30 | B2 | 824 | 785 | -27 | 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.