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 | 3291 | 3131 | 28 | A1 | 3103 | |||
2 | A1 | 3264 | 3106 | 25 | A1 | 3081 | |||
3 | A1 | 3229 | 3073 | 78 | A1 | 2995 | |||
4 | A1 | 1662 | 1581 | 25 | A1 | 1556 | |||
5 | A1 | 1448 | 1378 | 2 | A1 | 1376 | authors label as uncertain | ||
6 | A1 | 1223 | 1164 | -203 | A1 | 1367 | |||
7 | A1 | 1131 | 1076 | -87 | A1 | 1163 | |||
8 | A1 | 1005 | 956 | -134 | A1 | 1090 | |||
9 | A1 | 939 | 894 | -78 | A1 | 972 | |||
10 | A1 | 784 | 746 | -250 | A1 | 996 | |||
11 | A1 | 710 | 675 | 19 | A1 | 656 | |||
12 | A2 | 1138 | 1083 | -11 | A2 | 1094 | authors label as uncertain | ||
13 | A2 | 927 | 882 | -28 | A2 | 910 | |||
14 | A2 | 905 | 861 | 61 | A2 | 800 | authors label as uncertain | ||
15 | A2 | 813 | 773 | -1 | A2 | 774 | authors label as uncertain | ||
16 | A2 | 549 | 523 | -13 | A2 | 536 | |||
17 | B1 | 3245 | 3087 | 1 | B1 | 3086 | |||
18 | B1 | 1145 | 1090 | -11 | B1 | 1101 | authors label as uncertain | ||
19 | B1 | 1015 | 966 | 205 | B1 | 761 | authors label as uncertain | ||
20 | B1 | 786 | 748 | 6 | B1 | 742 | |||
21 | B1 | 654 | 622 | -6 | B1 | 628 | |||
22 | B1 | 520 | 495 | -5 | B1 | 500 | |||
23 | B2 | 3265 | 3107 | 22 | B2 | 3085 | |||
24 | B2 | 3231 | 3074 | 3 | B2 | 3071 | |||
25 | B2 | 1362 | 1296 | -19 | B2 | 1315 | |||
26 | B2 | 1297 | 1234 | -7 | B2 | 1241 | |||
27 | B2 | 1238 | 1178 | -6 | B2 | 1184 | |||
28 | B2 | 1006 | 957 | -18 | B2 | 975 | authors label as uncertain | ||
29 | B2 | 875 | 833 | -17 | B2 | 850 | |||
30 | B2 | 832 | 792 | -20 | 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.