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 | 3248 | 3151 | 48 | A1 | 3103 | |||
2 | A1 | 3239 | 3142 | 61 | A1 | 3081 | |||
3 | A1 | 3196 | 3101 | 106 | A1 | 2995 | |||
4 | A1 | 1574 | 1527 | -29 | A1 | 1556 | |||
5 | A1 | 1390 | 1349 | -27 | A1 | 1376 | authors label as uncertain | ||
6 | A1 | 1170 | 1135 | -232 | A1 | 1367 | |||
7 | A1 | 1096 | 1063 | -100 | A1 | 1163 | |||
8 | A1 | 977 | 948 | -142 | A1 | 1090 | |||
9 | A1 | 904 | 877 | -95 | A1 | 972 | |||
10 | A1 | 755 | 732 | -264 | A1 | 996 | |||
11 | A1 | 667 | 647 | -9 | A1 | 656 | |||
12 | A2 | 1107 | 1074 | -20 | A2 | 1094 | authors label as uncertain | ||
13 | A2 | 894 | 867 | -43 | A2 | 910 | |||
14 | A2 | 842 | 817 | 17 | A2 | 800 | authors label as uncertain | ||
15 | A2 | 771 | 748 | -26 | A2 | 774 | authors label as uncertain | ||
16 | A2 | 520 | 504 | -32 | A2 | 536 | |||
17 | B1 | 3221 | 3125 | 39 | B1 | 3086 | |||
18 | B1 | 1108 | 1074 | -27 | B1 | 1101 | authors label as uncertain | ||
19 | B1 | 975 | 946 | 185 | B1 | 761 | authors label as uncertain | ||
20 | B1 | 742 | 719 | -23 | B1 | 742 | |||
21 | B1 | 611 | 592 | -36 | B1 | 628 | |||
22 | B1 | 496 | 481 | -19 | B1 | 500 | |||
23 | B2 | 3222 | 3125 | 40 | B2 | 3085 | |||
24 | B2 | 3197 | 3101 | 30 | B2 | 3071 | |||
25 | B2 | 1325 | 1285 | -30 | B2 | 1315 | |||
26 | B2 | 1256 | 1218 | -23 | B2 | 1241 | |||
27 | B2 | 1205 | 1169 | -15 | B2 | 1184 | |||
28 | B2 | 977 | 948 | -27 | B2 | 975 | authors label as uncertain | ||
29 | B2 | 848 | 823 | -27 | B2 | 850 | |||
30 | B2 | 805 | 781 | -31 | 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.