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 | 3158 | 3129 | 66 | A1 | 3063 | |||
2 | A1 | 3121 | 3093 | 50 | A1 | 3043 | |||
3 | A1 | 1548 | 1534 | -38 | A1 | 1572 | |||
4 | A1 | 1400 | 1387 | -27 | A1 | 1414 | |||
5 | A1 | 1187 | 1177 | -106 | A1 | 1283 | |||
6 | A1 | 1111 | 1100 | -60 | A1 | 1160 | |||
7 | A1 | 1023 | 1014 | -49 | A1 | 1063 | |||
8 | A1 | 834 | 826 | -138 | A1 | 964 | |||
9 | A1 | 668 | 662 | 43 | A1 | 619 | |||
10 | A2 | 1018 | 1009 | 73 | A2 | 936 | |||
11 | A2 | 933 | 925 | 62 | A2 | 863 | |||
12 | A2 | 758 | 751 | 0 | A2 | 751 | |||
13 | A2 | 341 | 338 | -83 | A2 | 421 | |||
14 | B1 | 977 | 968 | B1 | 760 reassinged to mode 15 | ||||
15 | B1 | 749 | 742 | -18 | B1 | 760 | 696 questionable | ||
16 | B1 | 346 | 343 | -27 | B1 | 370 | |||
17 | B2 | 3141 | 3112 | 37 | B2 | 3075 | |||
18 | B2 | 3118 | 3089 | 46 | B2 | 3043 | |||
19 | B2 | 1510 | 1496 | -69 | B2 | 1565 | |||
20 | B2 | 1400 | 1387 | -57 | B2 | 1444 | |||
21 | B2 | 1266 | 1255 | 16 | B2 | 1239 | |||
22 | B2 | 1054 | 1045 | -7 | B2 | 1052 | |||
23 | B2 | 1005 | 996 | -13 | B2 | 1009 | |||
24 | B2 | 617 | 612 | -52 | B2 | 664 |
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.