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 | A' | 3231 | 3081 | 46 | A' | 3035 | |||
2 | A' | 3218 | 3069 | 38 | A' | 3031 | |||
3 | A' | 3093 | 2950 | -16 | A' | 2966 | |||
4 | A' | 3091 | 2948 | -16 | A' | 2964 | |||
5 | A' | 1763 | 1682 | -89 | A' | 1771 | |||
6 | A' | 1536 | 1465 | 5 | A' | 1460 | |||
7 | A' | 1511 | 1441 | 1 | A' | 1440 | |||
8 | A' | 1493 | 1424 | -6 | A' | 1430 | |||
9 | A' | 1442 | 1376 | 1 | A' | 1375 | |||
10 | A' | 1299 | 1239 | -9 | A' | 1248 | |||
11 | A' | 1207 | 1151 | -8 | A' | 1159 | |||
12 | A' | 1076 | 1026 | -34 | A' | 1060 | |||
13 | A' | 1001 | 955 | -25 | A' | 980 | |||
14 | A' | 840 | 801 | -43 | A' | 844 | |||
15 | A' | 646 | 616 | -23 | A' | 639 | |||
16 | A' | 419 | 399 | -30 | A' | 429 | |||
17 | A' | 277 | 265 | -38 | A' | 303 | |||
18 | A" | 3183 | 3036 | 31 | A" | 3005 | |||
19 | A" | 3170 | 3023 | 29 | A" | 2994 | |||
20 | A" | 1523 | 1452 | -8 | A" | 1460 | |||
21 | A" | 1516 | 1446 | 16 | A" | 1430 | |||
22 | A" | 1171 | 1117 | -70 | A" | 1187 | |||
23 | A" | 1093 | 1043 | 7 | A" | 1036 | |||
24 | A" | 596 | 569 | -38 | A" | 607 | |||
25 | A" | 184 | 175 | -12 | A" | 187 | |||
26 | A" | 127 | 121 | -15 | A" | 136 | |||
27 | A" | 57 | 54 | -56 | A" | 110 |
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.