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' | 3176 | 3063 | 28 | A' | 3035 | |||
2 | A' | 3174 | 3061 | 30 | A' | 3031 | |||
3 | A' | 3064 | 2954 | -12 | A' | 2966 | |||
4 | A' | 3063 | 2953 | -11 | A' | 2964 | |||
5 | A' | 1803 | 1739 | -32 | A' | 1771 | |||
6 | A' | 1502 | 1448 | -12 | A' | 1460 | |||
7 | A' | 1477 | 1424 | -16 | A' | 1440 | |||
8 | A' | 1474 | 1421 | -9 | A' | 1430 | |||
9 | A' | 1404 | 1354 | -21 | A' | 1375 | |||
10 | A' | 1275 | 1229 | -19 | A' | 1248 | |||
11 | A' | 1209 | 1165 | 6 | A' | 1159 | |||
12 | A' | 1076 | 1037 | -23 | A' | 1060 | |||
13 | A' | 987 | 951 | -29 | A' | 980 | |||
14 | A' | 857 | 826 | -18 | A' | 844 | |||
15 | A' | 641 | 618 | -21 | A' | 639 | |||
16 | A' | 422 | 407 | -22 | A' | 429 | |||
17 | A' | 279 | 269 | -34 | A' | 303 | |||
18 | A" | 3141 | 3029 | 24 | A" | 3005 | |||
19 | A" | 3129 | 3017 | 23 | A" | 2994 | |||
20 | A" | 1489 | 1435 | -25 | A" | 1460 | |||
21 | A" | 1482 | 1429 | -1 | A" | 1430 | |||
22 | A" | 1174 | 1132 | -55 | A" | 1187 | |||
23 | A" | 1066 | 1028 | -8 | A" | 1036 | |||
24 | A" | 606 | 585 | -22 | A" | 607 | |||
25 | A" | 180 | 174 | -13 | A" | 187 | |||
26 | A" | 129 | 124 | -12 | A" | 136 | |||
27 | A" | 28 | 27 | -83 | 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.