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' | 3202 | 3066 | 31 | A' | 3035 | |||
2 | A' | 3182 | 3048 | 17 | A' | 3031 | |||
3 | A' | 3077 | 2947 | -19 | A' | 2966 | |||
4 | A' | 3065 | 2935 | -29 | A' | 2964 | |||
5 | A' | 1854 | 1776 | 5 | A' | 1771 | |||
6 | A' | 1493 | 1430 | -30 | A' | 1460 | |||
7 | A' | 1467 | 1405 | -35 | A' | 1440 | |||
8 | A' | 1460 | 1398 | -32 | A' | 1430 | |||
9 | A' | 1386 | 1327 | -48 | A' | 1375 | |||
10 | A' | 1292 | 1237 | -11 | A' | 1248 | |||
11 | A' | 1202 | 1151 | -8 | A' | 1159 | |||
12 | A' | 1098 | 1052 | -8 | A' | 1060 | |||
13 | A' | 989 | 947 | -33 | A' | 980 | |||
14 | A' | 877 | 840 | -4 | A' | 844 | |||
15 | A' | 650 | 622 | -17 | A' | 639 | |||
16 | A' | 414 | 396 | -33 | A' | 429 | |||
17 | A' | 277 | 265 | -38 | A' | 303 | |||
18 | A" | 3155 | 3021 | 16 | A" | 3005 | |||
19 | A" | 3147 | 3013 | 19 | A" | 2994 | |||
20 | A" | 1471 | 1409 | -51 | A" | 1460 | |||
21 | A" | 1469 | 1406 | -24 | A" | 1430 | |||
22 | A" | 1176 | 1126 | -61 | A" | 1187 | |||
23 | A" | 1058 | 1013 | -23 | A" | 1036 | |||
24 | A" | 609 | 583 | -24 | A" | 607 | |||
25 | A" | 180 | 172 | -15 | A" | 187 | |||
26 | A" | 76 | 73 | -63 | A" | 136 | |||
27 | A" | 50 | 47 | -63 | 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.