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 | Ag | 3291 | 2996 | ||||||
2 | Ag | 1691 | 1539 | 51 | Ag | 1488 | |||
3 | Ag | 1363 | 1241 | -17 | Ag | 1259 | |||
4 | Au | 356 | 324 | 240 | Au | 84 | |||
5 | B1u | 3280 | 2986 | ||||||
6 | B1u | 1588 | 1446 | ||||||
7 | B2g | 1201 | 1094 | 192 | B3u | 901 | |||
8 | B2u | 3410 | 3104 | 2001 | B2g | 1103 | |||
9 | B2u | 897 | 816 | ||||||
10 | B3g | 3394 | 3090 | 2277 | B2u | 813 | |||
11 | B3g | 1335 | 1215 | -1764 | B1u | 2979 | |||
12 | B3u | 1083 | 986 | -426 | B1u | 1412 |
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.