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 | 3262 | 3130 | 120 | Ag | 3010 | |||
2 | Ag | 1380 | 1325 | -90 | Ag | 1415 | |||
3 | Ag | 982 | 942 | -67 | Ag | 1009 | |||
4 | Ag | 745 | 715 | -21 | Ag | 736 | |||
5 | Au | 367 | 352 | 17 | Au | 335 | |||
6 | B1u | 3260 | 3128 | 42 | B1u | 3086 | |||
7 | B1u | 1200 | 1152 | -52 | B1u | 1204 | |||
8 | B1u | 1078 | 1035 | -58 | B1u | 1093 | |||
9 | B2g | 962 | 923 | -71 | B2g | 994 | |||
10 | B2g | 780 | 748 | -53 | B2g | 801 | |||
11 | B2u | 1457 | 1398 | -50 | B2u | 1448 | |||
12 | B2u | 1087 | 1043 | -61 | B2u | 1104 | |||
13 | B2u | 688 | 660 | -223 | B2u | 883 | |||
14 | B3g | 1512 | 1450 | -75 | B3g | 1525 | |||
15 | B3g | 1320 | 1267 | -23 | B3g | 1290 | |||
16 | B3g | 650 | 624 | -16 | B3g | 640 | |||
17 | B3u | 915 | 878 | -51 | B3u | 929 | |||
18 | B3u | 323 | 310 | 56 | B3u | 254 |
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.