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 | A1g | 3247 | 3094 | 32 | A1g | 3062 | |||
2 | A1g | 1017 | 969 | -23 | A1g | 992 | |||
3 | A2g | 1377 | 1312 | -14 | A2g | 1326 | |||
4 | A2u | 636 | 606 | -67 | A2u | 673 | |||
5 | B1u | 3211 | 3059 | -9 | B1u | 3068 | |||
6 | B1u | 996 | 949 | -61 | B1u | 1010 | |||
7 | B2g | 800 | 762 | -233 | B2g | 995 | |||
8 | B2g | 2145i | 2043i | -2746 | B2g | 703 | |||
9 | B2u | 1436 | 1368 | 58 | B2u | 1310 | |||
10 | B2u | 1187 | 1131 | -19 | B2u | 1150 | |||
11 | E1g | 727 | 692 | -157 | E1g | 849 | |||
12 | E1u | 3237 | 3084 | 21 | E1u | 3063 | |||
13 | E1u | 1519 | 1447 | -39 | E1u | 1486 | |||
14 | E1u | 1067 | 1017 | -21 | E1u | 1038 | |||
15 | E2g | 3221 | 3069 | 22 | E2g | 3047 | |||
16 | E2g | 1645 | 1568 | -28 | E2g | 1596 | |||
17 | E2g | 1210 | 1153 | -25 | E2g | 1178 | |||
18 | E2g | 614 | 585 | -21 | E2g | 606 | |||
19 | E2u | 566 | 539 | -436 | E2u | 975 | |||
20 | E2u | 354i | 338i | -748 | E2u | 410 |
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.