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 | A1 | 3117 | 3117 | 158 | A1 | 2959 | |||
2 | A1 | 3100 | 3100 | 170 | A1 | 2930 | |||
3 | A1 | 1596 | 1596 | 123 | A1 | 1473 | |||
4 | A1 | 1554 | 1554 | 93 | A1 | 1461 | |||
5 | A1 | 1380 | 1380 | 38 | A1 | 1342 | |||
6 | A1 | 1023 | 1023 | -111 | A1 | 1134 | |||
7 | A1 | 853 | 853 | -165 | A1 | 1018 | |||
8 | A1 | 790 | 790 | -118 | A1 | 908 | |||
9 | A2 | 3153 | 3153 | 153 | A2 | 3000 | |||
10 | A2 | 1274 | 1274 | -9 | A2 | 1283 | |||
11 | A2 | 1136 | 1136 | -49 | A2 | 1185 | |||
12 | A2 | 882 | 882 | -104 | A2 | 986 | |||
13 | B1 | 3180 | 3180 | 173 | B1 | 3007 | |||
14 | B1 | 3147 | 3147 | 207 | B1 | 2940 | |||
15 | B1 | 1229 | 1229 | 4 | B1 | 1225 | |||
16 | B1 | 1120 | 1120 | -22 | B1 | 1142 | |||
17 | B1 | 797 | 797 | -39 | B1 | 836 | |||
18 | B1 | 54 | 54 | -36 | B1 | 90 | |||
19 | B2 | 3093 | 3093 | 127 | B2 | 2966 | |||
20 | B2 | 1572 | 1572 | 64 | B2 | 1508 | |||
21 | B2 | 1328 | 1328 | -130 | B2 | 1458 | |||
22 | B2 | 1310 | 1310 | -53 | B2 | 1363 | |||
23 | B2 | 981 | 981 | -247 | B2 | 1228 | |||
24 | B2 | 919 | 919 | -17 | B2 | 936 |
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.