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 | 3042 | 3025 | 74 | A1 | 2951 | |||
2 | A1 | 3012 | 2995 | 133 | A1 | 2862 | |||
3 | A1 | 1524 | 1515 | 47 | A1 | 1468 | |||
4 | A1 | 1141 | 1135 | -18 | A1 | 1153 | |||
5 | A1 | 952 | 947 | -57 | A1 | 1004 | |||
6 | A1 | 152 | 151 | -48 | A1 | 199 | |||
7 | A2 | 1247 | 1240 | -20 | A2 | 1260 | |||
8 | A2 | 980 | 975 | 34 | A2 | 941 | |||
9 | B1 | 1246 | 1240 | 9 | B1 | 1231 | |||
10 | B1 | 1145 | 1139 | -3 | B1 | 1142 | |||
11 | B1 | 883 | 878 | -50 | B1 | 928 | |||
12 | B2 | 3078 | 3061 | 88 | B2 | 2973 | |||
13 | B2 | 3003 | 2986 | 52 | B2 | 2934 | |||
14 | B2 | 1502 | 1493 | 54 | B2 | 1440 | |||
15 | B2 | 862 | 857 | -26 | B2 | 883 | |||
16 | B2 | 636 | 632 | 7 | B2 | 625 | |||
17 | E | 3058 | 3041 | 82 | E | 2959 | |||
18 | E | 3003 | 2987 | 125 | E | 2862 | |||
19 | E | 1495 | 1487 | 46 | E | 1441 | |||
20 | E | 1268 | 1261 | 9 | E | 1252 | |||
21 | E | 1222 | 1215 | -2 | E | 1217 | |||
22 | E | 857 | 852 | -41 | E | 893 | |||
23 | E | 733 | 729 | -16 | E | 746 |
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.