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 | 3145 | 3102 | 39 | A1 | 3063 | |||
2 | A1 | 3115 | 3072 | 29 | A1 | 3043 | |||
3 | A1 | 1572 | 1550 | -22 | A1 | 1572 | |||
4 | A1 | 1439 | 1420 | 6 | A1 | 1414 | |||
5 | A1 | 1190 | 1174 | -109 | A1 | 1283 | |||
6 | A1 | 1138 | 1122 | -38 | A1 | 1160 | |||
7 | A1 | 1069 | 1055 | -8 | A1 | 1063 | |||
8 | A1 | 987 | 974 | 10 | A1 | 964 | |||
9 | A1 | 659 | 650 | 31 | A1 | 619 | |||
10 | A2 | 976 | 963 | 27 | A2 | 936 | |||
11 | A2 | 910 | 897 | 34 | A2 | 863 | |||
12 | A2 | 746 | 736 | -15 | A2 | 751 | |||
13 | A2 | 345 | 340 | -81 | A2 | 421 | |||
14 | B1 | 940 | 927 | B1 | 760 reassinged to mode 15 | ||||
15 | B1 | 732 | 722 | -38 | B1 | 760 | 696 questionable | ||
16 | B1 | 340 | 335 | -35 | B1 | 370 | |||
17 | B2 | 3131 | 3088 | 13 | B2 | 3075 | |||
18 | B2 | 3111 | 3068 | 25 | B2 | 3043 | |||
19 | B2 | 1565 | 1543 | -22 | B2 | 1565 | |||
20 | B2 | 1392 | 1373 | -71 | B2 | 1444 | |||
21 | B2 | 1271 | 1254 | 15 | B2 | 1239 | |||
22 | B2 | 1057 | 1043 | -9 | B2 | 1052 | |||
23 | B2 | 1020 | 1006 | -3 | B2 | 1009 | |||
24 | B2 | 609 | 601 | -63 | B2 | 664 |
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.