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 | A | 3041 | 3022 | 49 | A | 2973 | |||
2 | A | 2973 | 2953 | 53 | A | 2900 | |||
3 | A | 1533 | 1523 | ||||||
4 | A | 1348 | 1339 | -48 | A | 1387 | |||
5 | A | 1146 | 1138 | -64 | A | 1202 | |||
6 | A | 1065 | 1058 | -85 | A | 1143 | |||
7 | A | 918 | 912 | -125 | A | 1037 | |||
8 | A | 823 | 818 | -138 | A | 956 | |||
9 | A | 803 | 798 | -12 | A | 810 | |||
10 | A | 671 | 667 | -70 | A | 737 | |||
11 | A | 347 | 344 | -8 | A | 352 | |||
12 | B | 3043 | 3023 | 56 | B | 2967 | |||
13 | B | 2967 | 2947 | 53 | B | 2894 | |||
14 | B | 1513 | 1503 | 20 | B | 1483 | |||
15 | B | 1288 | 1280 | -66 | B | 1346 | |||
16 | B | 1126 | 1118 | -78 | B | 1196 | |||
17 | B | 1054 | 1047 | -82 | B | 1129 | |||
18 | B | 938 | 932 | -146 | B | 1078 | |||
19 | B | 761 | 756 | -170 | B | 926 | |||
20 | B | 612 | 608 | -90 | B | 698 | |||
21 | B | 149 | 148 | -45 | B | 193 |
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.