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 | 3132 | 3005 | 32 | A | 2973 | |||
2 | A | 3047 | 2923 | 23 | A | 2900 | |||
3 | A | 1566 | 1502 | ||||||
4 | A | 1439 | 1381 | -6 | A | 1387 | |||
5 | A | 1233 | 1183 | -19 | A | 1202 | |||
6 | A | 1156 | 1109 | -34 | A | 1143 | |||
7 | A | 1041 | 999 | -38 | A | 1037 | |||
8 | A | 966 | 927 | -29 | A | 956 | |||
9 | A | 847 | 812 | 2 | A | 810 | |||
10 | A | 741 | 711 | -26 | A | 737 | |||
11 | A | 376 | 361 | 9 | A | 352 | |||
12 | B | 3132 | 3005 | 38 | B | 2967 | |||
13 | B | 3044 | 2920 | 26 | B | 2894 | |||
14 | B | 1553 | 1490 | 7 | B | 1483 | |||
15 | B | 1376 | 1320 | -26 | B | 1346 | |||
16 | B | 1224 | 1174 | -22 | B | 1196 | |||
17 | B | 1146 | 1100 | -29 | B | 1129 | |||
18 | B | 1096 | 1052 | -26 | B | 1078 | |||
19 | B | 936 | 898 | -28 | B | 926 | |||
20 | B | 696 | 668 | -30 | B | 698 | |||
21 | B | 161 | 154 | -39 | 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.