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 | 3615 | 3426 | -249 | A | 3675 | |||
2 | A | 3268 | 3097 | -5 | A | 3102 | |||
3 | A | 3222 | 3054 | 32 | A | 3022 | |||
4 | A | 3181 | 3015 | 20 | A | 2995 | |||
5 | A | 3055 | 2896 | -38 | A | 2934 | |||
6 | A | 3012 | 2855 | -11 | A | 2866 | |||
7 | A | 1753 | 1662 | 8 | A | 1654 | |||
8 | A | 1573 | 1491 | 38 | A | 1453 | |||
9 | A | 1521 | 1441 | 27 | A | 1414 | |||
10 | A | 1470 | 1393 | 10 | A | 1384 | |||
11 | A | 1358 | 1287 | -33 | A | 1320 | |||
12 | A | 1302 | 1234 | -59 | A | 1293 | |||
13 | A | 1271 | 1205 | 14 | A | 1191 | |||
14 | A | 1172 | 1111 | -21 | A | 1132 | |||
15 | A | 1058 | 1003 | -107 | A | 1110 | |||
16 | A | 1050 | 995 | -42 | A | 1038 | |||
17 | A | 1008 | 956 | -39 | A | 995 | |||
18 | A | 993 | 941 | 22 | A | 919 | |||
19 | A | 927 | 878 | -7 | A | 885 | |||
20 | A | 641 | 608 | 2 | A | 606 | |||
21 | A | 472 | 447 | ||||||
22 | A | 315 | 299 | -79 | A | 377 | |||
23 | A | 264 | 250 | -27 | A | 277 | |||
24 | A | 89 | 84 | -104 | A | 188 |
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.