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 | 3922 | 3696 | 21 | A | 3675 | |||
2 | A | 3316 | 3124 | 22 | A | 3102 | |||
3 | A | 3245 | 3057 | 35 | A | 3022 | |||
4 | A | 3221 | 3035 | 40 | A | 2995 | |||
5 | A | 3121 | 2941 | 7 | A | 2934 | |||
6 | A | 3073 | 2895 | 29 | A | 2866 | |||
7 | A | 1759 | 1658 | 4 | A | 1654 | |||
8 | A | 1571 | 1480 | 27 | A | 1453 | |||
9 | A | 1518 | 1431 | 17 | A | 1414 | |||
10 | A | 1460 | 1376 | -7 | A | 1384 | |||
11 | A | 1344 | 1267 | -53 | A | 1320 | |||
12 | A | 1306 | 1230 | -63 | A | 1293 | |||
13 | A | 1259 | 1186 | -5 | A | 1191 | |||
14 | A | 1192 | 1123 | -8 | A | 1132 | |||
15 | A | 1099 | 1036 | -74 | A | 1110 | |||
16 | A | 1028 | 968 | -69 | A | 1038 | |||
17 | A | 991 | 934 | -61 | A | 995 | |||
18 | A | 949 | 894 | -25 | A | 919 | |||
19 | A | 944 | 889 | 4 | A | 885 | |||
20 | A | 661 | 623 | 17 | A | 606 | |||
21 | A | 449 | 423 | ||||||
22 | A | 344 | 324 | -53 | A | 377 | |||
23 | A | 264 | 249 | -28 | A | 277 | |||
24 | A | 111 | 104 | -84 | 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.