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 | 3823 | 3650 | -25 | A | 3675 | |||
2 | A | 3273 | 3125 | 23 | A | 3102 | |||
3 | A | 3203 | 3059 | 37 | A | 3022 | |||
4 | A | 3185 | 3041 | 46 | A | 2995 | |||
5 | A | 3043 | 2905 | -29 | A | 2934 | |||
6 | A | 3001 | 2865 | -1 | A | 2866 | |||
7 | A | 1764 | 1684 | 30 | A | 1654 | |||
8 | A | 1541 | 1471 | 18 | A | 1453 | |||
9 | A | 1497 | 1429 | 15 | A | 1414 | |||
10 | A | 1444 | 1379 | -5 | A | 1384 | |||
11 | A | 1324 | 1264 | -56 | A | 1320 | |||
12 | A | 1289 | 1231 | -62 | A | 1293 | |||
13 | A | 1255 | 1198 | 7 | A | 1191 | |||
14 | A | 1173 | 1120 | -12 | A | 1132 | |||
15 | A | 1114 | 1064 | -46 | A | 1110 | |||
16 | A | 1042 | 995 | -43 | A | 1038 | |||
17 | A | 980 | 936 | -59 | A | 995 | |||
18 | A | 957 | 913 | -6 | A | 919 | |||
19 | A | 931 | 889 | 4 | A | 885 | |||
20 | A | 656 | 626 | 20 | A | 606 | |||
21 | A | 449 | 429 | ||||||
22 | A | 325 | 310 | -67 | A | 377 | |||
23 | A | 269 | 257 | -20 | A | 277 | |||
24 | A | 118 | 112 | -76 | 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.