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 | A1 | 3372 | 3053 | -41 | A1 | 3094 | |||
2 | A1 | 3334 | 3019 | -52 | A1 | 3071 | |||
3 | A1 | 2206 | 1998 | 138 | A1 | 1860 | |||
4 | A1 | 1591 | 1440 | 25 | A1 | 1415 | |||
5 | A1 | 1382 | 1252 | -19 | A1 | 1271 | |||
6 | A1 | 1231 | 1115 | 60 | A1 | 1055 | |||
7 | A1 | 1072 | 971 | -39 | A1 | 1010 | |||
8 | A1 | 1064 | 963 | -19 | A1 | 982 | |||
9 | A1 | 667 | 604 | 4 | A1 | 600 | |||
10 | A2 | 1089 | 986 | A2 | |||||
11 | A2 | 970 | 878 | A2 | |||||
12 | A2 | 634 | 574 | A2 | |||||
13 | A2 | 449 | 407 | A2 | |||||
14 | B1 | 1040 | 941 | 103 | B1 | 838 | |||
15 | B1 | 840 | 761 | 24 | B1 | 737 | |||
16 | B1 | 430 | 389 | 1 | B1 | 388 | |||
17 | B2 | 3368 | 3050 | -36 | B2 | 3086 | |||
18 | B2 | 3315 | 3002 | -47 | B2 | 3049 | |||
19 | B2 | 1627 | 1473 | 22 | B2 | 1451 | |||
20 | B2 | 1523 | 1379 | -15 | B2 | 1394 | |||
21 | B2 | 1358 | 1230 | -77 | B2 | 1307 | |||
22 | B2 | 1200 | 1087 | -7 | B2 | 1094 | |||
23 | B2 | 891 | 807 | -42 | B2 | 849 | |||
24 | B2 | 259 | 235 | -237 | B2 | 472 |
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.