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 | 3098 | 3019 | 30 | A1 | 2989 | |||
2 | A1 | 3085 | 3006 | 65 | A1 | 2941 | |||
3 | A1 | 2974 | 2898 | -13 | A1 | 2911 | |||
4 | A1 | 1690 | 1647 | -14 | A1 | 1661 | |||
5 | A1 | 1521 | 1482 | 12 | A1 | 1470 | |||
6 | A1 | 1457 | 1420 | 4 | A1 | 1416 | |||
7 | A1 | 1435 | 1398 | 32 | A1 | 1366 | |||
8 | A1 | 1085 | 1057 | -7 | A1 | 1064 | |||
9 | A1 | 800 | 779 | -22 | A1 | 801 | |||
10 | A1 | 372 | 363 | -20 | A1 | 383 | |||
11 | A2 | 3031 | 2953 | -17 | A2 | 2970 | |||
12 | A2 | 1496 | 1458 | -1 | A2 | 1459 | |||
13 | A2 | 1030 | 1003 | -73 | A2 | 1076 | |||
14 | A2 | 703 | 685 | A2 | assignment questionable (listed as 981) | ||||
15 | A2 | 158 | 154 | -39 | A2 | 193 | |||
16 | B1 | 3035 | 2958 | 13 | B1 | 2945 | |||
17 | B1 | 1512 | 1473 | 29 | B1 | 1444 | |||
18 | B1 | 1116 | 1087 | 8 | B1 | 1079 | |||
19 | B1 | 948 | 923 | 33 | B1 | 890 | |||
20 | B1 | 432 | 421 | -8 | B1 | 429 | |||
21 | B1 | 199 | 194 | -2 | B1 | 196 | |||
22 | B2 | 3194 | 3113 | 27 | B2 | 3086 | |||
23 | B2 | 3082 | 3003 | 23 | B2 | 2980 | |||
24 | B2 | 2968 | 2892 | -1 | B2 | 2893 | |||
25 | B2 | 1507 | 1468 | 10 | B2 | 1458 | |||
26 | B2 | 1429 | 1392 | 11 | B2 | 1381 | |||
27 | B2 | 1302 | 1269 | -13 | B2 | 1282 | |||
28 | B2 | 989 | 963 | -80 | B2 | 1043 | |||
29 | B2 | 968 | 943 | -31 | B2 | 974 | |||
30 | B2 | 431 | 420 | -10 | B2 | 430 |
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.