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 | 3382 | 3045 | 55 | A | 2990 | |||
2 | A | 3361 | 3026 | 43 | A | 2983 | |||
3 | A | 3246 | 2923 | 10 | A | 2913 | |||
4 | A | 1629 | 1467 | 41 | A | 1426 | |||
5 | A | 1618 | 1457 | 38 | A | 1419 | |||
6 | A | 1517 | 1366 | 55 | A | 1311 | |||
7 | A | 1102 | 993 | 38 | A | 955 | |||
8 | A | 1098 | 989 | 40 | A | 949 | |||
9 | A | 702 | 632 | -62 | A | 694 | |||
10 | A | 463 | 417 | -92 | A | 509 | |||
11 | A | 224 | 202 | -38 | A | 240 | |||
12 | A | 156 | 141 | 7 | A | 134 | |||
13 | A | 73 | 66 | -51 | A | 117 | |||
14 | B | 3382 | 3045 | 55 | B | 2990 | |||
15 | B | 3359 | 3025 | 42 | B | 2983 | |||
16 | B | 3245 | 2922 | 7 | B | 2915 | |||
17 | B | 1631 | 1469 | 39 | B | 1430 | |||
18 | B | 1616 | 1455 | 40 | B | 1415 | |||
19 | B | 1511 | 1360 | 57 | B | 1303 | |||
20 | B | 1102 | 992 | 37 | B | 955 | |||
21 | B | 1096 | 987 | 38 | B | 949 | |||
22 | B | 697 | 628 | -63 | B | 691 | |||
23 | B | 245 | 221 | -53 | B | 274 | |||
24 | B | 162 | 146 | 12 | B | 134 |
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.