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 | 3174 | 3067 | 48 | A1 | 3019 | |||
2 | A | 3128 | 3023 | 86 | A1 | 2937 | |||
3 | A | 3037 | 2935 | 1204 | A1 | 1731 | |||
4 | A | 1606 | 1552 | 117 | A1 | 1435 | |||
5 | A | 1499 | 1448 | 84 | A1 | 1364 | |||
6 | A | 1498 | 1448 | 382 | A1 | 1066 | |||
7 | A | 1446 | 1397 | 620 | A1 | 777 | |||
8 | A | 1109 | 1071 | 686 | A1 | 385 | |||
9 | A | 944 | 912 | -2051 | A2 | 2963 | |||
10 | A | 787 | 760 | -666 | A2 | 1426 | |||
11 | A | 365 | 353 | -524 | A2 | 877 | |||
12 | A | 53 | 51 | -26 | A2 | 77 | |||
13 | B | 3172 | 3065 | 93 | B1 | 2972 | |||
14 | B | 3134 | 3029 | 1575 | B1 | 1454 | |||
15 | B | 3034 | 2932 | 1841 | B1 | 1091 | |||
16 | B | 1513 | 1462 | 978 | B1 | 484 | |||
17 | B | 1500 | 1450 | 1325 | B1 | 125 | |||
18 | B | 1441 | 1392 | -1627 | B2 | 3019 | |||
19 | B | 1278 | 1235 | -1702 | B2 | 2937 | |||
20 | B | 1146 | 1107 | -303 | B2 | 1410 | |||
21 | B | 940 | 908 | -456 | B2 | 1364 | |||
22 | B | 513 | 495 | -721 | B2 | 1216 | |||
23 | B | 475 | 459 | -432 | B2 | 891 | |||
24 | B | 147 | 142 | -388 | B2 | 530 |
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.