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 | 3091 | 3068 | 49 | A1 | 3019 | |||
2 | A | 3018 | 2995 | 58 | A1 | 2937 | |||
3 | A | 2968 | 2946 | 1215 | A1 | 1731 | |||
4 | A | 1652 | 1639 | 204 | A1 | 1435 | |||
5 | A | 1475 | 1464 | 100 | A1 | 1364 | |||
6 | A | 1473 | 1462 | 396 | A1 | 1066 | |||
7 | A | 1393 | 1383 | 606 | A1 | 777 | |||
8 | A | 1078 | 1070 | 685 | A1 | 385 | |||
9 | A | 903 | 896 | -2067 | A2 | 2963 | |||
10 | A | 759 | 753 | -673 | A2 | 1426 | |||
11 | A | 376 | 373 | -504 | A2 | 877 | |||
12 | A | 65 | 64 | -13 | A2 | 77 | |||
13 | B | 3090 | 3066 | 94 | B1 | 2972 | |||
14 | B | 3026 | 3003 | 1549 | B1 | 1454 | |||
15 | B | 2961 | 2939 | 1848 | B1 | 1091 | |||
16 | B | 1494 | 1482 | 998 | B1 | 484 | |||
17 | B | 1468 | 1457 | 1332 | B1 | 125 | |||
18 | B | 1386 | 1376 | -1643 | B2 | 3019 | |||
19 | B | 1217 | 1208 | -1729 | B2 | 2937 | |||
20 | B | 1112 | 1104 | -306 | B2 | 1410 | |||
21 | B | 890 | 883 | -481 | B2 | 1364 | |||
22 | B | 514 | 510 | -706 | B2 | 1216 | |||
23 | B | 478 | 475 | -416 | B2 | 891 | |||
24 | B | 136 | 135 | -395 | 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.