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 | 3189 | 3054 | 35 | A1 | 3019 | |||
2 | A1 | 3058 | 2929 | -8 | A1 | 2937 | |||
3 | A1 | 1746 | 1673 | -58 | A1 | 1731 | |||
4 | A1 | 1508 | 1444 | 9 | A1 | 1435 | |||
5 | A1 | 1436 | 1375 | 11 | A1 | 1364 | |||
6 | A1 | 1111 | 1064 | -2 | A1 | 1066 | |||
7 | A1 | 808 | 774 | -3 | A1 | 777 | |||
8 | A1 | 386 | 369 | -16 | A1 | 385 | |||
9 | A2 | 3125 | 2993 | 30 | A2 | 2963 | |||
10 | A2 | 1508 | 1444 | 18 | A2 | 1426 | |||
11 | A2 | 928 | 889 | 12 | A2 | 877 | |||
12 | A2 | 40 | 38 | -39 | A2 | 77 | |||
13 | B1 | 3132 | 2999 | 27 | B1 | 2972 | |||
14 | B1 | 1528 | 1464 | 10 | B1 | 1454 | |||
15 | B1 | 1149 | 1101 | 10 | B1 | 1091 | |||
16 | B1 | 499 | 477 | -7 | B1 | 484 | |||
17 | B1 | 133 | 127 | 2 | B1 | 125 | |||
18 | B2 | 3188 | 3053 | 34 | B2 | 3019 | |||
19 | B2 | 3052 | 2923 | -14 | B2 | 2937 | |||
20 | B2 | 1501 | 1438 | 28 | B2 | 1410 | |||
21 | B2 | 1430 | 1369 | 5 | B2 | 1364 | |||
22 | B2 | 1280 | 1225 | 9 | B2 | 1216 | |||
23 | B2 | 931 | 892 | 1 | B2 | 891 | |||
24 | B2 | 534 | 511 | -19 | 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.