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 | 3171 | 3051 | 32 | A1 | 3019 | |||
2 | A | 3103 | 2985 | 48 | A1 | 2937 | |||
3 | A | 3048 | 2932 | 1201 | A1 | 1731 | |||
4 | A | 1732 | 1667 | 232 | A1 | 1435 | |||
5 | A | 1513 | 1455 | 91 | A1 | 1364 | |||
6 | A | 1511 | 1454 | 388 | A1 | 1066 | |||
7 | A | 1439 | 1384 | 607 | A1 | 777 | |||
8 | A | 1113 | 1071 | 686 | A1 | 385 | |||
9 | A | 933 | 897 | -2066 | A2 | 2963 | |||
10 | A | 796 | 766 | -660 | A2 | 1426 | |||
11 | A | 386 | 372 | -505 | A2 | 877 | |||
12 | A | 65 | 63 | -14 | A2 | 77 | |||
13 | B | 3170 | 3050 | 78 | B1 | 2972 | |||
14 | B | 3111 | 2992 | 1538 | B1 | 1454 | |||
15 | B | 3041 | 2926 | 1835 | B1 | 1091 | |||
16 | B | 1531 | 1473 | 989 | B1 | 484 | |||
17 | B | 1506 | 1449 | 1323 | B1 | 125 | |||
18 | B | 1432 | 1378 | -1641 | B2 | 3019 | |||
19 | B | 1270 | 1222 | -1715 | B2 | 2937 | |||
20 | B | 1151 | 1107 | -303 | B2 | 1410 | |||
21 | B | 929 | 894 | -470 | B2 | 1364 | |||
22 | B | 533 | 512 | -704 | B2 | 1216 | |||
23 | B | 496 | 477 | -414 | B2 | 891 | |||
24 | B | 139 | 134 | -396 | 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.