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' | 3570 | 3160 | 100 | A' | 3060 | |||
2 | A' | 3515 | 3111 | 51 | A' | 3060 | |||
3 | A' | 3475 | 3075 | 60 | A' | 3015 | |||
4 | A' | 3468 | 3069 | 71 | A' | 2998 | |||
5 | A' | 3445 | 3049 | 51 | A' | 2998 | |||
6 | A' | 3414 | 3021 | 83 | A' | 2938 | |||
7 | A' | 3318 | 2937 | 18 | A' | 2919 | |||
8 | A' | 1858 | 1645 | -11 | A' | 1656 | |||
9 | A' | 1812 | 1604 | 2 | A' | 1602 | |||
10 | A' | 1677 | 1484 | 39 | A' | 1445 | |||
11 | A' | 1592 | 1409 | -26 | A' | 1435 | |||
12 | A' | 1570 | 1390 | -1 | A' | 1391 | |||
13 | A' | 1505 | 1332 | -25 | A' | 1357 | |||
14 | A' | 1409 | 1247 | -53 | A' | 1300 | |||
15 | A' | 1365 | 1208 | -46 | A' | 1254 | |||
16 | A' | 1263 | 1118 | -51 | A' | 1169 | |||
17 | A' | 1134 | 1003 | -22 | A' | 1025 | |||
18 | A' | 1035 | 916 | -48 | A' | 964 | |||
19 | A' | 953 | 843 | 3 | A' | 840 | |||
20 | A' | 643 | 569 | -58 | A' | 627 | |||
21 | A' | 399 | 353 | -49 | A' | 402 | |||
22 | A' | 222 | 196 | 52 | A' | 144 | |||
23 | A" | 3462 | 3064 | 89 | A" | 2975 | |||
24 | A" | 1671 | 1479 | 8 | A" | 1471 | |||
25 | A" | 1152 | 1019 | 10 | A" | 1009 | |||
26 | A" | 1120 | 992 | -5 | A" | 997 | |||
27 | A" | 1066 | 944 | 23 | A" | 921 | |||
28 | A" | 983 | 870 | -36 | A" | 906 | |||
29 | A" | 842 | 745 | -28 | A" | 773 | |||
30 | A" | 675 | 597 | -30 | A" | 627 | |||
31 | A" | 370 | 327 | -129 | A" | 456 | |||
32 | A" | 136 | 120 | -51 | A" | 171 | |||
33 | A" | 112 | 99 |
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.