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' | 3279 | 3279 | 219 | A' | 3060 | |||
2 | A' | 3216 | 3216 | 156 | A' | 3060 | |||
3 | A' | 3200 | 3200 | 185 | A' | 3015 | |||
4 | A' | 3189 | 3189 | 191 | A' | 2998 | |||
5 | A' | 3179 | 3179 | 181 | A' | 2998 | |||
6 | A' | 3164 | 3164 | 226 | A' | 2938 | |||
7 | A' | 3064 | 3064 | 145 | A' | 2919 | |||
8 | A' | 1783 | 1783 | 127 | A' | 1656 | |||
9 | A' | 1719 | 1719 | 117 | A' | 1602 | |||
10 | A' | 1538 | 1538 | 93 | A' | 1445 | |||
11 | A' | 1511 | 1511 | 76 | A' | 1435 | |||
12 | A' | 1466 | 1466 | 75 | A' | 1391 | |||
13 | A' | 1440 | 1440 | 83 | A' | 1357 | |||
14 | A' | 1357 | 1357 | 57 | A' | 1300 | |||
15 | A' | 1327 | 1327 | 73 | A' | 1254 | |||
16 | A' | 1219 | 1219 | 50 | A' | 1169 | |||
17 | A' | 1093 | 1093 | 68 | A' | 1025 | |||
18 | A' | 996 | 996 | 32 | A' | 964 | |||
19 | A' | 919 | 919 | 79 | A' | 840 | |||
20 | A' | 629 | 629 | 2 | A' | 627 | |||
21 | A' | 399 | 399 | -3 | A' | 402 | |||
22 | A' | 223 | 223 | 79 | A' | 144 | |||
23 | A" | 3123 | 3123 | 148 | A" | 2975 | |||
24 | A" | 1529 | 1529 | 58 | A" | 1471 | |||
25 | A" | 1105 | 1105 | 96 | A" | 1009 | |||
26 | A" | 1072 | 1072 | 75 | A" | 997 | |||
27 | A" | 1043 | 1043 | 122 | A" | 921 | |||
28 | A" | 999 | 999 | 93 | A" | 906 | |||
29 | A" | 828 | 828 | 55 | A" | 773 | |||
30 | A" | 661 | 661 | 34 | A" | 627 | |||
31 | A" | 365 | 365 | -91 | A" | 456 | |||
32 | A" | 136 | 136 | -35 | A" | 171 | |||
33 | A" | 87 | 87 |
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.