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' | 3182 | 3058 | 23 | A' | 3035 | |||
2 | A' | 3172 | 3048 | 17 | A' | 3031 | |||
3 | A' | 3067 | 2947 | -19 | A' | 2966 | |||
4 | A' | 3063 | 2943 | -21 | A' | 2964 | |||
5 | A' | 1835 | 1763 | -8 | A' | 1771 | |||
6 | A' | 1511 | 1451 | -9 | A' | 1460 | |||
7 | A' | 1486 | 1428 | -12 | A' | 1440 | |||
8 | A' | 1481 | 1423 | -7 | A' | 1430 | |||
9 | A' | 1407 | 1352 | -23 | A' | 1375 | |||
10 | A' | 1286 | 1235 | -13 | A' | 1248 | |||
11 | A' | 1212 | 1164 | 5 | A' | 1159 | |||
12 | A' | 1082 | 1040 | -20 | A' | 1060 | |||
13 | A' | 989 | 951 | -29 | A' | 980 | |||
14 | A' | 864 | 830 | -14 | A' | 844 | |||
15 | A' | 645 | 619 | -20 | A' | 639 | |||
16 | A' | 421 | 405 | -24 | A' | 429 | |||
17 | A' | 282 | 271 | -32 | A' | 303 | |||
18 | A" | 3140 | 3017 | 12 | A" | 3005 | |||
19 | A" | 3134 | 3011 | 17 | A" | 2994 | |||
20 | A" | 1496 | 1438 | -22 | A" | 1460 | |||
21 | A" | 1490 | 1432 | 2 | A" | 1430 | |||
22 | A" | 1179 | 1132 | -55 | A" | 1187 | |||
23 | A" | 1067 | 1025 | -11 | A" | 1036 | |||
24 | A" | 602 | 579 | -28 | A" | 607 | |||
25 | A" | 180 | 173 | -14 | A" | 187 | |||
26 | A" | 119 | 115 | -21 | A" | 136 | |||
27 | A" | 46 | 44 | -66 | A" | 110 |
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.