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' | 3523 | 3322 | -10 | A' | 3332 | |||
2 | A' | 3205 | 3023 | 35 | A' | 2988 | |||
3 | A' | 3115 | 2937 | A' | |||||
4 | A' | 3104 | 2927 | A' | |||||
5 | A' | 2168 | 2044 | -72 | A' | 2116 | |||
6 | A' | 1568 | 1479 | 9 | A' | 1470 | |||
7 | A' | 1545 | 1457 | 11 | A' | 1446 | |||
8 | A' | 1469 | 1386 | 1 | A' | 1385 | |||
9 | A' | 1395 | 1315 | -7 | A' | 1322 | |||
10 | A' | 1127 | 1062 | -8 | A' | 1070 | |||
11 | A' | 1063 | 1002 | -6 | A' | 1008 | |||
12 | A' | 871 | 822 | -18 | A' | 840 | |||
13 | A' | 555 | 524 | -110 | A' | 634 | |||
14 | A' | 464 | 437 | -72 | A' | 509 | |||
15 | A' | 175 | 165 | -32 | A' | 197 | |||
16 | A" | 3215 | 3032 | 44 | A" | 2988 | |||
17 | A" | 3149 | 2970 | 31 | A" | 2939 | |||
18 | A" | 1560 | 1471 | 9 | A" | 1462 | |||
19 | A" | 1327 | 1252 | -9 | A" | 1261 | |||
20 | A" | 1143 | 1078 | -12 | A" | 1090 | |||
21 | A" | 811 | 765 | -17 | A" | 782 | |||
22 | A" | 523 | 493 | -137 | A" | 630 | |||
23 | A" | 324 | 305 | -38 | A" | 344 | |||
24 | A" | 209 | 197 | -16 | A" | 213 |
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.