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' | 3135 | 2997 | 35 | A' | 2962 | |||
2 | A' | 3112 | 2975 | 19 | A' | 2956 | |||
3 | A' | 3066 | 2931 | 26 | A' | 2905 | |||
4 | A' | 3047 | 2913 | 45 | A' | 2868 | |||
5 | A' | 1511 | 1444 | -34 | A' | 1478 | |||
6 | A' | 1497 | 1431 | -27 | A' | 1458 | |||
7 | A' | 1494 | 1428 | -7 | A' | 1435 | |||
8 | A' | 1426 | 1364 | -4 | A' | 1368 | |||
9 | A' | 1375 | 1315 | -15 | A' | 1330 | |||
10 | A' | 1261 | 1205 | -23 | A' | 1228 | |||
11 | A' | 1127 | 1077 | -22 | A' | 1099 | |||
12 | A' | 1051 | 1005 | -20 | A' | 1025 | |||
13 | A' | 920 | 880 | -17 | A' | 897 | |||
14 | A' | 679 | 649 | 1 | A' | 648 | |||
15 | A' | 317 | 303 | -8 | A' | 311 | |||
16 | A' | 217 | 207 | -17 | A' | 224 | |||
17 | A" | 3175 | 3035 | 32 | A" | 3003 | |||
18 | A" | 3122 | 2985 | 23 | A" | 2962 | |||
19 | A" | 3099 | 2962 | 82 | A" | 2880 | |||
20 | A" | 1501 | 1435 | -23 | A" | 1458 | |||
21 | A" | 1328 | 1270 | -20 | A" | 1290 | |||
22 | A" | 1245 | 1191 | -22 | A" | 1213 | |||
23 | A" | 1068 | 1021 | -20 | A" | 1041 | |||
24 | A" | 868 | 830 | -29 | A" | 859 | |||
25 | A" | 752 | 719 | -21 | A" | 740 | |||
26 | A" | 210 | 200 | -32 | A" | 232 | |||
27 | A" | 100 | 96 | -37 | A" | 133 |
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.