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' | 3179 | 3035 | 54 | A' | 2981 | |||
2 | A' | 3097 | 2957 | 53 | A' | 2904 | |||
3 | A' | 3057 | 2919 | 24 | A' | 2895 | |||
4 | A' | 2938 | 2805 | -4 | A' | 2809 | |||
5 | A' | 1871 | 1787 | 44 | A' | 1743 | |||
6 | A' | 1526 | 1457 | -3 | A' | 1460 | |||
7 | A' | 1480 | 1414 | -2 | A' | 1416 | |||
8 | A' | 1445 | 1380 | -10 | A' | 1390 | |||
9 | A' | 1429 | 1365 | -11 | A' | 1376 | |||
10 | A' | 1386 | 1324 | -11 | A' | 1335 | |||
11 | A' | 1126 | 1075 | -18 | A' | 1093 | |||
12 | A' | 1013 | 968 | -25 | A' | 993 | |||
13 | A' | 881 | 841 | -7 | A' | 848 | |||
14 | A' | 676 | 646 | -22 | A' | 668 | |||
15 | A' | 242 | 231 | -40 | A' | 271 | |||
16 | A" | 3181 | 3037 | 45 | A" | 2992 | |||
17 | A" | 3089 | 2949 | 7 | A" | 2942 | |||
18 | A" | 1518 | 1449 | -2 | A" | 1451 | |||
19 | A" | 1291 | 1233 | -17 | A" | 1250 | |||
20 | A" | 1156 | 1104 | -14 | A" | 1118 | |||
21 | A" | 905 | 864 | -28 | A" | 892 | |||
22 | A" | 675 | 645 | -15 | A" | 660 | |||
23 | A" | 221 | 211 | -9 | A" | 220 | |||
24 | A" | 110 | 105 | -30 | A" | 135 |
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.