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' | 3157 | 3052 | 17 | A' | 3035 | |||
2 | A' | 3150 | 3045 | 14 | A' | 3031 | |||
3 | A' | 3052 | 2950 | -16 | A' | 2966 | |||
4 | A' | 3049 | 2947 | -17 | A' | 2964 | |||
5 | A' | 1805 | 1745 | -26 | A' | 1771 | |||
6 | A' | 1501 | 1451 | -9 | A' | 1460 | |||
7 | A' | 1475 | 1426 | -14 | A' | 1440 | |||
8 | A' | 1472 | 1423 | -7 | A' | 1430 | |||
9 | A' | 1398 | 1352 | -23 | A' | 1375 | |||
10 | A' | 1265 | 1223 | -25 | A' | 1248 | |||
11 | A' | 1210 | 1169 | 10 | A' | 1159 | |||
12 | A' | 1071 | 1035 | -25 | A' | 1060 | |||
13 | A' | 984 | 951 | -29 | A' | 980 | |||
14 | A' | 856 | 827 | -17 | A' | 844 | |||
15 | A' | 644 | 622 | -17 | A' | 639 | |||
16 | A' | 424 | 409 | -20 | A' | 429 | |||
17 | A' | 282 | 272 | -31 | A' | 303 | |||
18 | A" | 3118 | 3013 | 8 | A" | 3005 | |||
19 | A" | 3109 | 3005 | 11 | A" | 2994 | |||
20 | A" | 1485 | 1436 | -24 | A" | 1460 | |||
21 | A" | 1478 | 1429 | -1 | A" | 1430 | |||
22 | A" | 1176 | 1136 | -51 | A" | 1187 | |||
23 | A" | 1069 | 1033 | -3 | A" | 1036 | |||
24 | A" | 610 | 589 | -18 | A" | 607 | |||
25 | A" | 178 | 172 | -15 | A" | 187 | |||
26 | A" | 128 | 124 | -12 | A" | 136 | |||
27 | A" | 45 | 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.