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' | 3201 | 3100 | 65 | A' | 3035 | |||
2 | A' | 3193 | 3092 | 61 | A' | 3031 | |||
3 | A' | 3070 | 2973 | 7 | A' | 2966 | |||
4 | A' | 3065 | 2968 | 4 | A' | 2964 | |||
5 | A' | 1674 | 1621 | -150 | A' | 1771 | |||
6 | A' | 1500 | 1452 | -8 | A' | 1460 | |||
7 | A' | 1484 | 1437 | -3 | A' | 1440 | |||
8 | A' | 1463 | 1417 | -13 | A' | 1430 | |||
9 | A' | 1420 | 1375 | -0 | A' | 1375 | |||
10 | A' | 1256 | 1216 | -32 | A' | 1248 | |||
11 | A' | 1183 | 1146 | -13 | A' | 1159 | |||
12 | A' | 1049 | 1016 | -44 | A' | 1060 | |||
13 | A' | 970 | 939 | -41 | A' | 980 | |||
14 | A' | 801 | 776 | -68 | A' | 844 | |||
15 | A' | 615 | 596 | -43 | A' | 639 | |||
16 | A' | 402 | 389 | -40 | A' | 429 | |||
17 | A' | 260 | 251 | -52 | A' | 303 | |||
18 | A" | 3165 | 3065 | 60 | A" | 3005 | |||
19 | A" | 3150 | 3050 | 56 | A" | 2994 | |||
20 | A" | 1488 | 1441 | -19 | A" | 1460 | |||
21 | A" | 1485 | 1438 | 8 | A" | 1430 | |||
22 | A" | 1148 | 1112 | -75 | A" | 1187 | |||
23 | A" | 1076 | 1042 | 6 | A" | 1036 | |||
24 | A" | 575 | 557 | -50 | A" | 607 | |||
25 | A" | 176 | 170 | -17 | A" | 187 | |||
26 | A" | 105 | 101 | -35 | A" | 136 | |||
27 | A" | 54 | 53 | -57 | 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.