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' | 3556 | 3100 | 138 | A' | 2962 | |||
2 | A' | 3411 | 2974 | 18 | A' | 2956 | |||
3 | A' | 3389 | 2955 | 50 | A' | 2905 | |||
4 | A' | 3375 | 2943 | 75 | A' | 2868 | |||
5 | A' | 1741 | 1518 | 40 | A' | 1478 | |||
6 | A' | 1717 | 1497 | 39 | A' | 1458 | |||
7 | A' | 1699 | 1481 | 46 | A' | 1435 | |||
8 | A' | 1622 | 1414 | 46 | A' | 1368 | |||
9 | A' | 1553 | 1354 | 24 | A' | 1330 | |||
10 | A' | 1421 | 1239 | 11 | A' | 1228 | |||
11 | A' | 1228 | 1071 | -28 | A' | 1099 | |||
12 | A' | 1166 | 1017 | -8 | A' | 1025 | |||
13 | A' | 1010 | 881 | -16 | A' | 897 | |||
14 | A' | 811 | 707 | 59 | A' | 648 | |||
15 | A' | 342 | 298 | -13 | A' | 311 | |||
16 | A' | 228 | 199 | -25 | A' | 224 | |||
17 | A" | 3556 | 3100 | 97 | A" | 3003 | |||
18 | A" | 3525 | 3073 | 111 | A" | 2962 | |||
19 | A" | 3505 | 3056 | 176 | A" | 2880 | |||
20 | A" | 1734 | 1512 | 54 | A" | 1458 | |||
21 | A" | 1463 | 1275 | -15 | A" | 1290 | |||
22 | A" | 1396 | 1218 | 5 | A" | 1213 | |||
23 | A" | 1199 | 1045 | 4 | A" | 1041 | |||
24 | A" | 951 | 829 | -30 | A" | 859 | |||
25 | A" | 803 | 700 | -40 | A" | 740 | |||
26 | A" | 235 | 205 | -27 | A" | 232 | |||
27 | A" | 108 | 95 | -38 | 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.