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' | 3194 | 3007 | 33 | A' | 2974 | |||
2 | A' | 3184 | 2997 | 44 | A' | 2953 | |||
3 | A' | 3140 | 2956 | 16 | A' | 2940 | |||
4 | A' | 3102 | 2920 | 44 | A' | 2876 | |||
5 | A' | 2963 | 2790 | 33 | A' | 2757 | |||
6 | A' | 1829 | 1721 | -31 | A' | 1752 | |||
7 | A' | 1568 | 1476 | 2 | A' | 1474 | |||
8 | A' | 1562 | 1471 | 22 | A' | 1449 | |||
9 | A' | 1477 | 1390 | -9 | A' | 1399 | |||
10 | A' | 1457 | 1371 | -10 | A' | 1381 | |||
11 | A' | 1361 | 1281 | -48 | A' | 1329 | |||
12 | A' | 1226 | 1154 | -28 | A' | 1182 | |||
13 | A' | 1214 | 1143 | 5 | A' | 1138 | |||
14 | A' | 960 | 904 | -18 | A' | 922 | |||
15 | A' | 868 | 817 | 17 | A' | 800 | |||
16 | A' | 552 | 519 | -113 | A' | 632 | |||
17 | A' | 358 | 337 | -58 | A' | 395 | |||
18 | A' | 337 | 318 | 46 | A' | 272 | |||
19 | A' | 241 | 227 | 15 | A' | 212 | |||
20 | A" | 3192 | 3005 | 15 | A" | 2990 | |||
21 | A" | 3178 | 2992 | 10 | A" | 2982 | |||
22 | A" | 3099 | 2918 | 33 | A" | 2885 | |||
23 | A" | 1551 | 1460 | -7 | A" | 1467 | |||
24 | A" | 1547 | 1456 | 4 | A" | 1452 | |||
25 | A" | 1456 | 1370 | -67 | A" | 1437 | |||
26 | A" | 1394 | 1312 | 22 | A" | 1290 | |||
27 | A" | 1177 | 1108 | -1 | A" | 1109 | |||
28 | A" | 1015 | 956 | -9 | A" | 965 | |||
29 | A" | 977 | 920 | -22 | A" | 942 | |||
30 | A" | 956 | 900 | -33 | A" | 933 | |||
31 | A" | 334 | 314 | -37 | A" | 351 | |||
32 | A" | 220 | 207 | -20 | A" | 227 | |||
33 | A" | 57 | 54 | -21 | A" | 75 |
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.