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' | 3043 | 3033 | 28 | A' | 3005 | |||
2 | A' | 3020 | 3010 | 55 | A' | 2955 | |||
3 | A' | 3000 | 2990 | 63 | A' | 2927 | |||
4 | A' | 2957 | 2947 | 69 | A' | 2878 | |||
5 | A' | 1472 | 1467 | -5 | A' | 1472 | |||
6 | A' | 1456 | 1451 | -3 | A' | 1454 | |||
7 | A' | 1385 | 1380 | -10 | A' | 1390 | |||
8 | A' | 1237 | 1233 | -37 | A' | 1270 | |||
9 | A' | 1150 | 1146 | -17 | A' | 1163 | |||
10 | A' | 1045 | 1042 | -23 | A' | 1065 | |||
11 | A' | 848 | 845 | -43 | A' | 888 | |||
12 | A' | 561 | 559 | -74 | A' | 633 | |||
13 | A' | 408 | 407 | -11 | A' | 418 | |||
14 | A' | 324 | 322 | -14 | A' | 336 | |||
15 | A' | 254 | 253 | -0 | A' | 253 | |||
16 | A" | 3038 | 3028 | 31 | A" | 2997 | |||
17 | A" | 3010 | 3000 | 15 | A" | 2985 | |||
18 | A" | 2952 | 2941 | -6 | A" | 2947 | |||
19 | A" | 1452 | 1447 | -25 | A" | 1472 | |||
20 | A" | 1443 | 1438 | -16 | A" | 1454 | |||
21 | A" | 1368 | 1363 | -14 | A" | 1377 | |||
22 | A" | 1327 | 1322 | -12 | A" | 1334 | |||
23 | A" | 1105 | 1101 | -22 | A" | 1123 | |||
24 | A" | 925 | 922 | -50 | A" | 972 | |||
25 | A" | 918 | 915 | -21 | A" | 936 | |||
26 | A" | 307 | 306 | -11 | A" | 317 | |||
27 | A" | 228 | 228 | -48 | A" | 276 |
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.