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' | 3046 | 3037 | 32 | A' | 3005 | |||
2 | A' | 3022 | 3013 | 58 | A' | 2955 | |||
3 | A' | 3002 | 2993 | 66 | A' | 2927 | |||
4 | A' | 2959 | 2950 | 72 | A' | 2878 | |||
5 | A' | 1473 | 1469 | -3 | A' | 1472 | |||
6 | A' | 1457 | 1453 | -1 | A' | 1454 | |||
7 | A' | 1386 | 1382 | -8 | A' | 1390 | |||
8 | A' | 1239 | 1235 | -35 | A' | 1270 | |||
9 | A' | 1151 | 1147 | -16 | A' | 1163 | |||
10 | A' | 1046 | 1043 | -22 | A' | 1065 | |||
11 | A' | 848 | 846 | -42 | A' | 888 | |||
12 | A' | 564 | 562 | -71 | A' | 633 | |||
13 | A' | 409 | 407 | -11 | A' | 418 | |||
14 | A' | 323 | 322 | -14 | A' | 336 | |||
15 | A' | 255 | 254 | 1 | A' | 253 | |||
16 | A" | 3041 | 3031 | 34 | A" | 2997 | |||
17 | A" | 3012 | 3003 | 18 | A" | 2985 | |||
18 | A" | 2953 | 2944 | -3 | A" | 2947 | |||
19 | A" | 1454 | 1449 | -23 | A" | 1472 | |||
20 | A" | 1445 | 1441 | -13 | A" | 1454 | |||
21 | A" | 1370 | 1365 | -12 | A" | 1377 | |||
22 | A" | 1328 | 1324 | -10 | A" | 1334 | |||
23 | A" | 1105 | 1102 | -21 | A" | 1123 | |||
24 | A" | 926 | 923 | -49 | A" | 972 | |||
25 | A" | 918 | 915 | -21 | A" | 936 | |||
26 | A" | 307 | 307 | -10 | A" | 317 | |||
27 | A" | 230 | 229 | -47 | 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.