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' | 3165 | 3014 | 18 | A' | 2996 | |||
2 | A' | 3155 | 3005 | 16 | A' | 2989 | |||
3 | A' | 3086 | 2939 | -15 | A' | 2954 | |||
4 | A' | 3070 | 2923 | -9 | A' | 2932 | |||
5 | A' | 1521 | 1448 | -25 | A' | 1473 | |||
6 | A' | 1496 | 1425 | -40 | A' | 1465 | |||
7 | A' | 1431 | 1363 | -39 | A' | 1402 | |||
8 | A' | 1375 | 1309 | -29 | A' | 1338 | |||
9 | A' | 1207 | 1150 | -33 | A' | 1183 | |||
10 | A' | 1162 | 1107 | -42 | A' | 1149 | |||
11 | A' | 956 | 910 | -8 | A' | 918 | |||
12 | A' | 832 | 792 | -25 | A' | 817 | |||
13 | A' | 489 | 466 | -14 | A' | 480 | |||
14 | A' | 361 | 344 | -13 | A' | 357 | |||
15 | A' | 251 | 239 | -23 | A' | 262 | |||
16 | A" | 3162 | 3011 | 15 | A" | 2996 | |||
17 | A" | 3149 | 2999 | 10 | A" | 2989 | |||
18 | A" | 3066 | 2920 | -12 | A" | 2932 | |||
19 | A" | 1496 | 1425 | -23 | A" | 1448 | |||
20 | A" | 1487 | 1416 | -34 | A" | 1450 | |||
21 | A" | 1432 | 1364 | -21 | A" | 1385 | |||
22 | A" | 1383 | 1317 | -28 | A" | 1345 | |||
23 | A" | 1176 | 1120 | 16 | A" | 1104 | |||
24 | A" | 955 | 910 | -31 | A" | 941 | |||
25 | A" | 937 | 892 | -36 | A" | 928 | |||
26 | A" | 414 | 394 | -21 | A" | 415 | |||
27 | A" | 199 | 190 | -53 | A" | 243 |
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.