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' | 3483 | 3108 | -237 | A' | 3345 | |||
2 | A' | 3472 | 3098 | 123 | A' | 2975 | |||
3 | A' | 3453 | 3082 | 132 | A' | 2950 | |||
4 | A' | 3358 | 2996 | 78 | A' | 2918 | |||
5 | A' | 3351 | 2991 | 86 | A' | 2905 | |||
6 | A' | 3292 | 2938 | 51 | A' | 2887 | |||
7 | A' | 1845 | 1646 | 32 | A' | 1614 | |||
8 | A' | 1666 | 1487 | 20 | A' | 1467 | |||
9 | A' | 1645 | 1468 | 25 | A' | 1443 | |||
10 | A' | 1502 | 1341 | -49 | A' | 1390 | |||
11 | A' | 1404 | 1253 | -38 | A' | 1291 | |||
12 | A' | 1334 | 1190 | -47 | A' | 1237 | |||
13 | A' | 1234 | 1101 | -36 | A' | 1137 | |||
14 | A' | 1201 | 1072 | -48 | A' | 1120 | |||
15 | A' | 1060 | 946 | -104 | A' | 1050 | |||
16 | A' | 997 | 890 | -75 | A' | 965 | |||
17 | A' | 940 | 839 | 51 | A' | 788 | |||
18 | A' | 825 | 736 | -16 | A' | 752 | |||
19 | A' | 693 | 618 | 12 | A' | 606 | |||
20 | A' | 420 | 375 | -73 | A' | 448 | |||
21 | A' | 97 | 86 | -88 | A' | 174 | |||
22 | A" | 3637 | 3246 | -165 | A" | 3411 | |||
23 | A" | 3477 | 3103 | 133 | A" | 2970 | |||
24 | A" | 3352 | 2991 | 34 | A" | 2957 | |||
25 | A" | 1638 | 1461 | 9 | A" | 1452 | |||
26 | A" | 1481 | 1322 | 109 | A" | 1213 | |||
27 | A" | 1391 | 1242 | 57 | A" | 1185 | |||
28 | A" | 1363 | 1216 | 48 | A" | 1168 | |||
29 | A" | 1334 | 1191 | 155 | A" | 1036 | |||
30 | A" | 1318 | 1176 | A" | 947 questionable | ||||
31 | A" | 1103 | 985 | 60 | A" | 925 | |||
32 | A" | 1056 | 942 | 30 | A" | 912 | |||
33 | A" | 1022 | 912 | 29 | A" | 883 | |||
34 | A" | 841 | 751 | -37 | A" | 788 | |||
35 | A" | 363 | 324 | -30 | A" | 354 | |||
36 | A" | 223 | 199 | -41 | A" | 240 |
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.