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 | A1 | 3047 | 2969 | 35 | A1 | 2934 | |||
2 | A1 | 3020 | 2943 | 51 | A1 | 2892 | |||
3 | A1 | 1738 | 1693 | -121 | A1 | 1814 | |||
4 | A1 | 1513 | 1474 | 4 | A1 | 1470 | |||
5 | A1 | 1467 | 1429 | 28 | A1 | 1401 | |||
6 | A1 | 1253 | 1221 | -70 | A1 | 1291 | |||
7 | A1 | 958 | 933 | -84 | A1 | 1017 | |||
8 | A1 | 837 | 816 | -32 | A1 | 848 | |||
9 | A1 | 663 | 647 | -20 | A1 | 667 | |||
10 | A2 | 3081 | 3002 | 23 | A2 | 2979 | |||
11 | A2 | 1219 | 1188 | -8 | A2 | 1196 | |||
12 | A2 | 959 | 935 | -228 | A2 | 1163 | |||
13 | A2 | 675 | 658 | -251 | A2 | 909 | |||
14 | B1 | 3112 | 3033 | 28 | B1 | 3005 | B1 and B2 switched | ||
15 | B1 | 3074 | 2995 | 16 | B1 | 2979 | |||
16 | B1 | 1217 | 1186 | -23 | B1 | 1209 | |||
17 | B1 | 1109 | 1081 | 8 | B1 | 1073 | |||
18 | B1 | 750 | 730 | -4 | B1 | 734 | |||
19 | B1 | 397 | 387 | -8 | B1 | 395 | |||
20 | B1 | 49 | 48 | -15 | B1 | 63 | |||
21 | B2 | 3016 | 2939 | 5 | B2 | 2934 | B1 and B2 switched | ||
22 | B2 | 1454 | 1417 | 16 | B2 | 1401 | |||
23 | B2 | 1281 | 1248 | -82 | B2 | 1330 | |||
24 | B2 | 1212 | 1181 | -62 | B2 | 1243 | |||
25 | B2 | 1089 | 1061 | -64 | B2 | 1125 | |||
26 | B2 | 927 | 904 | -53 | B2 | 957 | |||
27 | B2 | 443 | 431 | -26 | B2 | 457 |
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.