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 | 3071 | 2947 | 13 | A1 | 2934 | |||
2 | A1 | 3054 | 2930 | 38 | A1 | 2892 | |||
3 | A1 | 1800 | 1727 | -87 | A1 | 1814 | |||
4 | A1 | 1553 | 1490 | 20 | A1 | 1470 | |||
5 | A1 | 1518 | 1457 | 56 | A1 | 1401 | |||
6 | A1 | 1285 | 1233 | -58 | A1 | 1291 | |||
7 | A1 | 962 | 923 | -94 | A1 | 1017 | |||
8 | A1 | 852 | 818 | -30 | A1 | 848 | |||
9 | A1 | 678 | 651 | -16 | A1 | 667 | |||
10 | A2 | 3107 | 2981 | 2 | A2 | 2979 | |||
11 | A2 | 1242 | 1191 | -5 | A2 | 1196 | |||
12 | A2 | 990 | 949 | -214 | A2 | 1163 | |||
13 | A2 | 731 | 702 | -207 | A2 | 909 | |||
14 | B1 | 3128 | 3002 | -3 | B1 | 3005 | B1 and B2 switched | ||
15 | B1 | 3100 | 2974 | -5 | B1 | 2979 | |||
16 | B1 | 1235 | 1185 | -24 | B1 | 1209 | |||
17 | B1 | 1141 | 1094 | 21 | B1 | 1073 | |||
18 | B1 | 777 | 745 | 11 | B1 | 734 | |||
19 | B1 | 406 | 389 | -6 | B1 | 395 | |||
20 | B1 | 76 | 73 | 10 | B1 | 63 | |||
21 | B2 | 3051 | 2927 | -7 | B2 | 2934 | B1 and B2 switched | ||
22 | B2 | 1509 | 1448 | 47 | B2 | 1401 | |||
23 | B2 | 1299 | 1246 | -84 | B2 | 1330 | |||
24 | B2 | 1246 | 1196 | -47 | B2 | 1243 | |||
25 | B2 | 1117 | 1072 | -53 | B2 | 1125 | |||
26 | B2 | 920 | 883 | -74 | B2 | 957 | |||
27 | B2 | 459 | 441 | -16 | 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.