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 | 3154 | 3023 | 13 | A1 | 3010 | |||
2 | A1 | 3130 | 2999 | -3 | A1 | 3002 | |||
3 | A1 | 1865 | 1787 | 44 | A1 | 1743 | |||
4 | A1 | 1493 | 1431 | -6 | A1 | 1437 | |||
5 | A1 | 1450 | 1389 | -21 | A1 | 1410 | |||
6 | A1 | 1089 | 1043 | 7 | A1 | 1036 | |||
7 | A1 | 1045 | 1002 | -0 | A1 | 1002 | |||
8 | A1 | 764 | 732 | 9 | A1 | 723 | |||
9 | A2 | 3204 | 3071 | 20 | A2 | 3051 | |||
10 | A2 | 1172 | 1123 | -21 | A2 | 1144 | |||
11 | A2 | 959 | 919 | -18 | A2 | 937 | |||
12 | A2 | 615 | 589 | -27 | A2 | 616 | |||
13 | B1 | 3217 | 3083 | 12 | B1 | 3071 | |||
14 | B1 | 1098 | 1052 | -20 | B1 | 1072 | |||
15 | B1 | 911 | 873 | -16 | B1 | 889 | |||
16 | B1 | 758 | 726 | -22 | B1 | 748 | |||
17 | B1 | 294 | 282 | -78 | B1 | 360 | |||
18 | B2 | 3241 | 3106 | 20 | B2 | 3086 | |||
19 | B2 | 3129 | 2999 | -0 | B2 | 2999 | |||
20 | B2 | 1455 | 1395 | 42 | B2 | 1353 | |||
21 | B2 | 1149 | 1101 | -73 | B2 | 1174 | |||
22 | B2 | 1075 | 1030 | -95 | B2 | 1125 | |||
23 | B2 | 914 | 876 | 84 | B2 | 792 | |||
24 | B2 | 354 | 340 | 50 | B2 | 290 |
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.