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 | 3141 | 2978 | 19 | A1 | 2959 | |||
2 | A1 | 3118 | 2956 | 26 | A1 | 2930 | |||
3 | A1 | 1634 | 1549 | 76 | A1 | 1473 | |||
4 | A1 | 1572 | 1490 | 29 | A1 | 1461 | |||
5 | A1 | 1389 | 1317 | -25 | A1 | 1342 | |||
6 | A1 | 995 | 943 | -191 | A1 | 1134 | |||
7 | A1 | 844 | 800 | -218 | A1 | 1018 | |||
8 | A1 | 782 | 742 | -166 | A1 | 908 | |||
9 | A2 | 3170 | 3005 | 5 | A2 | 3000 | |||
10 | A2 | 1296 | 1228 | -55 | A2 | 1283 | |||
11 | A2 | 1151 | 1091 | -94 | A2 | 1185 | |||
12 | A2 | 892 | 845 | -141 | A2 | 986 | |||
13 | B1 | 3208 | 3041 | 34 | B1 | 3007 | |||
14 | B1 | 3167 | 3003 | 63 | B1 | 2940 | |||
15 | B1 | 1232 | 1168 | -57 | B1 | 1225 | |||
16 | B1 | 1111 | 1053 | -89 | B1 | 1142 | |||
17 | B1 | 786 | 745 | -91 | B1 | 836 | |||
18 | B1 | 26 | 25 | -65 | B1 | 90 | |||
19 | B2 | 3112 | 2950 | -16 | B2 | 2966 | |||
20 | B2 | 1607 | 1523 | 15 | B2 | 1508 | |||
21 | B2 | 1330 | 1261 | -197 | B2 | 1458 | |||
22 | B2 | 1309 | 1241 | -122 | B2 | 1363 | |||
23 | B2 | 968 | 918 | -310 | B2 | 1228 | |||
24 | B2 | 910 | 863 | -73 | B2 | 936 |
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.