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 | 3120 | 2957 | -2 | A1 | 2959 | |||
2 | A1 | 3082 | 2921 | -9 | A1 | 2930 | |||
3 | A1 | 1581 | 1498 | 25 | A1 | 1473 | |||
4 | A1 | 1525 | 1445 | -16 | A1 | 1461 | |||
5 | A1 | 1429 | 1354 | 12 | A1 | 1342 | |||
6 | A1 | 1070 | 1014 | -120 | A1 | 1134 | |||
7 | A1 | 956 | 905 | -113 | A1 | 1018 | |||
8 | A1 | 831 | 787 | -121 | A1 | 908 | |||
9 | A2 | 3127 | 2963 | -37 | A2 | 3000 | |||
10 | A2 | 1253 | 1187 | -96 | A2 | 1283 | |||
11 | A2 | 1195 | 1132 | -53 | A2 | 1185 | |||
12 | A2 | 856 | 811 | -175 | A2 | 986 | |||
13 | B1 | 3181 | 3014 | 7 | B1 | 3007 | |||
14 | B1 | 3125 | 2961 | 21 | B1 | 2940 | |||
15 | B1 | 1221 | 1157 | -68 | B1 | 1225 | |||
16 | B1 | 1184 | 1122 | -20 | B1 | 1142 | |||
17 | B1 | 786 | 744 | -92 | B1 | 836 | |||
18 | B1 | 44i | 41i | -131 | B1 | 90 | |||
19 | B2 | 3074 | 2913 | -53 | B2 | 2966 | |||
20 | B2 | 1551 | 1469 | -39 | B2 | 1508 | |||
21 | B2 | 1360 | 1289 | -169 | B2 | 1458 | |||
22 | B2 | 1294 | 1226 | -137 | B2 | 1363 | |||
23 | B2 | 1070 | 1014 | -214 | B2 | 1228 | |||
24 | B2 | 966 | 915 | -21 | 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.