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 | Ag | 3147 | 3028 | 71 | Ag | 2957 | |||
2 | Ag | 1532 | 1474 | 29 | Ag | 1445 | |||
3 | Ag | 1343 | 1292 | -12 | Ag | 1304 | |||
4 | Ag | 1089 | 1047 | -5 | Ag | 1052 | |||
5 | Ag | 687 | 661 | -93 | Ag | 754 | |||
6 | Ag | 280 | 270 | -30 | Ag | 300 | |||
7 | Au | 3241 | 3118 | 113 | Au | 3005 | |||
8 | Au | 1140 | 1097 | -26 | Au | 1123 | |||
9 | Au | 803 | 773 | -0 | Au | 773 | |||
10 | Au | 110 | 106 | -17 | Au | 123 | |||
11 | Bg | 3217 | 3095 | 90 | Bg | 3005 | |||
12 | Bg | 1316 | 1266 | 2 | Bg | 1264 | |||
13 | Bg | 1006 | 968 | -21 | Bg | 989 | |||
14 | Bu | 3155 | 3035 | 52 | Bu | 2983 | |||
15 | Bu | 1533 | 1475 | 14 | Bu | 1461 | |||
16 | Bu | 1277 | 1229 | -3 | Bu | 1232 | |||
17 | Bu | 645 | 620 | -108 | Bu | 728 | |||
18 | Bu | 203 | 196 | -26 | Bu | 222 |
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.