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 | 3134 | 3035 | 63 | Ag | 2972 | |||
2 | Ag | 1494 | 1447 | 7 | Ag | 1440 | |||
3 | Ag | 1290 | 1249 | -6 | Ag | 1255 | |||
4 | Ag | 1071 | 1037 | -16 | Ag | 1053 | |||
5 | Ag | 619 | 600 | -60 | Ag | 660 | |||
6 | Ag | 175 | 170 | -20 | Ag | 190 | |||
7 | Au | 3240 | 3137 | 100 | Au | 3037 | |||
8 | Au | 1091 | 1056 | -31 | Au | 1087 | |||
9 | Au | 777 | 752 | -1 | Au | 753 | |||
10 | Au | 99 | 96 | -22 | Au | 118 | |||
11 | Bg | 3214 | 3112 | 99 | Bg | 3013 | |||
12 | Bg | 1277 | 1237 | -18 | Bg | 1255 | |||
13 | Bg | 945 | 915 | -18 | Bg | 933 | |||
14 | Bu | 3139 | 3040 | 66 | Bu | 2974 | |||
15 | Bu | 1485 | 1438 | -3 | Bu | 1441 | |||
16 | Bu | 1230 | 1192 | 6 | Bu | 1186 | |||
17 | Bu | 545 | 527 | -62 | Bu | 589 | |||
18 | Bu | 169 | 164 | -29 | Bu | 193 |
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.