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 | 2949 | 2760 | -250 | A1 | 3010 | |||
2 | A1 | 2944 | 2756 | -246 | A1 | 3002 | |||
3 | A1 | 2107 | 1972 | 229 | A1 | 1743 | |||
4 | A1 | 1858 | 1739 | 302 | A1 | 1437 | |||
5 | A1 | 1680 | 1573 | 163 | A1 | 1410 | |||
6 | A1 | 1175 | 1100 | 64 | A1 | 1036 | |||
7 | A1 | 835 | 781 | -221 | A1 | 1002 | |||
8 | A1 | 442 | 414 | -309 | A1 | 723 | |||
9 | A2 | 3054 | 2858 | -193 | A2 | 3051 | |||
10 | A2 | 1340 | 1254 | 110 | A2 | 1144 | |||
11 | A2 | 866 | 810 | -127 | A2 | 937 | |||
12 | A2 | 718 | 672 | 56 | A2 | 616 | |||
13 | B1 | 3047 | 2852 | -219 | B1 | 3071 | |||
14 | B1 | 1552 | 1452 | 380 | B1 | 1072 | |||
15 | B1 | 1291 | 1208 | 319 | B1 | 889 | |||
16 | B1 | 856 | 802 | 54 | B1 | 748 | |||
17 | B1 | 660 | 618 | 258 | B1 | 360 | |||
18 | B2 | 3046 | 2851 | -235 | B2 | 3086 | |||
19 | B2 | 2929 | 2741 | -258 | B2 | 2999 | |||
20 | B2 | 1727 | 1617 | 264 | B2 | 1353 | |||
21 | B2 | 1307 | 1224 | 50 | B2 | 1174 | |||
22 | B2 | 1013 | 948 | -177 | B2 | 1125 | |||
23 | B2 | 449 | 421 | -371 | B2 | 792 | |||
24 | B2 | 184 | 172 | -118 | 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.