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 | 3152 | 3017 | 7 | A1 | 3010 | |||
2 | A1 | 3137 | 3002 | 0 | A1 | 3002 | |||
3 | A1 | 1867 | 1787 | 44 | A1 | 1743 | |||
4 | A1 | 1484 | 1420 | -17 | A1 | 1437 | |||
5 | A1 | 1441 | 1380 | -30 | A1 | 1410 | |||
6 | A1 | 1092 | 1045 | 9 | A1 | 1036 | |||
7 | A1 | 1038 | 993 | -9 | A1 | 1002 | |||
8 | A1 | 770 | 737 | 14 | A1 | 723 | |||
9 | A2 | 3210 | 3072 | 21 | A2 | 3051 | |||
10 | A2 | 1170 | 1120 | -24 | A2 | 1144 | |||
11 | A2 | 957 | 916 | -21 | A2 | 937 | |||
12 | A2 | 614 | 588 | -28 | A2 | 616 | |||
13 | B1 | 3223 | 3084 | 13 | B1 | 3071 | |||
14 | B1 | 1096 | 1049 | -23 | B1 | 1072 | |||
15 | B1 | 930 | 890 | 1 | B1 | 889 | |||
16 | B1 | 750 | 718 | -30 | B1 | 748 | |||
17 | B1 | 299 | 286 | -74 | B1 | 360 | |||
18 | B2 | 3236 | 3097 | 11 | B2 | 3086 | |||
19 | B2 | 3136 | 3001 | 2 | B2 | 2999 | |||
20 | B2 | 1445 | 1383 | 30 | B2 | 1353 | |||
21 | B2 | 1151 | 1101 | -73 | B2 | 1174 | |||
22 | B2 | 1076 | 1030 | -95 | B2 | 1125 | |||
23 | B2 | 918 | 879 | 87 | B2 | 792 | |||
24 | B2 | 357 | 342 | 52 | 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.