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 | 3058 | 3027 | 17 | A1 | 3010 | |||
2 | A1 | 3043 | 3013 | 11 | A1 | 3002 | |||
3 | A1 | 1835 | 1816 | 73 | A1 | 1743 | |||
4 | A1 | 1410 | 1395 | -42 | A1 | 1437 | |||
5 | A1 | 1367 | 1353 | -57 | A1 | 1410 | |||
6 | A1 | 1079 | 1068 | 32 | A1 | 1036 | |||
7 | A1 | 981 | 971 | -31 | A1 | 1002 | |||
8 | A1 | 760 | 752 | 29 | A1 | 723 | |||
9 | A2 | 3118 | 3086 | 35 | A2 | 3051 | |||
10 | A2 | 1121 | 1110 | -34 | A2 | 1144 | |||
11 | A2 | 918 | 909 | -28 | A2 | 937 | |||
12 | A2 | 592 | 586 | -30 | A2 | 616 | |||
13 | B1 | 3130 | 3098 | 27 | B1 | 3071 | |||
14 | B1 | 1049 | 1039 | -33 | B1 | 1072 | |||
15 | B1 | 876 | 867 | -22 | B1 | 889 | |||
16 | B1 | 725 | 718 | -30 | B1 | 748 | |||
17 | B1 | 286 | 283 | -77 | B1 | 360 | |||
18 | B2 | 3144 | 3112 | 26 | B2 | 3086 | |||
19 | B2 | 3043 | 3013 | 14 | B2 | 2999 | |||
20 | B2 | 1368 | 1354 | 1 | B2 | 1353 | |||
21 | B2 | 1113 | 1102 | -72 | B2 | 1174 | |||
22 | B2 | 1025 | 1014 | -111 | B2 | 1125 | |||
23 | B2 | 891 | 882 | 90 | B2 | 792 | |||
24 | B2 | 348 | 345 | 55 | 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.