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 | 3130 | 3130 | 143 | A1 | 2987 | |||
2 | A1 | 3117 | 3117 | 176 | A1 | 2941 | |||
3 | A1 | 3020 | 3020 | 104 | A1 | 2916 | |||
4 | A1 | 2078 | 2078 | 82 | A1 | 1996 | |||
5 | A1 | 1517 | 1517 | 47 | A1 | 1470 | |||
6 | A1 | 1475 | 1475 | 37 | A1 | 1438 | |||
7 | A1 | 1413 | 1413 | 44 | A1 | 1369 | |||
8 | A1 | 1321 | 1321 | 35 | A1 | 1286 | |||
9 | A1 | 1028 | 1028 | 55 | A1 | 973 | |||
10 | A1 | 736 | 736 | 10 | A1 | 726 | |||
11 | A1 | 337 | 337 | -12 | A1 | 349 | |||
12 | A2 | 3065 | 3065 | 124 | A2 | 2941 | |||
13 | A2 | 1474 | 1474 | 4 | A2 | 1470 | |||
14 | A2 | 1004 | 1004 | 19 | A2 | 985 | |||
15 | A2 | 617 | 617 | 0 | A2 | 617 | |||
16 | A2 | 172 | 172 | ||||||
17 | B1 | 3185 | 3185 | 134 | B1 | 3051 | |||
18 | B1 | 3067 | 3067 | 126 | B1 | 2941 | |||
19 | B1 | 1490 | 1490 | 20 | B1 | 1470 | |||
20 | B1 | 1099 | 1099 | 31 | B1 | 1068 | |||
21 | B1 | 1027 | 1027 | 23 | B1 | 1004 | |||
22 | B1 | 467 | 467 | 24 | B1 | 443 | |||
23 | B1 | 268 | 268 | 81 | B1 | 187 | |||
24 | B1 | 187 | 187 | ||||||
25 | B2 | 3129 | 3129 | 188 | B2 | 2941 | |||
26 | B2 | 3015 | 3015 | 99 | B2 | 2916 | |||
27 | B2 | 1483 | 1483 | 13 | B2 | 1470 | |||
28 | B2 | 1396 | 1396 | 27 | B2 | 1369 | |||
29 | B2 | 1207 | 1207 | 16 | B2 | 1191 | |||
30 | B2 | 967 | 967 | -1 | B2 | 968 | |||
31 | B2 | 875 | 875 | 27 | B2 | 848 | |||
32 | B2 | 608 | 608 | 54 | B2 | 554 | |||
33 | B2 | 186 | 186 | -1 | B2 | 187 |
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.