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 | 3198 | 3121 | 31 | A1 | 3090 | |||
2 | A1 | 3183 | 3106 | 41 | A1 | 3065 | |||
3 | A1 | 3159 | 3083 | 65 | A1 | 3018 | |||
4 | A1 | 1590 | 1551 | 1 | A1 | 1550 | |||
5 | A1 | 1464 | 1429 | -52 | A1 | 1481 | |||
6 | A1 | 1249 | 1219 | -178 | A1 | 1397 | |||
7 | A1 | 1117 | 1090 | -77 | A1 | 1167 | |||
8 | A1 | 1027 | 1002 | -36 | A1 | 1038 | |||
9 | A1 | 947 | 924 | -53 | A1 | 977 | |||
10 | A1 | 801 | 781 | -32 | A1 | 813 | |||
11 | A1 | 533 | 521 | 6 | A1 | 515 | |||
12 | A2 | 842 | 821 | ||||||
13 | A2 | 806 | 787 | ||||||
14 | A2 | 354 | 346 | ||||||
15 | B1 | 879 | 857 | -159 | B1 | 1016 | |||
16 | B1 | 829 | 809 | -89 | B1 | 898 | |||
17 | B1 | 720 | 702 | -82 | B1 | 784 | |||
18 | B1 | 513 | 501 | -134 | B1 | 635 | |||
19 | B1 | 199 | 194 | -278 | B1 | 472 | |||
20 | B1 | 695i | 678i | ||||||
21 | B2 | 3194 | 3117 | 43 | B2 | 3074 | |||
22 | B2 | 3169 | 3093 | 39 | B2 | 3054 | |||
23 | B2 | 1586 | 1547 | 32 | B2 | 1515 | |||
24 | B2 | 1465 | 1430 | -11 | B2 | 1441 | |||
25 | B2 | 1334 | 1302 | -16 | B2 | 1318 | |||
26 | B2 | 1272 | 1242 | -24 | B2 | 1266 | |||
27 | B2 | 1166 | 1138 | -2 | B2 | 1140 | |||
28 | B2 | 1115 | 1088 | 16 | B2 | 1072 | |||
29 | B2 | 616 | 602 | -14 | B2 | 616 | |||
30 | B2 | 434 | 424 | -22 | B2 | 446 |
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.