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 | A | 3530 | 3161 | 81 | A | 3080 | A1 | ||
2 | A | 3426 | 3068 | 56 | A | 3012 | A1 | ||
3 | A | 3374 | 3022 | 10 | A | 3012 | A1 | ||
4 | A | 3300 | 2955 | 55 | A | 2900 | A1 | ||
5 | A | 1840 | 1648 | 4 | A | 1644 | A1 | ||
6 | A | 1594 | 1427 | -6 | A | 1433 | A1 | ||
7 | A | 1531 | 1371 | -42 | A | 1413 | A1 | ||
8 | A | 1374 | 1230 | -65 | A | 1295 | A1 | ||
9 | A | 1321 | 1183 | -80 | A | 1263 | A2 | ||
10 | A | 1136 | 1017 | -103 | A | 1120 | A1 | ||
11 | A | 1086 | 972 | -23 | A | 995 | A2 | ||
12 | A | 978 | 876 | -42 | A | 918 | A2 | ||
13 | A | 959 | 859 | -17 | A | 876 | A1 | ||
14 | A | 703 | 630 | 68 | A | 562 | A2 | ||
15 | A | 373 | 334 | -87 | A | 421 | A1 | ||
16 | A | 291 | 261 | 124 | A | 137 | A2 | ||
17 | A | 77 | 69 | -33 | A | 102 | A1 | ||
18 | A | 3530 | 3161 | 81 | B | 3080 | B1 | ||
19 | A | 3429 | 3071 | 59 | B | 3012 | B1 | ||
20 | A | 3408 | 3052 | 40 | B | 3012 | B1 | ||
21 | A | 3374 | 3021 | 39 | B | 2982 | B2 | ||
22 | A | 1825 | 1634 | -6 | B | 1640 | B1 | ||
23 | A | 1533 | 1372 | -41 | B | 1413 | B1 | ||
24 | A | 1395 | 1249 | -65 | B | 1314 | B1 | ||
25 | A | 1359 | 1217 | -63 | B | 1280 | B1 | ||
26 | A | 1228 | 1100 | 40 | B | 1060 | B1 | ||
27 | A | 1086 | 973 | -22 | B | 995 | B1 | ||
28 | A | 1027 | 920 | -75 | B | 995 | B2 | ||
29 | A | 977 | 875 | -45 | B | 920 | B2 | ||
30 | A | 937 | 839 | 79 | B | 760 | B2 | ||
31 | A | 628 | 563 | -158 | B | 721 | B2 | ||
32 | A | 455 | 407 | -14 | B | 421 | B1 | ||
33 | A | 92 | 82 | -249 | B | 331 | B2 |
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.