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 | 3307 | 3123 | 43 | A | 3080 | A1 | ||
2 | A | 3219 | 3040 | 28 | A | 3012 | A1 | ||
3 | A | 3205 | 3027 | 15 | A | 3012 | A1 | ||
4 | A | 3088 | 2917 | 17 | A | 2900 | A1 | ||
5 | A | 1709 | 1614 | -30 | A | 1644 | A1 | ||
6 | A | 1498 | 1415 | -18 | A | 1433 | A1 | ||
7 | A | 1462 | 1381 | -32 | A | 1413 | A1 | ||
8 | A | 1327 | 1254 | -41 | A | 1295 | A1 | ||
9 | A | 1274 | 1204 | -59 | A | 1263 | A2 | ||
10 | A | 1091 | 1030 | -90 | A | 1120 | A1 | ||
11 | A | 1047 | 989 | -6 | A | 995 | A2 | ||
12 | A | 951 | 898 | -20 | A | 918 | A2 | ||
13 | A | 928 | 876 | 0 | A | 876 | A1 | ||
14 | A | 692 | 654 | 92 | A | 562 | A2 | ||
15 | A | 370 | 349 | -72 | A | 421 | A1 | ||
16 | A | 301 | 285 | 148 | A | 137 | A2 | ||
17 | A | 88 | 83 | -19 | A | 102 | A1 | ||
18 | A | 3307 | 3123 | 43 | B | 3080 | B1 | ||
19 | A | 3218 | 3040 | 28 | B | 3012 | B1 | ||
20 | A | 3206 | 3028 | 16 | B | 3012 | B1 | ||
21 | A | 3147 | 2972 | -10 | B | 2982 | B2 | ||
22 | A | 1698 | 1604 | -36 | B | 1640 | B1 | ||
23 | A | 1467 | 1385 | -28 | B | 1413 | B1 | ||
24 | A | 1335 | 1261 | -53 | B | 1314 | B1 | ||
25 | A | 1306 | 1234 | -46 | B | 1280 | B1 | ||
26 | A | 1186 | 1120 | 60 | B | 1060 | B1 | ||
27 | A | 1050 | 992 | -3 | B | 995 | B1 | ||
28 | A | 988 | 933 | -62 | B | 995 | B2 | ||
29 | A | 950 | 898 | -22 | B | 920 | B2 | ||
30 | A | 901 | 851 | 91 | B | 760 | B2 | ||
31 | A | 622 | 587 | -134 | B | 721 | B2 | ||
32 | A | 453 | 428 | 7 | B | 421 | B1 | ||
33 | A | 103 | 97 | -234 | 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.