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 | 3134 | 2998 | 45 | A1 | 2953 | from fit | ||
2 | A1 | 3056 | 2924 | 52 | A1 | 2872 | |||
3 | A1 | 2981 | 2852 | -10 | A1 | 2862 | |||
4 | A1 | 1532 | 1466 | -26 | A1 | 1492 | |||
5 | A1 | 1498 | 1433 | -21 | A1 | 1454 | |||
6 | A1 | 1468 | 1404 | -15 | A1 | 1419 | |||
7 | A1 | 1409 | 1348 | -23 | A1 | 1371 | |||
8 | A1 | 1195 | 1143 | -1 | A1 | 1144 | |||
9 | A1 | 1079 | 1032 | -46 | A1 | 1078 | |||
10 | A1 | 875 | 837 | -11 | A1 | 848 | |||
11 | A1 | 449 | 429 | -14 | A1 | 443 | |||
12 | A1 | 203 | 194 | -46 | A1 | 240 | |||
13 | A2 | 3135 | 2999 | 19 | A2 | 2980 | |||
14 | A2 | 3005 | 2874 | -61 | A2 | 2935 | |||
15 | A2 | 1490 | 1426 | -27 | A2 | 1453 | |||
16 | A2 | 1313 | 1256 | -20 | A2 | 1276 | |||
17 | A2 | 1174 | 1123 | -12 | A2 | 1135 | |||
18 | A2 | 815 | 780 | -14 | A2 | 794 | |||
19 | A2 | 248 | 237 | 7 | A2 | 230 | |||
20 | A2 | 63 | 60 | -77 | A2 | 137 | |||
21 | B1 | 3135 | 2999 | 18 | B1 | 2981 | B1 and B2 switched | ||
22 | B1 | 3000 | 2870 | -66 | B1 | 2936 | |||
23 | B1 | 1491 | 1426 | -27 | B1 | 1453 | |||
24 | B1 | 1325 | 1267 | -11 | B1 | 1278 | |||
25 | B1 | 1201 | 1149 | -21 | B1 | 1170 | |||
26 | B1 | 831 | 795 | -28 | B1 | 823 | |||
27 | B1 | 248 | 237 | -8 | B1 | 245 | |||
28 | B1 | 127 | 122 | -4 | B1 | 126 | |||
29 | B2 | 3134 | 2998 | 45 | B2 | 2953 | B1 and B2 switched | ||
30 | B2 | 3056 | 2923 | 51 | B2 | 2872 | |||
31 | B2 | 2971 | 2843 | -17 | B2 | 2860 | |||
32 | B2 | 1512 | 1447 | -34 | B2 | 1481 | |||
33 | B2 | 1495 | 1430 | -24 | B2 | 1454 | |||
34 | B2 | 1426 | 1364 | -17 | B2 | 1381 | |||
35 | B2 | 1395 | 1335 | -19 | B2 | 1354 | |||
36 | B2 | 1194 | 1142 | 12 | B2 | 1130 | |||
37 | B2 | 1109 | 1061 | 14 | B2 | 1047 | |||
38 | B2 | 957 | 916 | -7 | B2 | 923 | |||
39 | B2 | 442 | 423 | -18 | B2 | 441 |
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.