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 | 3148 | 3012 | 59 | A1 | 2953 | from fit | ||
2 | A1 | 3069 | 2936 | 64 | A1 | 2872 | |||
3 | A1 | 2982 | 2852 | -10 | A1 | 2862 | |||
4 | A1 | 1566 | 1498 | 6 | A1 | 1492 | |||
5 | A1 | 1528 | 1462 | 8 | A1 | 1454 | |||
6 | A1 | 1472 | 1408 | -11 | A1 | 1419 | |||
7 | A1 | 1420 | 1359 | -12 | A1 | 1371 | |||
8 | A1 | 1197 | 1145 | 1 | A1 | 1144 | |||
9 | A1 | 1076 | 1029 | -49 | A1 | 1078 | |||
10 | A1 | 873 | 835 | -13 | A1 | 848 | |||
11 | A1 | 443 | 424 | -19 | A1 | 443 | |||
12 | A1 | 193 | 185 | -55 | A1 | 240 | |||
13 | A2 | 3153 | 3016 | 36 | A2 | 2980 | |||
14 | A2 | 3003 | 2873 | -62 | A2 | 2935 | |||
15 | A2 | 1509 | 1444 | -9 | A2 | 1453 | |||
16 | A2 | 1306 | 1250 | -26 | A2 | 1276 | |||
17 | A2 | 1182 | 1131 | -4 | A2 | 1135 | |||
18 | A2 | 824 | 789 | -5 | A2 | 794 | |||
19 | A2 | 255 | 244 | 14 | A2 | 230 | |||
20 | A2 | 105 | 100 | -37 | A2 | 137 | |||
21 | B1 | 3153 | 3016 | 35 | B1 | 2981 | B1 and B2 switched | ||
22 | B1 | 3000 | 2870 | -66 | B1 | 2936 | |||
23 | B1 | 1510 | 1444 | -9 | B1 | 1453 | |||
24 | B1 | 1313 | 1256 | -22 | B1 | 1278 | |||
25 | B1 | 1215 | 1162 | -8 | B1 | 1170 | |||
26 | B1 | 837 | 800 | -23 | B1 | 823 | |||
27 | B1 | 259 | 248 | 3 | B1 | 245 | |||
28 | B1 | 107 | 103 | -23 | B1 | 126 | |||
29 | B2 | 3148 | 3012 | 59 | B2 | 2953 | B1 and B2 switched | ||
30 | B2 | 3068 | 2935 | 63 | B2 | 2872 | |||
31 | B2 | 2969 | 2840 | -20 | B2 | 2860 | |||
32 | B2 | 1544 | 1477 | -4 | B2 | 1481 | |||
33 | B2 | 1525 | 1459 | 5 | B2 | 1454 | |||
34 | B2 | 1436 | 1374 | -7 | B2 | 1381 | |||
35 | B2 | 1395 | 1335 | -19 | B2 | 1354 | |||
36 | B2 | 1194 | 1143 | 13 | B2 | 1130 | |||
37 | B2 | 1111 | 1063 | 16 | B2 | 1047 | |||
38 | B2 | 960 | 918 | -5 | B2 | 923 | |||
39 | B2 | 434 | 415 | -26 | 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.