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 | 3077 | 3033 | 80 | A1 | 2953 | from fit | ||
2 | A1 | 2998 | 2955 | 83 | A1 | 2872 | |||
3 | A1 | 2893 | 2852 | -10 | A1 | 2862 | |||
4 | A1 | 1521 | 1499 | 7 | A1 | 1492 | |||
5 | A1 | 1485 | 1464 | 10 | A1 | 1454 | |||
6 | A1 | 1421 | 1401 | -18 | A1 | 1419 | |||
7 | A1 | 1375 | 1356 | -15 | A1 | 1371 | |||
8 | A1 | 1158 | 1141 | -3 | A1 | 1144 | |||
9 | A1 | 1043 | 1028 | -50 | A1 | 1078 | |||
10 | A1 | 842 | 830 | -18 | A1 | 848 | |||
11 | A1 | 434 | 427 | -16 | A1 | 443 | |||
12 | A1 | 189 | 186 | -54 | A1 | 240 | |||
13 | A2 | 3079 | 3035 | 55 | A2 | 2980 | |||
14 | A2 | 2911 | 2870 | -65 | A2 | 2935 | |||
15 | A2 | 1466 | 1445 | -8 | A2 | 1453 | |||
16 | A2 | 1262 | 1244 | -32 | A2 | 1276 | |||
17 | A2 | 1145 | 1128 | -7 | A2 | 1135 | |||
18 | A2 | 804 | 792 | -2 | A2 | 794 | |||
19 | A2 | 250 | 246 | 16 | A2 | 230 | |||
20 | A2 | 109 | 107 | -30 | A2 | 137 | |||
21 | B1 | 3079 | 3035 | 54 | B1 | 2981 | B1 and B2 switched | ||
22 | B1 | 2907 | 2865 | -71 | B1 | 2936 | |||
23 | B1 | 1466 | 1445 | -8 | B1 | 1453 | |||
24 | B1 | 1268 | 1249 | -29 | B1 | 1278 | |||
25 | B1 | 1178 | 1161 | -9 | B1 | 1170 | |||
26 | B1 | 814 | 802 | -21 | B1 | 823 | |||
27 | B1 | 252 | 249 | 4 | B1 | 245 | |||
28 | B1 | 106 | 104 | -22 | B1 | 126 | |||
29 | B2 | 3077 | 3033 | 80 | B2 | 2953 | B1 and B2 switched | ||
30 | B2 | 2997 | 2955 | 83 | B2 | 2872 | |||
31 | B2 | 2880 | 2839 | -21 | B2 | 2860 | |||
32 | B2 | 1499 | 1477 | -4 | B2 | 1481 | |||
33 | B2 | 1481 | 1460 | 6 | B2 | 1454 | |||
34 | B2 | 1388 | 1369 | -12 | B2 | 1381 | |||
35 | B2 | 1347 | 1328 | -26 | B2 | 1354 | |||
36 | B2 | 1140 | 1124 | -6 | B2 | 1130 | |||
37 | B2 | 1078 | 1062 | 15 | B2 | 1047 | |||
38 | B2 | 933 | 919 | -4 | B2 | 923 | |||
39 | B2 | 422 | 416 | -25 | 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.