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 | 3168 | 2995 | 22 | A1 | 2973 | |||
2 | A1 | 3087 | 2919 | 27 | A1 | 2892 | |||
3 | A1 | 3082 | 2914 | 48 | A1 | 2866 | |||
4 | A1 | 3065 | 2898 | 32 | A1 | 2866 | |||
5 | A1 | 1558 | 1473 | -7 | A1 | 1480 | |||
6 | A1 | 1542 | 1458 | -5 | A1 | 1463 | |||
7 | A1 | 1536 | 1452 | 2 | A1 | 1450 | |||
8 | A1 | 1465 | 1385 | 6 | A1 | 1379 | |||
9 | A1 | 1410 | 1333 | -13 | A1 | 1346 | |||
10 | A1 | 1196 | 1130 | -14 | A1 | 1144 | |||
11 | A1 | 1082 | 1023 | -13 | A1 | 1036 | |||
12 | A1 | 898 | 849 | -18 | A1 | 867 | |||
13 | A1 | 407 | 384 | -17 | A1 | 401 | |||
14 | A1 | 181 | 171 | -8 | A1 | 179 | |||
15 | A2 | 3164 | 2992 | 25 | A2 | 2967 | |||
16 | A2 | 3115 | 2945 | 37 | A2 | 2908 | |||
17 | A2 | 1545 | 1460 | -2 | A2 | 1462 | |||
18 | A2 | 1355 | 1281 | -65 | A2 | 1346 | |||
19 | A2 | 1301 | 1230 | -39 | A2 | 1269 | |||
20 | A2 | 1012 | 957 | -36 | A2 | 993 | |||
21 | A2 | 782 | 739 | -27 | A2 | 766 | |||
22 | A2 | 256 | 242 | 32 | A2 | 210 | |||
23 | A2 | 102 | 97 | -34 | A2 | 131 | |||
24 | B1 | 3166 | 2993 | 28 | B1 | 2965 | |||
25 | B1 | 3130 | 2959 | 29 | B1 | 2930 | |||
26 | B1 | 3097 | 2928 | -2 | B1 | 2930 | |||
27 | B1 | 1544 | 1459 | -10 | B1 | 1469 | |||
28 | B1 | 1353 | 1279 | -24 | B1 | 1303 | |||
29 | B1 | 1247 | 1179 | 9 | B1 | 1170 | |||
30 | B1 | 886 | 838 | -20 | B1 | 858 | |||
31 | B1 | 742 | 701 | -26 | B1 | 727 | |||
32 | B1 | 245 | 232 | 17 | B1 | 215 | |||
33 | B1 | 115 | 108 | 20 | B1 | 88 | |||
34 | B2 | 3168 | 2995 | 30 | B2 | 2965 | |||
35 | B2 | 3086 | 2918 | 39 | B2 | 2879 | |||
36 | B2 | 3076 | 2908 | 42 | B2 | 2866 | |||
37 | B2 | 1550 | 1466 | -10 | B2 | 1476 | |||
38 | B2 | 1536 | 1452 | -4 | B2 | 1456 | |||
39 | B2 | 1461 | 1382 | -7 | B2 | 1389 | |||
40 | B2 | 1457 | 1378 | -1 | B2 | 1379 | |||
41 | B2 | 1323 | 1251 | -18 | B2 | 1269 | |||
42 | B2 | 1115 | 1054 | -19 | B2 | 1073 | |||
43 | B2 | 1071 | 1012 | -12 | B2 | 1024 | |||
44 | B2 | 954 | 902 | -8 | B2 | 910 | |||
45 | B2 | 404 | 382 | -24 | B2 | 406 |
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.