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 | 3132 | 2983 | 10 | A1 | 2973 | |||
2 | A1 | 3049 | 2904 | 12 | A1 | 2892 | |||
3 | A1 | 3048 | 2903 | 37 | A1 | 2866 | |||
4 | A1 | 3031 | 2886 | 20 | A1 | 2866 | |||
5 | A1 | 1513 | 1440 | -40 | A1 | 1480 | |||
6 | A1 | 1499 | 1428 | -35 | A1 | 1463 | |||
7 | A1 | 1493 | 1422 | -28 | A1 | 1450 | |||
8 | A1 | 1430 | 1361 | -18 | A1 | 1379 | |||
9 | A1 | 1382 | 1316 | -30 | A1 | 1346 | |||
10 | A1 | 1174 | 1118 | -26 | A1 | 1144 | |||
11 | A1 | 1067 | 1016 | -20 | A1 | 1036 | |||
12 | A1 | 885 | 843 | -24 | A1 | 867 | |||
13 | A1 | 407 | 387 | -14 | A1 | 401 | |||
14 | A1 | 187 | 178 | -1 | A1 | 179 | |||
15 | A2 | 3126 | 2977 | 10 | A2 | 2967 | |||
16 | A2 | 3082 | 2935 | 27 | A2 | 2908 | |||
17 | A2 | 1513 | 1440 | -22 | A2 | 1462 | |||
18 | A2 | 1346 | 1282 | -64 | A2 | 1346 | |||
19 | A2 | 1277 | 1216 | -53 | A2 | 1269 | |||
20 | A2 | 1009 | 961 | -32 | A2 | 993 | |||
21 | A2 | 770 | 733 | -33 | A2 | 766 | |||
22 | A2 | 254 | 242 | 32 | A2 | 210 | |||
23 | A2 | 87 | 82 | -49 | A2 | 131 | |||
24 | B1 | 3127 | 2978 | 13 | B1 | 2965 | |||
25 | B1 | 3096 | 2948 | 18 | B1 | 2930 | |||
26 | B1 | 3063 | 2917 | -13 | B1 | 2930 | |||
27 | B1 | 1511 | 1439 | -30 | B1 | 1469 | |||
28 | B1 | 1340 | 1276 | -27 | B1 | 1303 | |||
29 | B1 | 1211 | 1153 | -17 | B1 | 1170 | |||
30 | B1 | 880 | 838 | -20 | B1 | 858 | |||
31 | B1 | 729 | 694 | -33 | B1 | 727 | |||
32 | B1 | 236 | 224 | 9 | B1 | 215 | |||
33 | B1 | 130 | 124 | 36 | B1 | 88 | |||
34 | B2 | 3132 | 2982 | 17 | B2 | 2965 | |||
35 | B2 | 3048 | 2903 | 24 | B2 | 2879 | |||
36 | B2 | 3043 | 2898 | 32 | B2 | 2866 | |||
37 | B2 | 1506 | 1434 | -42 | B2 | 1476 | |||
38 | B2 | 1493 | 1422 | -34 | B2 | 1456 | |||
39 | B2 | 1431 | 1363 | -26 | B2 | 1389 | |||
40 | B2 | 1422 | 1354 | -25 | B2 | 1379 | |||
41 | B2 | 1303 | 1241 | -28 | B2 | 1269 | |||
42 | B2 | 1097 | 1045 | -28 | B2 | 1073 | |||
43 | B2 | 1053 | 1003 | -21 | B2 | 1024 | |||
44 | B2 | 941 | 896 | -14 | B2 | 910 | |||
45 | B2 | 408 | 389 | -17 | 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.