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 | 3120 | 3013 | 60 | A1 | 2953 | from fit | ||
2 | A1 | 3052 | 2947 | 75 | A1 | 2872 | |||
3 | A1 | 2978 | 2876 | 14 | A1 | 2862 | |||
4 | A1 | 1536 | 1483 | -9 | A1 | 1492 | |||
5 | A1 | 1499 | 1448 | -6 | A1 | 1454 | |||
6 | A1 | 1453 | 1403 | -16 | A1 | 1419 | |||
7 | A1 | 1394 | 1346 | -25 | A1 | 1371 | |||
8 | A1 | 1170 | 1130 | -14 | A1 | 1144 | |||
9 | A1 | 1047 | 1011 | -67 | A1 | 1078 | |||
10 | A1 | 850 | 820 | -28 | A1 | 848 | |||
11 | A1 | 431 | 416 | -27 | A1 | 443 | |||
12 | A1 | 191 | 184 | -56 | A1 | 240 | |||
13 | A2 | 3130 | 3022 | 42 | A2 | 2980 | |||
14 | A2 | 3003 | 2900 | -35 | A2 | 2935 | |||
15 | A2 | 1482 | 1432 | -21 | A2 | 1453 | |||
16 | A2 | 1284 | 1240 | -36 | A2 | 1276 | |||
17 | A2 | 1157 | 1118 | -17 | A2 | 1135 | |||
18 | A2 | 799 | 771 | -23 | A2 | 794 | |||
19 | A2 | 246 | 238 | 8 | A2 | 230 | |||
20 | A2 | 101 | 97 | -40 | A2 | 137 | |||
21 | B1 | 3130 | 3023 | 42 | B1 | 2981 | B1 and B2 switched | ||
22 | B1 | 3002 | 2899 | -37 | B1 | 2936 | |||
23 | B1 | 1483 | 1432 | -21 | B1 | 1453 | |||
24 | B1 | 1290 | 1246 | -32 | B1 | 1278 | |||
25 | B1 | 1185 | 1144 | -26 | B1 | 1170 | |||
26 | B1 | 813 | 785 | -38 | B1 | 823 | |||
27 | B1 | 252 | 243 | -2 | B1 | 245 | |||
28 | B1 | 109 | 106 | -20 | B1 | 126 | |||
29 | B2 | 3120 | 3013 | 60 | B2 | 2953 | B1 and B2 switched | ||
30 | B2 | 3051 | 2946 | 74 | B2 | 2872 | |||
31 | B2 | 2965 | 2863 | 3 | B2 | 2860 | |||
32 | B2 | 1517 | 1465 | -16 | B2 | 1481 | |||
33 | B2 | 1496 | 1444 | -10 | B2 | 1454 | |||
34 | B2 | 1415 | 1366 | -15 | B2 | 1381 | |||
35 | B2 | 1372 | 1325 | -29 | B2 | 1354 | |||
36 | B2 | 1146 | 1107 | -23 | B2 | 1130 | |||
37 | B2 | 1088 | 1051 | 4 | B2 | 1047 | |||
38 | B2 | 934 | 902 | -21 | B2 | 923 | |||
39 | B2 | 419 | 405 | -36 | 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.