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 | 338 | 335 | -2658 | A1 | 2993 | |||
2 | A1 | 679 | 673 | -2277 | A1 | 2950 | |||
3 | A1 | 929 | 921 | -2061 | A1 | 2982 | |||
4 | A1 | 993 | 985 | -485 | A1 | 1470 | |||
5 | A1 | 1056 | 1047 | -413 | A1 | 1460 | |||
6 | A1 | 1316 | 1306 | -79 | A1 | 1385 | |||
7 | A1 | 1367 | 1356 | 21 | A1 | 1335 | |||
8 | A1 | 1448 | 1436 | 394 | A1 | 1042 | |||
9 | A1 | 1466 | 1454 | 447 | A1 | 1007 | |||
10 | A1 | 2948 | 2924 | 1996 | A1 | 928 | |||
11 | A1 | 3027 | 3002 | 2324 | A1 | 678 | |||
12 | A1 | 3053 | 3028 | 2672 | A1 | 356 | |||
13 | A2 | 210 | 208 | -2853 | A2 | 3061 | |||
14 | A2 | 320 | 318 | -2632 | A2 | 2950 | |||
15 | A2 | 864 | 856 | -609 | A2 | 1465 | |||
16 | A2 | 1025 | 1017 | -39 | A2 | 1056 | |||
17 | A2 | 1145 | 1135 | 124 | A2 | 1011 | |||
18 | A2 | 1427 | 1415 | 454 | A2 | 961 | |||
19 | A2 | 3004 | 2979 | 2653 | A2 | 326 | |||
20 | A2 | 3125 | 3099 | A2 | |||||
21 | B1 | 234 | 232 | -2753 | B1 | 2985 | B1 and B2 switched | ||
22 | B1 | 381 | 378 | -2572 | B1 | 2950 | B1 and B2 switched | ||
23 | B1 | 835 | 829 | -636 | B1 | 1465 | B1 and B2 switched | ||
24 | B1 | 1025 | 1016 | -414 | B1 | 1430 | B1 and B2 switched | ||
25 | B1 | 1112 | 1103 | -24 | B1 | 1127 | B1 and B2 switched | ||
26 | B1 | 1415 | 1404 | 428 | B1 | 976 | B1 and B2 switched | ||
27 | B1 | 1446 | 1435 | 605 | B1 | 830 | B1 and B2 switched | ||
28 | B1 | 3006 | 2981 | 2655 | B1 | 326 | B1 and B2 switched | ||
29 | B1 | 3049 | 3024 | B1 | B1 and B2 switched | ||||
30 | B2 | 345 | 342 | -2733 | B2 | 3075 | B1 and B2 switched | ||
31 | B2 | 764 | 758 | -2192 | B2 | 2950 | B1 and B2 switched | ||
32 | B2 | 925 | 917 | -1973 | B2 | 2890 | B1 and B2 switched | ||
33 | B2 | 936 | 929 | -536 | B2 | 1465 | B1 and B2 switched | ||
34 | B2 | 1278 | 1267 | -113 | B2 | 1380 | B1 and B2 switched | ||
35 | B2 | 1355 | 1344 | 34 | B2 | 1310 | B1 and B2 switched | ||
36 | B2 | 1441 | 1429 | 459 | B2 | 970 | B1 and B2 switched | ||
37 | B2 | 2944 | 2920 | 2078 | B2 | 842 | B1 and B2 switched | ||
38 | B2 | 3025 | 3000 | 2234 | B2 | 766 | B1 and B2 switched | ||
39 | B2 | 3139 | 3113 | 2721 | B2 | 392 | B1 and B2 switched |
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.