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 | 3272 | 3071 | -30 | A1 | 3101 | |||
2 | A1 | 3259 | 3059 | -8 | A1 | 3067 | |||
3 | A1 | 3237 | 3038 | -6 | A1 | 3044 | |||
4 | A1 | 1711 | 1606 | 10 | A1 | 1596 | |||
5 | A1 | 1581 | 1484 | -15 | A1 | 1499 | |||
6 | A1 | 1310 | 1230 | 10 | A1 | 1220 | |||
7 | A1 | 1214 | 1139 | -18 | A1 | 1157 | |||
8 | A1 | 1069 | 1003 | -19 | A1 | 1022 | |||
9 | A1 | 1038 | 975 | -33 | A1 | 1008 | |||
10 | A1 | 842 | 791 | -17 | A1 | 808 | |||
11 | A1 | 531 | 498 | -21 | A1 | 519 | |||
12 | A2 | 918 | 862 | -108 | A2 | 970 | |||
13 | A2 | 831 | 780 | -46 | A2 | 826 | |||
14 | A2 | 414 | 389 | -16 | A2 | 405 | |||
15 | B1 | 911 | 855 | -142 | B1 | 997 | |||
16 | B1 | 868 | 814 | -80 | B1 | 894 | |||
17 | B1 | 755 | 709 | -45 | B1 | 754 | |||
18 | B1 | 555 | 521 | -164 | B1 | 685 | |||
19 | B1 | 491 | 461 | -39 | B1 | 500 | |||
20 | B1 | 242 | 227 | -15 | B1 | 242 | |||
21 | B2 | 3271 | 3070 | -21 | B2 | 3091 | |||
22 | B2 | 3246 | 3047 | -11 | B2 | 3058 | |||
23 | B2 | 1708 | 1603 | 0 | B2 | 1603 | |||
24 | B2 | 1533 | 1439 | -21 | B2 | 1460 | |||
25 | B2 | 1365 | 1281 | -42 | B2 | 1323 | |||
26 | B2 | 1323 | 1242 | 6 | B2 | 1236 | |||
27 | B2 | 1208 | 1134 | -23 | B2 | 1157 | |||
28 | B2 | 1122 | 1053 | -13 | B2 | 1066 | |||
29 | B2 | 636 | 597 | -17 | B2 | 614 | |||
30 | B2 | 410 | 385 | -20 | B2 | 405 |
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.