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 | A' | 3213 | 3075 | -24 | A' | 3099 | |||
2 | A' | 3203 | 3065 | -16 | A' | 3081 | |||
3 | A' | 3192 | 3055 | -26 | A' | 3081 | |||
4 | A' | 3181 | 3044 | 1 | A' | 3043 | |||
5 | A' | 3164 | 3027 | -7 | A' | 3034 | |||
6 | A' | 2980 | 2851 | 45 | A' | 2806 | |||
7 | A' | 1639 | 1568 | -160 | A' | 1728 | |||
8 | A' | 1635 | 1564 | -50 | A' | 1614 | |||
9 | A' | 1601 | 1532 | -71 | A' | 1603 | |||
10 | A' | 1536 | 1470 | -22 | A' | 1492 | |||
11 | A' | 1496 | 1431 | -29 | A' | 1460 | |||
12 | A' | 1438 | 1376 | -11 | A' | 1387 | |||
13 | A' | 1392 | 1332 | 18 | A' | 1314 | |||
14 | A' | 1368 | 1309 | 33 | A' | 1276 | |||
15 | A' | 1252 | 1198 | -4 | A' | 1202 | |||
16 | A' | 1233 | 1180 | 12 | A' | 1168 | |||
17 | A' | 1228 | 1175 | 17 | A' | 1158 | |||
18 | A' | 1116 | 1068 | -6 | A' | 1074 | |||
19 | A' | 1053 | 1007 | -19 | A' | 1026 | |||
20 | A' | 1021 | 977 | -19 | A' | 996 | |||
21 | A' | 840 | 803 | -22 | A' | 825 | |||
22 | A' | 662 | 633 | -16 | A' | 649 | |||
23 | A' | 640 | 613 | -4 | A' | 617 | |||
24 | A' | 445 | 426 | -11 | A' | 437 | |||
25 | A' | 224 | 214 | -10 | A' | 224 | |||
26 | A" | 977 | 935 | -68 | A" | 1003 | |||
27 | A" | 873 | 835 | -161 | A" | 996 | |||
28 | A" | 867 | 829 | -149 | A" | 978 | |||
29 | A" | 849 | 812 | -106 | A" | 918 | |||
30 | A" | 815 | 780 | -72 | A" | 852 | |||
31 | A" | 713 | 682 | -58 | A" | 740 | |||
32 | A" | 482 | 461 | -227 | A" | 688 | |||
33 | A" | 431 | 412 | -38 | A" | 450 | |||
34 | A" | 394 | 377 | -23 | A" | 400 | |||
35 | A" | 223 | 213 | -4 | A" | 217 | |||
36 | A" | 107 | 103 | -8 | A" | 111 |
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.