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 | 3268 | 3133 | 30 | A1 | 3103 | |||
2 | A1 | 3243 | 3109 | 28 | A1 | 3081 | |||
3 | A1 | 3212 | 3079 | 84 | A1 | 2995 | |||
4 | A1 | 1658 | 1589 | 33 | A1 | 1556 | |||
5 | A1 | 1442 | 1383 | 7 | A1 | 1376 | authors label as uncertain | ||
6 | A1 | 1215 | 1165 | -202 | A1 | 1367 | |||
7 | A1 | 1125 | 1078 | -85 | A1 | 1163 | |||
8 | A1 | 1002 | 961 | -129 | A1 | 1090 | |||
9 | A1 | 936 | 897 | -75 | A1 | 972 | |||
10 | A1 | 773 | 741 | -255 | A1 | 996 | |||
11 | A1 | 682 | 653 | -3 | A1 | 656 | |||
12 | A2 | 1125 | 1079 | -15 | A2 | 1094 | authors label as uncertain | ||
13 | A2 | 916 | 878 | -32 | A2 | 910 | |||
14 | A2 | 895 | 857 | 57 | A2 | 800 | authors label as uncertain | ||
15 | A2 | 816 | 782 | 8 | A2 | 774 | authors label as uncertain | ||
16 | A2 | 548 | 526 | -10 | A2 | 536 | |||
17 | B1 | 3223 | 3089 | 3 | B1 | 3086 | |||
18 | B1 | 1139 | 1092 | -9 | B1 | 1101 | authors label as uncertain | ||
19 | B1 | 998 | 956 | 195 | B1 | 761 | authors label as uncertain | ||
20 | B1 | 781 | 749 | 7 | B1 | 742 | |||
21 | B1 | 643 | 617 | -11 | B1 | 628 | |||
22 | B1 | 513 | 492 | -8 | B1 | 500 | |||
23 | B2 | 3242 | 3108 | 23 | B2 | 3085 | |||
24 | B2 | 3214 | 3081 | 10 | B2 | 3071 | |||
25 | B2 | 1357 | 1301 | -14 | B2 | 1315 | |||
26 | B2 | 1293 | 1239 | -2 | B2 | 1241 | |||
27 | B2 | 1232 | 1181 | -3 | B2 | 1184 | |||
28 | B2 | 1001 | 960 | -15 | B2 | 975 | authors label as uncertain | ||
29 | B2 | 874 | 838 | -12 | B2 | 850 | |||
30 | B2 | 829 | 795 | -17 | B2 | 812 |
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.