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 | 3279 | 3141 | 38 | A1 | 3103 | |||
2 | A1 | 3254 | 3117 | 36 | A1 | 3081 | |||
3 | A1 | 3221 | 3085 | 90 | A1 | 2995 | |||
4 | A1 | 1651 | 1581 | 25 | A1 | 1556 | |||
5 | A1 | 1438 | 1378 | 2 | A1 | 1376 | authors label as uncertain | ||
6 | A1 | 1205 | 1155 | -212 | A1 | 1367 | |||
7 | A1 | 1114 | 1067 | -96 | A1 | 1163 | |||
8 | A1 | 994 | 952 | -138 | A1 | 1090 | |||
9 | A1 | 938 | 898 | -74 | A1 | 972 | |||
10 | A1 | 768 | 736 | -260 | A1 | 996 | |||
11 | A1 | 687 | 658 | 2 | A1 | 656 | |||
12 | A2 | 1119 | 1072 | -22 | A2 | 1094 | authors label as uncertain | ||
13 | A2 | 909 | 871 | -39 | A2 | 910 | |||
14 | A2 | 886 | 849 | 49 | A2 | 800 | authors label as uncertain | ||
15 | A2 | 811 | 776 | 2 | A2 | 774 | authors label as uncertain | ||
16 | A2 | 543 | 520 | -16 | A2 | 536 | |||
17 | B1 | 3234 | 3098 | 12 | B1 | 3086 | |||
18 | B1 | 1130 | 1082 | -19 | B1 | 1101 | authors label as uncertain | ||
19 | B1 | 990 | 948 | 187 | B1 | 761 | authors label as uncertain | ||
20 | B1 | 775 | 742 | 0 | B1 | 742 | |||
21 | B1 | 640 | 613 | -15 | B1 | 628 | |||
22 | B1 | 506 | 484 | -16 | B1 | 500 | |||
23 | B2 | 3253 | 3116 | 31 | B2 | 3085 | |||
24 | B2 | 3223 | 3087 | 16 | B2 | 3071 | |||
25 | B2 | 1346 | 1289 | -26 | B2 | 1315 | |||
26 | B2 | 1283 | 1229 | -12 | B2 | 1241 | |||
27 | B2 | 1220 | 1169 | -15 | B2 | 1184 | |||
28 | B2 | 996 | 955 | -20 | B2 | 975 | authors label as uncertain | ||
29 | B2 | 871 | 834 | -16 | B2 | 850 | |||
30 | B2 | 820 | 786 | -26 | 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.