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 | 3280 | 3155 | 52 | A1 | 3103 | |||
2 | A1 | 3265 | 3141 | 60 | A1 | 3081 | |||
3 | A1 | 3231 | 3108 | 113 | A1 | 2995 | |||
4 | A1 | 1628 | 1566 | 10 | A1 | 1556 | |||
5 | A1 | 1396 | 1343 | -33 | A1 | 1376 | authors label as uncertain | ||
6 | A1 | 1202 | 1156 | -211 | A1 | 1367 | |||
7 | A1 | 1138 | 1094 | -69 | A1 | 1163 | |||
8 | A1 | 1007 | 969 | -121 | A1 | 1090 | |||
9 | A1 | 908 | 873 | -99 | A1 | 972 | |||
10 | A1 | 787 | 757 | -239 | A1 | 996 | |||
11 | A1 | 733 | 705 | 49 | A1 | 656 | |||
12 | A2 | 1145 | 1102 | 8 | A2 | 1094 | authors label as uncertain | ||
13 | A2 | 947 | 911 | 1 | A2 | 910 | |||
14 | A2 | 921 | 886 | 86 | A2 | 800 | authors label as uncertain | ||
15 | A2 | 749 | 721 | -53 | A2 | 774 | authors label as uncertain | ||
16 | A2 | 548 | 527 | -9 | A2 | 536 | |||
17 | B1 | 3242 | 3119 | 33 | B1 | 3086 | |||
18 | B1 | 1128 | 1085 | -16 | B1 | 1101 | authors label as uncertain | ||
19 | B1 | 1037 | 997 | 236 | B1 | 761 | authors label as uncertain | ||
20 | B1 | 768 | 739 | -3 | B1 | 742 | |||
21 | B1 | 644 | 619 | -9 | B1 | 628 | |||
22 | B1 | 522 | 502 | 2 | B1 | 500 | |||
23 | B2 | 3251 | 3127 | 42 | B2 | 3085 | |||
24 | B2 | 3231 | 3108 | 37 | B2 | 3071 | |||
25 | B2 | 1360 | 1308 | -7 | B2 | 1315 | |||
26 | B2 | 1296 | 1247 | 6 | B2 | 1241 | |||
27 | B2 | 1206 | 1161 | -23 | B2 | 1184 | |||
28 | B2 | 997 | 959 | -16 | B2 | 975 | authors label as uncertain | ||
29 | B2 | 874 | 841 | -9 | B2 | 850 | |||
30 | B2 | 835 | 803 | -9 | 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.