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 | 3286 | 3130 | 27 | A1 | 3103 | |||
2 | A1 | 3257 | 3103 | 22 | A1 | 3081 | |||
3 | A1 | 3216 | 3064 | 69 | A1 | 2995 | |||
4 | A1 | 1661 | 1582 | 26 | A1 | 1556 | |||
5 | A1 | 1419 | 1352 | -24 | A1 | 1376 | authors label as uncertain | ||
6 | A1 | 1189 | 1132 | -235 | A1 | 1367 | |||
7 | A1 | 1109 | 1057 | -106 | A1 | 1163 | |||
8 | A1 | 984 | 937 | -153 | A1 | 1090 | |||
9 | A1 | 926 | 882 | -90 | A1 | 972 | |||
10 | A1 | 766 | 730 | -266 | A1 | 996 | |||
11 | A1 | 695 | 662 | 6 | A1 | 656 | |||
12 | A2 | 1117 | 1064 | -30 | A2 | 1094 | authors label as uncertain | ||
13 | A2 | 936 | 891 | -19 | A2 | 910 | |||
14 | A2 | 899 | 856 | 56 | A2 | 800 | authors label as uncertain | ||
15 | A2 | 799 | 761 | -13 | A2 | 774 | authors label as uncertain | ||
16 | A2 | 547 | 521 | -15 | A2 | 536 | |||
17 | B1 | 3240 | 3086 | 0 | B1 | 3086 | |||
18 | B1 | 1131 | 1077 | -24 | B1 | 1101 | authors label as uncertain | ||
19 | B1 | 1000 | 952 | 191 | B1 | 761 | authors label as uncertain | ||
20 | B1 | 774 | 737 | -5 | B1 | 742 | |||
21 | B1 | 654 | 623 | -5 | B1 | 628 | |||
22 | B1 | 517 | 492 | -8 | B1 | 500 | |||
23 | B2 | 3258 | 3104 | 19 | B2 | 3085 | |||
24 | B2 | 3217 | 3064 | -7 | B2 | 3071 | |||
25 | B2 | 1342 | 1279 | -36 | B2 | 1315 | |||
26 | B2 | 1272 | 1211 | -30 | B2 | 1241 | |||
27 | B2 | 1211 | 1154 | -30 | B2 | 1184 | |||
28 | B2 | 980 | 934 | -41 | B2 | 975 | authors label as uncertain | ||
29 | B2 | 858 | 818 | -32 | B2 | 850 | |||
30 | B2 | 821 | 782 | -30 | 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.