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 | 3316 | 3163 | 60 | A1 | 3103 | |||
2 | A1 | 3308 | 3155 | 74 | A1 | 3081 | |||
3 | A1 | 3264 | 3113 | 118 | A1 | 2995 | |||
4 | A1 | 1662 | 1585 | 29 | A1 | 1556 | |||
5 | A1 | 1422 | 1357 | -19 | A1 | 1376 | authors label as uncertain | ||
6 | A1 | 1219 | 1163 | -204 | A1 | 1367 | |||
7 | A1 | 1144 | 1091 | -72 | A1 | 1163 | |||
8 | A1 | 1023 | 976 | -114 | A1 | 1090 | |||
9 | A1 | 941 | 898 | -74 | A1 | 972 | |||
10 | A1 | 799 | 762 | -234 | A1 | 996 | |||
11 | A1 | 744 | 710 | 54 | A1 | 656 | |||
12 | A2 | 1161 | 1108 | 14 | A2 | 1094 | authors label as uncertain | ||
13 | A2 | 964 | 920 | 10 | A2 | 910 | |||
14 | A2 | 938 | 894 | 94 | A2 | 800 | authors label as uncertain | ||
15 | A2 | 794 | 758 | -16 | A2 | 774 | authors label as uncertain | ||
16 | A2 | 555 | 529 | -7 | A2 | 536 | |||
17 | B1 | 3286 | 3134 | 48 | B1 | 3086 | |||
18 | B1 | 1147 | 1094 | -7 | B1 | 1101 | authors label as uncertain | ||
19 | B1 | 1049 | 1000 | 239 | B1 | 761 | authors label as uncertain | ||
20 | B1 | 793 | 756 | 14 | B1 | 742 | |||
21 | B1 | 673 | 642 | 14 | B1 | 628 | |||
22 | B1 | 525 | 500 | 0 | B1 | 500 | |||
23 | B2 | 3284 | 3132 | 47 | B2 | 3085 | |||
24 | B2 | 3264 | 3113 | 42 | B2 | 3071 | |||
25 | B2 | 1373 | 1309 | -6 | B2 | 1315 | |||
26 | B2 | 1306 | 1246 | 5 | B2 | 1241 | |||
27 | B2 | 1238 | 1180 | -4 | B2 | 1184 | |||
28 | B2 | 1019 | 972 | -3 | B2 | 975 | authors label as uncertain | ||
29 | B2 | 883 | 843 | -7 | B2 | 850 | |||
30 | B2 | 845 | 806 | -6 | 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.