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 | 3319 | 3125 | 22 | A1 | 3103 | |||
2 | A1 | 3312 | 3118 | 37 | A1 | 3081 | |||
3 | A1 | 3263 | 3071 | 76 | A1 | 2995 | |||
4 | A1 | 1658 | 1561 | 5 | A1 | 1556 | |||
5 | A1 | 1462 | 1376 | 0 | A1 | 1376 | authors label as uncertain | ||
6 | A1 | 1230 | 1158 | -209 | A1 | 1367 | |||
7 | A1 | 1145 | 1078 | -85 | A1 | 1163 | |||
8 | A1 | 1014 | 955 | -135 | A1 | 1090 | |||
9 | A1 | 947 | 892 | -80 | A1 | 972 | |||
10 | A1 | 794 | 747 | -249 | A1 | 996 | |||
11 | A1 | 718 | 676 | 20 | A1 | 656 | |||
12 | A2 | 1167 | 1099 | 5 | A2 | 1094 | authors label as uncertain | ||
13 | A2 | 943 | 887 | -23 | A2 | 910 | |||
14 | A2 | 880 | 828 | 28 | A2 | 800 | authors label as uncertain | ||
15 | A2 | 825 | 777 | 3 | A2 | 774 | authors label as uncertain | ||
16 | A2 | 545 | 513 | -23 | A2 | 536 | |||
17 | B1 | 3295 | 3102 | 16 | B1 | 3086 | |||
18 | B1 | 1169 | 1100 | -1 | B1 | 1101 | authors label as uncertain | ||
19 | B1 | 1035 | 974 | 213 | B1 | 761 | authors label as uncertain | ||
20 | B1 | 788 | 742 | 0 | B1 | 742 | |||
21 | B1 | 651 | 613 | -15 | B1 | 628 | |||
22 | B1 | 523 | 493 | -7 | B1 | 500 | |||
23 | B2 | 3294 | 3101 | 16 | B2 | 3085 | |||
24 | B2 | 3262 | 3071 | -0 | B2 | 3071 | |||
25 | B2 | 1389 | 1307 | -8 | B2 | 1315 | |||
26 | B2 | 1323 | 1246 | 5 | B2 | 1241 | |||
27 | B2 | 1271 | 1196 | 12 | B2 | 1184 | |||
28 | B2 | 1021 | 961 | -14 | B2 | 975 | authors label as uncertain | ||
29 | B2 | 883 | 831 | -19 | B2 | 850 | |||
30 | B2 | 841 | 791 | -21 | 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.