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 | 3167 | 3161 | 58 | A1 | 3103 | |||
2 | A1 | 3128 | 3122 | 41 | A1 | 3081 | |||
3 | A1 | 3111 | 3105 | 110 | A1 | 2995 | |||
4 | A1 | 1545 | 1542 | -14 | A1 | 1556 | |||
5 | A1 | 1348 | 1345 | -31 | A1 | 1376 | authors label as uncertain | ||
6 | A1 | 1147 | 1145 | -222 | A1 | 1367 | |||
7 | A1 | 1071 | 1069 | -94 | A1 | 1163 | |||
8 | A1 | 951 | 949 | -141 | A1 | 1090 | |||
9 | A1 | 857 | 856 | -116 | A1 | 972 | |||
10 | A1 | 732 | 731 | -265 | A1 | 996 | |||
11 | A1 | 660 | 658 | 2 | A1 | 656 | |||
12 | A2 | 1069 | 1067 | -27 | A2 | 1094 | authors label as uncertain | ||
13 | A2 | 867 | 866 | -44 | A2 | 910 | |||
14 | A2 | 830 | 828 | 28 | A2 | 800 | authors label as uncertain | ||
15 | A2 | 711 | 709 | -65 | A2 | 774 | authors label as uncertain | ||
16 | A2 | 519 | 518 | -18 | A2 | 536 | |||
17 | B1 | 3106 | 3100 | 14 | B1 | 3086 | |||
18 | B1 | 1065 | 1063 | -38 | B1 | 1101 | authors label as uncertain | ||
19 | B1 | 948 | 946 | 185 | B1 | 761 | authors label as uncertain | ||
20 | B1 | 709 | 708 | -34 | B1 | 742 | |||
21 | B1 | 588 | 586 | -42 | B1 | 628 | |||
22 | B1 | 485 | 484 | -16 | B1 | 500 | |||
23 | B2 | 3143 | 3137 | 52 | B2 | 3085 | |||
24 | B2 | 3117 | 3111 | 40 | B2 | 3071 | |||
25 | B2 | 1283 | 1281 | -34 | B2 | 1315 | |||
26 | B2 | 1217 | 1214 | -27 | B2 | 1241 | |||
27 | B2 | 1150 | 1148 | -36 | B2 | 1184 | |||
28 | B2 | 943 | 942 | -33 | B2 | 975 | authors label as uncertain | ||
29 | B2 | 831 | 830 | -20 | B2 | 850 | |||
30 | B2 | 791 | 789 | -23 | 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.