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 | 3345 | 3113 | 10 | A1 | 3103 | |||
2 | A1 | 3335 | 3103 | 22 | A1 | 3081 | |||
3 | A1 | 3290 | 3062 | 67 | A1 | 2995 | |||
4 | A1 | 1660 | 1545 | -11 | A1 | 1556 | |||
5 | A1 | 1460 | 1359 | -17 | A1 | 1376 | authors label as uncertain | ||
6 | A1 | 1228 | 1143 | -224 | A1 | 1367 | |||
7 | A1 | 1147 | 1067 | -96 | A1 | 1163 | |||
8 | A1 | 1017 | 946 | -144 | A1 | 1090 | |||
9 | A1 | 945 | 879 | -93 | A1 | 972 | |||
10 | A1 | 793 | 738 | -258 | A1 | 996 | |||
11 | A1 | 709 | 660 | 4 | A1 | 656 | |||
12 | A2 | 1169 | 1088 | -6 | A2 | 1094 | authors label as uncertain | ||
13 | A2 | 943 | 877 | -33 | A2 | 910 | |||
14 | A2 | 890 | 828 | 28 | A2 | 800 | authors label as uncertain | ||
15 | A2 | 821 | 764 | -10 | A2 | 774 | authors label as uncertain | ||
16 | A2 | 550 | 512 | -24 | A2 | 536 | |||
17 | B1 | 3316 | 3086 | -0 | B1 | 3086 | |||
18 | B1 | 1168 | 1087 | -14 | B1 | 1101 | authors label as uncertain | ||
19 | B1 | 1030 | 958 | 197 | B1 | 761 | authors label as uncertain | ||
20 | B1 | 784 | 729 | -13 | B1 | 742 | |||
21 | B1 | 647 | 602 | -26 | B1 | 628 | |||
22 | B1 | 520 | 484 | -16 | B1 | 500 | |||
23 | B2 | 3320 | 3089 | 4 | B2 | 3085 | |||
24 | B2 | 3290 | 3062 | -9 | B2 | 3071 | |||
25 | B2 | 1390 | 1294 | -21 | B2 | 1315 | |||
26 | B2 | 1322 | 1230 | -11 | B2 | 1241 | |||
27 | B2 | 1271 | 1183 | -1 | B2 | 1184 | |||
28 | B2 | 1025 | 953 | -22 | B2 | 975 | authors label as uncertain | ||
29 | B2 | 885 | 824 | -26 | B2 | 850 | |||
30 | B2 | 845 | 786 | -26 | 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.