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 | 3229 | 3174 | 71 | A1 | 3103 | |||
2 | A1 | 3217 | 3162 | 81 | A1 | 3081 | |||
3 | A1 | 3187 | 3133 | 138 | A1 | 2995 | |||
4 | A1 | 1574 | 1547 | -9 | A1 | 1556 | |||
5 | A1 | 1325 | 1303 | -73 | A1 | 1376 | authors label as uncertain | ||
6 | A1 | 1146 | 1127 | -240 | A1 | 1367 | |||
7 | A1 | 1110 | 1091 | -72 | A1 | 1163 | |||
8 | A1 | 982 | 965 | -125 | A1 | 1090 | |||
9 | A1 | 876 | 861 | -111 | A1 | 972 | |||
10 | A1 | 782 | 769 | -227 | A1 | 996 | |||
11 | A1 | 706 | 694 | 38 | A1 | 656 | |||
12 | A2 | 1108 | 1089 | -5 | A2 | 1094 | authors label as uncertain | ||
13 | A2 | 915 | 899 | -11 | A2 | 910 | |||
14 | A2 | 895 | 880 | 80 | A2 | 800 | authors label as uncertain | ||
15 | A2 | 731 | 718 | -56 | A2 | 774 | authors label as uncertain | ||
16 | A2 | 525 | 516 | -20 | A2 | 536 | |||
17 | B1 | 3192 | 3138 | 52 | B1 | 3086 | |||
18 | B1 | 1096 | 1077 | -24 | B1 | 1101 | authors label as uncertain | ||
19 | B1 | 996 | 979 | 218 | B1 | 761 | authors label as uncertain | ||
20 | B1 | 737 | 724 | -18 | B1 | 742 | |||
21 | B1 | 607 | 597 | -31 | B1 | 628 | |||
22 | B1 | 504 | 496 | -4 | B1 | 500 | |||
23 | B2 | 3199 | 3145 | 60 | B2 | 3085 | |||
24 | B2 | 3187 | 3132 | 61 | B2 | 3071 | |||
25 | B2 | 1317 | 1294 | -21 | B2 | 1315 | |||
26 | B2 | 1248 | 1226 | -15 | B2 | 1241 | |||
27 | B2 | 1159 | 1139 | -45 | B2 | 1184 | |||
28 | B2 | 958 | 942 | -33 | B2 | 975 | authors label as uncertain | ||
29 | B2 | 861 | 847 | -3 | B2 | 850 | |||
30 | B2 | 801 | 788 | -24 | 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.