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 | 3264 | 3138 | 41 | A1 | 3097 | |||
2 | A1 | 3192 | 3068 | 53 | A1 | 3015 | |||
3 | A1 | 3180 | 3057 | 27 | A1 | 3030 | |||
4 | A1 | 3159 | 3037 | 22 | A1 | 3015 | |||
5 | A1 | 1724 | 1657 | 35 | A1 | 1622 | |||
6 | A1 | 1649 | 1585 | 15 | A1 | 1570 | |||
7 | A1 | 1414 | 1360 | -32 | A1 | 1392 | |||
8 | A1 | 1328 | 1277 | -37 | A1 | 1314 | |||
9 | A1 | 1278 | 1228 | 46 | A1 | 1182 | |||
10 | A1 | 1092 | 1050 | -33 | A1 | 1083 | |||
11 | A1 | 901 | 866 | -270 | A1 | 1136 | |||
12 | A1 | 392 | 377 | -16 | A1 | 393 | |||
13 | A1 | 163 | 157 | -10 | A1 | 167 | |||
14 | A2 | 1040 | 999 | 21 | A2 | 978 | |||
15 | A2 | 982 | 944 | 24 | A2 | 920 | |||
16 | A2 | 926 | 890 | 7 | A2 | 883 | |||
17 | A2 | 734 | 706 | -3 | A2 | 709 | |||
18 | A2 | 332 | 319 | -12 | A2 | 331 | |||
19 | A2 | 157 | 151 | -113 | A2 | 264 | |||
20 | B1 | 1023 | 984 | -6 | B1 | 990 | |||
21 | B1 | 929 | 893 | -17 | B1 | 910 | |||
22 | B1 | 849 | 816 | -2 | B1 | 818 | |||
23 | B1 | 604 | 581 | -8 | B1 | 589 | |||
24 | B1 | 104 | 100 | -258 | B1 | 358 | |||
25 | B2 | 3264 | 3137 | 37 | B2 | 3100 | |||
26 | B2 | 3177 | 3054 | -26 | B2 | 3080 | |||
27 | B2 | 3161 | 3038 | -12 | B2 | 3050 | |||
28 | B2 | 3157 | 3034 | -16 | B2 | 3050 | |||
29 | B2 | 1706 | 1640 | 28 | B2 | 1612 | |||
30 | B2 | 1472 | 1415 | -37 | B2 | 1452 | |||
31 | B2 | 1371 | 1317 | -38 | B2 | 1355 | |||
32 | B2 | 1285 | 1235 | -45 | B2 | 1280 | |||
33 | B2 | 1209 | 1162 | 14 | B2 | 1148 | |||
34 | B2 | 961 | 924 | -26 | B2 | 950 | |||
35 | B2 | 684 | 657 | 178 | B2 | 479 | |||
36 | B2 | 347 | 334 | 91 | B2 | 243 |
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.