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 | A | 3162 | 3086 | 113 | A | 2973 | |||
2 | A | 3048 | 2975 | 75 | A | 2900 | |||
3 | A | 1517 | 1481 | ||||||
4 | A | 1396 | 1363 | -24 | A | 1387 | |||
5 | A | 1157 | 1129 | -73 | A | 1202 | |||
6 | A | 1101 | 1074 | -69 | A | 1143 | |||
7 | A | 944 | 922 | -115 | A | 1037 | |||
8 | A | 848 | 827 | -129 | A | 956 | |||
9 | A | 722 | 704 | -106 | A | 810 | |||
10 | A | 667 | 651 | -86 | A | 737 | |||
11 | A | 327 | 320 | -32 | A | 352 | |||
12 | B | 3163 | 3087 | 120 | B | 2967 | |||
13 | B | 3045 | 2972 | 78 | B | 2894 | |||
14 | B | 1508 | 1472 | -11 | B | 1483 | |||
15 | B | 1359 | 1326 | -20 | B | 1346 | |||
16 | B | 1146 | 1118 | -78 | B | 1196 | |||
17 | B | 1098 | 1071 | -58 | B | 1129 | |||
18 | B | 997 | 973 | -105 | B | 1078 | |||
19 | B | 834 | 814 | -112 | B | 926 | |||
20 | B | 625 | 610 | -88 | B | 698 | |||
21 | B | 143 | 140 | -53 | B | 193 |
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.