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 | 3533 | 3080 | -0 | A1 | 3080 | |||
2 | A1 | 3522 | 3071 | -9 | A1 | 3080 | |||
3 | A1 | 3510 | 3060 | 10 | A1 | 3050 | |||
4 | A1 | 1731 | 1510 | -78 | A1 | 1588 | |||
5 | A1 | 1615 | 1409 | -71 | A1 | 1480 | |||
6 | A1 | 1351 | 1178 | -170 | A1 | 1348 | |||
7 | A1 | 1246 | 1086 | -90 | A1 | 1176 | |||
8 | A1 | 1181 | 1030 | -78 | A1 | 1108 | |||
9 | A1 | 1089 | 950 | -71 | A1 | 1021 | |||
10 | A1 | 1064 | 928 | -74 | A1 | 1002 | |||
11 | A1 | 811 | 707 | -144 | A1 | 851 | |||
12 | A1 | 647 | 564 | -116 | A1 | 680 | |||
13 | A1 | 368 | 321 | -78 | A1 | 399 | |||
14 | A2 | 1060 | 924 | -51 | A2 | 975 | |||
15 | A2 | 927 | 808 | -30 | A2 | 838 | |||
16 | A2 | 438 | 382 | -17 | A2 | 399 | |||
17 | A2 | 53 | 46 | A2 | internal rotation | ||||
18 | B1 | 1076 | 939 | -59 | B1 | 998 | |||
19 | B1 | 994 | 866 | -70 | B1 | 936 | |||
20 | B1 | 814 | 710 | -81 | B1 | 791 | |||
21 | B1 | 753 | 657 | -47 | B1 | 704 | |||
22 | B1 | 607 | 529 | -146 | B1 | 675 | |||
23 | B1 | 441 | 385 | -40 | B1 | 425 | |||
24 | B1 | 172 | 150 | -30 | B1 | 180 | |||
25 | B2 | 3526 | 3074 | -6 | B2 | 3080 | |||
26 | B2 | 3515 | 3064 | -16 | B2 | 3080 | |||
27 | B2 | 2072 | 1806 | 194 | B2 | 1612 | |||
28 | B2 | 1734 | 1512 | -13 | B2 | 1525 | |||
29 | B2 | 1583 | 1380 | -80 | B2 | 1460 | |||
30 | B2 | 1406 | 1226 | -90 | B2 | 1316 | |||
31 | B2 | 1301 | 1134 | -174 | B2 | 1308 | |||
32 | B2 | 1218 | 1062 | -100 | B2 | 1162 | |||
33 | B2 | 1138 | 992 | -77 | B2 | 1069 | |||
34 | B2 | 651 | 568 | -45 | B2 | 613 | |||
35 | B2 | 491 | 428 | -103 | B2 | 531 | |||
36 | B2 | 194 | 169 | -96 | B2 | 265 |
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.