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 | 3145 | 3128 | 65 | A1 | 3063 | |||
2 | A1 | 3106 | 3089 | 46 | A1 | 3043 | |||
3 | A1 | 1540 | 1532 | -40 | A1 | 1572 | |||
4 | A1 | 1394 | 1386 | -28 | A1 | 1414 | |||
5 | A1 | 1188 | 1182 | -101 | A1 | 1283 | |||
6 | A1 | 1091 | 1085 | -75 | A1 | 1160 | |||
7 | A1 | 1007 | 1001 | -62 | A1 | 1063 | |||
8 | A1 | 790 | 786 | -178 | A1 | 964 | |||
9 | A1 | 669 | 665 | 46 | A1 | 619 | |||
10 | A2 | 1016 | 1011 | 75 | A2 | 936 | |||
11 | A2 | 933 | 928 | 65 | A2 | 863 | |||
12 | A2 | 752 | 748 | -3 | A2 | 751 | |||
13 | A2 | 348 | 346 | -75 | A2 | 421 | |||
14 | B1 | 973 | 968 | B1 | 760 reassinged to mode 15 | ||||
15 | B1 | 750 | 746 | -14 | B1 | 760 | 696 questionable | ||
16 | B1 | 354 | 352 | -18 | B1 | 370 | |||
17 | B2 | 3128 | 3111 | 36 | B2 | 3075 | |||
18 | B2 | 3103 | 3086 | 43 | B2 | 3043 | |||
19 | B2 | 1497 | 1489 | -76 | B2 | 1565 | |||
20 | B2 | 1407 | 1400 | -44 | B2 | 1444 | |||
21 | B2 | 1261 | 1254 | 15 | B2 | 1239 | |||
22 | B2 | 1051 | 1045 | -7 | B2 | 1052 | |||
23 | B2 | 1001 | 996 | -13 | B2 | 1009 | |||
24 | B2 | 620 | 616 | -48 | B2 | 664 |
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.