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 | 3266 | 3124 | 27 | A1 | 3097 | |||
2 | A1 | 3201 | 3062 | 47 | A1 | 3015 | |||
3 | A1 | 3185 | 3047 | 17 | A1 | 3030 | |||
4 | A1 | 3170 | 3032 | 17 | A1 | 3015 | |||
5 | A1 | 1717 | 1642 | 20 | A1 | 1622 | |||
6 | A1 | 1643 | 1572 | 2 | A1 | 1570 | |||
7 | A1 | 1437 | 1374 | -18 | A1 | 1392 | |||
8 | A1 | 1357 | 1298 | -16 | A1 | 1314 | |||
9 | A1 | 1290 | 1234 | 52 | A1 | 1182 | |||
10 | A1 | 1104 | 1056 | -27 | A1 | 1083 | |||
11 | A1 | 901 | 862 | -274 | A1 | 1136 | |||
12 | A1 | 393 | 376 | -17 | A1 | 393 | |||
13 | A1 | 174 | 167 | -0 | A1 | 167 | |||
14 | A2 | 1035 | 990 | 12 | A2 | 978 | |||
15 | A2 | 978 | 936 | 16 | A2 | 920 | |||
16 | A2 | 931 | 890 | 7 | A2 | 883 | |||
17 | A2 | 727 | 696 | -13 | A2 | 709 | |||
18 | A2 | 329 | 315 | -16 | A2 | 331 | |||
19 | A2 | 144 | 138 | -126 | A2 | 264 | |||
20 | B1 | 1021 | 977 | -13 | B1 | 990 | |||
21 | B1 | 935 | 894 | -16 | B1 | 910 | |||
22 | B1 | 843 | 806 | -12 | B1 | 818 | |||
23 | B1 | 599 | 573 | -16 | B1 | 589 | |||
24 | B1 | 100 | 96 | -262 | B1 | 358 | |||
25 | B2 | 3266 | 3124 | 24 | B2 | 3100 | |||
26 | B2 | 3183 | 3045 | -35 | B2 | 3080 | |||
27 | B2 | 3170 | 3032 | -18 | B2 | 3050 | |||
28 | B2 | 3164 | 3027 | -23 | B2 | 3050 | |||
29 | B2 | 1701 | 1627 | 15 | B2 | 1612 | |||
30 | B2 | 1489 | 1424 | -28 | B2 | 1452 | |||
31 | B2 | 1386 | 1326 | -29 | B2 | 1355 | |||
32 | B2 | 1300 | 1244 | -36 | B2 | 1280 | |||
33 | B2 | 1216 | 1164 | 16 | B2 | 1148 | |||
34 | B2 | 966 | 924 | -26 | B2 | 950 | |||
35 | B2 | 685 | 655 | 176 | B2 | 479 | |||
36 | B2 | 346 | 331 | 88 | 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.