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 | 3002 | 28 | A' | 2974 | |||
2 | A' | 3153 | 2993 | 40 | A' | 2953 | |||
3 | A' | 3110 | 2952 | 12 | A' | 2940 | |||
4 | A' | 3078 | 2922 | 46 | A' | 2876 | |||
5 | A' | 2912 | 2764 | 7 | A' | 2757 | |||
6 | A' | 1812 | 1720 | -32 | A' | 1752 | |||
7 | A' | 1560 | 1481 | 7 | A' | 1474 | |||
8 | A' | 1553 | 1474 | 25 | A' | 1449 | |||
9 | A' | 1467 | 1392 | -7 | A' | 1399 | |||
10 | A' | 1445 | 1371 | -10 | A' | 1381 | |||
11 | A' | 1346 | 1278 | -51 | A' | 1329 | |||
12 | A' | 1212 | 1151 | -31 | A' | 1182 | |||
13 | A' | 1204 | 1143 | 5 | A' | 1138 | |||
14 | A' | 943 | 895 | -27 | A' | 922 | |||
15 | A' | 861 | 817 | 17 | A' | 800 | |||
16 | A' | 548 | 520 | -112 | A' | 632 | |||
17 | A' | 356 | 338 | -57 | A' | 395 | |||
18 | A' | 335 | 318 | 46 | A' | 272 | |||
19 | A' | 237 | 225 | 13 | A' | 212 | |||
20 | A" | 3161 | 3001 | 11 | A" | 2990 | |||
21 | A" | 3148 | 2988 | 6 | A" | 2982 | |||
22 | A" | 3076 | 2920 | 35 | A" | 2885 | |||
23 | A" | 1541 | 1463 | -4 | A" | 1467 | |||
24 | A" | 1538 | 1460 | 8 | A" | 1452 | |||
25 | A" | 1444 | 1371 | -66 | A" | 1437 | |||
26 | A" | 1380 | 1310 | 20 | A" | 1290 | |||
27 | A" | 1159 | 1100 | -9 | A" | 1109 | |||
28 | A" | 1004 | 953 | -12 | A" | 965 | |||
29 | A" | 973 | 924 | -18 | A" | 942 | |||
30 | A" | 952 | 904 | -29 | A" | 933 | |||
31 | A" | 332 | 315 | -36 | A" | 351 | |||
32 | A" | 216 | 205 | -22 | A" | 227 | |||
33 | A" | 62 | 59 | -16 | A" | 75 |
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.