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 | 3332 | 3008 | 37 | A | 2971 | |||
2 | A | 3271 | 2953 | 7 | A | 2946 | |||
3 | A | 3241 | 2927 | 5 | A | 2922 | |||
4 | A | 3205 | 2894 | 32 | A | 2862 | |||
5 | A | 1661 | 1500 | 36 | A | 1464 | |||
6 | A | 1640 | 1481 | 40 | A | 1441 | |||
7 | A | 1506 | 1360 | 39 | A | 1321 | |||
8 | A | 1446 | 1306 | 30 | A | 1276 | |||
9 | A | 1367 | 1234 | 21 | A | 1213 | |||
10 | A | 1280 | 1155 | 24 | A | 1131 | |||
11 | A | 1151 | 1040 | 17 | A | 1023 | |||
12 | A | 1139 | 1028 | 140 | A | 888 | |||
13 | A | 946 | 854 | 25 | A | 829 | |||
14 | A | 904 | 817 | -5 | A | 822 | |||
15 | A | 701 | 633 | -45 | A | 678 | |||
16 | A | 507 | 458 | -14 | A | 472 | |||
17 | A | 289 | 261 | -29 | A | 290 | |||
18 | B | 3333 | 3009 | 47 | B | 2962 | |||
19 | B | 3269 | 2952 | -0 | B | 2952 | |||
20 | B | 3253 | 2937 | -3 | B | 2940 | |||
21 | B | 3201 | 2890 | -42 | B | 2932 | |||
22 | B | 1648 | 1488 | 29 | B | 1459 | |||
23 | B | 1646 | 1486 | 35 | B | 1451 | |||
24 | B | 1502 | 1356 | 51 | B | 1305 | |||
25 | B | 1426 | 1288 | 25 | B | 1263 | |||
26 | B | 1357 | 1226 | 30 | B | 1196 | |||
27 | B | 1193 | 1077 | -48 | B | 1125 | |||
28 | B | 1068 | 964 | -97 | B | 1061 | |||
29 | B | 986 | 890 | -147 | B | 1037 | |||
30 | B | 972 | 877 | -81 | B | 958 | |||
31 | B | 703 | 634 | -50 | B | 684 | |||
32 | B | 562 | 507 | -9 | B | 516 | |||
33 | B | 128 | 116 | B |
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.