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 | 3312 | 3118 | 21 | A1 | 3097 | |||
2 | A1 | 3252 | 3061 | 46 | A1 | 3015 | |||
3 | A1 | 3229 | 3040 | 10 | A1 | 3030 | |||
4 | A1 | 3217 | 3029 | 14 | A1 | 3015 | |||
5 | A1 | 1765 | 1662 | 40 | A1 | 1622 | |||
6 | A1 | 1670 | 1572 | 2 | A1 | 1570 | |||
7 | A1 | 1478 | 1392 | -0 | A1 | 1392 | |||
8 | A1 | 1379 | 1298 | -16 | A1 | 1314 | |||
9 | A1 | 1317 | 1240 | 58 | A1 | 1182 | |||
10 | A1 | 1125 | 1059 | -24 | A1 | 1083 | |||
11 | A1 | 909 | 856 | -280 | A1 | 1136 | |||
12 | A1 | 396 | 373 | -20 | A1 | 393 | |||
13 | A1 | 171 | 161 | -6 | A1 | 167 | |||
14 | A2 | 1028 | 968 | -10 | A2 | 978 | |||
15 | A2 | 959 | 903 | -17 | A2 | 920 | |||
16 | A2 | 922 | 868 | -15 | A2 | 883 | |||
17 | A2 | 707 | 666 | -43 | A2 | 709 | |||
18 | A2 | 324 | 305 | -26 | A2 | 331 | |||
19 | A2 | 125 | 117 | -147 | A2 | 264 | |||
20 | B1 | 1025 | 965 | -25 | B1 | 990 | |||
21 | B1 | 924 | 870 | -40 | B1 | 910 | |||
22 | B1 | 833 | 784 | -34 | B1 | 818 | |||
23 | B1 | 596 | 561 | -28 | B1 | 589 | |||
24 | B1 | 91 | 85 | -273 | B1 | 358 | |||
25 | B2 | 3312 | 3118 | 18 | B2 | 3100 | |||
26 | B2 | 3236 | 3047 | -33 | B2 | 3080 | |||
27 | B2 | 3216 | 3028 | -22 | B2 | 3050 | |||
28 | B2 | 3207 | 3019 | -31 | B2 | 3050 | |||
29 | B2 | 1730 | 1629 | 17 | B2 | 1612 | |||
30 | B2 | 1532 | 1442 | -10 | B2 | 1452 | |||
31 | B2 | 1424 | 1340 | -15 | B2 | 1355 | |||
32 | B2 | 1338 | 1260 | -20 | B2 | 1280 | |||
33 | B2 | 1237 | 1164 | 16 | B2 | 1148 | |||
34 | B2 | 982 | 925 | -25 | B2 | 950 | |||
35 | B2 | 691 | 651 | 172 | B2 | 479 | |||
36 | B2 | 353 | 332 | 89 | 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.