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 | 3270 | 3133 | 36 | A1 | 3097 | |||
2 | A1 | 3203 | 3070 | 55 | A1 | 3015 | |||
3 | A1 | 3191 | 3058 | 28 | A1 | 3030 | |||
4 | A1 | 3168 | 3036 | 21 | A1 | 3015 | |||
5 | A1 | 1715 | 1644 | 22 | A1 | 1622 | |||
6 | A1 | 1641 | 1572 | 2 | A1 | 1570 | |||
7 | A1 | 1428 | 1368 | -24 | A1 | 1392 | |||
8 | A1 | 1337 | 1281 | -33 | A1 | 1314 | |||
9 | A1 | 1282 | 1228 | 46 | A1 | 1182 | |||
10 | A1 | 1098 | 1053 | -30 | A1 | 1083 | |||
11 | A1 | 903 | 865 | -271 | A1 | 1136 | |||
12 | A1 | 395 | 378 | -15 | A1 | 393 | |||
13 | A1 | 163 | 156 | -11 | A1 | 167 | |||
14 | A2 | 1047 | 1004 | 26 | A2 | 978 | |||
15 | A2 | 999 | 957 | 37 | A2 | 920 | |||
16 | A2 | 947 | 908 | 25 | A2 | 883 | |||
17 | A2 | 739 | 708 | -1 | A2 | 709 | |||
18 | A2 | 338 | 324 | -7 | A2 | 331 | |||
19 | A2 | 174 | 167 | -97 | A2 | 264 | |||
20 | B1 | 1027 | 984 | -6 | B1 | 990 | |||
21 | B1 | 950 | 911 | 1 | B1 | 910 | |||
22 | B1 | 852 | 816 | -2 | B1 | 818 | |||
23 | B1 | 606 | 581 | -8 | B1 | 589 | |||
24 | B1 | 106 | 101 | -257 | B1 | 358 | |||
25 | B2 | 3269 | 3133 | 33 | B2 | 3100 | |||
26 | B2 | 3192 | 3059 | -21 | B2 | 3080 | |||
27 | B2 | 3172 | 3040 | -10 | B2 | 3050 | |||
28 | B2 | 3167 | 3035 | -15 | B2 | 3050 | |||
29 | B2 | 1699 | 1628 | 16 | B2 | 1612 | |||
30 | B2 | 1484 | 1422 | -30 | B2 | 1452 | |||
31 | B2 | 1380 | 1323 | -32 | B2 | 1355 | |||
32 | B2 | 1303 | 1248 | -32 | B2 | 1280 | |||
33 | B2 | 1216 | 1165 | 17 | B2 | 1148 | |||
34 | B2 | 966 | 925 | -25 | B2 | 950 | |||
35 | B2 | 688 | 659 | 180 | B2 | 479 | |||
36 | B2 | 349 | 335 | 92 | 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.