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 | 3397 | 3069 | -28 | A1 | 3097 | |||
2 | A1 | 3359 | 3035 | 20 | A1 | 3015 | |||
3 | A1 | 3340 | 3018 | -12 | A1 | 3030 | |||
4 | A1 | 3303 | 2984 | -31 | A1 | 3015 | |||
5 | A1 | 1854 | 1675 | 53 | A1 | 1622 | |||
6 | A1 | 1747 | 1578 | 8 | A1 | 1570 | |||
7 | A1 | 1545 | 1396 | 4 | A1 | 1392 | |||
8 | A1 | 1445 | 1306 | -8 | A1 | 1314 | |||
9 | A1 | 1374 | 1241 | 59 | A1 | 1182 | |||
10 | A1 | 1170 | 1057 | -26 | A1 | 1083 | |||
11 | A1 | 935 | 844 | -292 | A1 | 1136 | |||
12 | A1 | 412 | 373 | -20 | A1 | 393 | |||
13 | A1 | 177 | 160 | -7 | A1 | 167 | |||
14 | A2 | 1134 | 1024 | 46 | A2 | 978 | |||
15 | A2 | 1086 | 981 | 61 | A2 | 920 | |||
16 | A2 | 1053 | 951 | 68 | A2 | 883 | |||
17 | A2 | 785 | 709 | 0 | A2 | 709 | |||
18 | A2 | 367 | 332 | 1 | A2 | 331 | |||
19 | A2 | 142 | 128 | -136 | A2 | 264 | |||
20 | B1 | 1119 | 1011 | 21 | B1 | 990 | |||
21 | B1 | 1056 | 954 | 44 | B1 | 910 | |||
22 | B1 | 914 | 826 | 8 | B1 | 818 | |||
23 | B1 | 648 | 585 | -4 | B1 | 589 | |||
24 | B1 | 99 | 90 | -268 | B1 | 358 | |||
25 | B2 | 3395 | 3067 | -33 | B2 | 3100 | |||
26 | B2 | 3340 | 3017 | -63 | B2 | 3080 | |||
27 | B2 | 3317 | 2997 | -53 | B2 | 3050 | |||
28 | B2 | 3302 | 2983 | -67 | B2 | 3050 | |||
29 | B2 | 1813 | 1638 | 26 | B2 | 1612 | |||
30 | B2 | 1601 | 1446 | -6 | B2 | 1452 | |||
31 | B2 | 1487 | 1344 | -11 | B2 | 1355 | |||
32 | B2 | 1404 | 1269 | -11 | B2 | 1280 | |||
33 | B2 | 1285 | 1160 | 12 | B2 | 1148 | |||
34 | B2 | 1016 | 918 | -32 | B2 | 950 | |||
35 | B2 | 718 | 648 | 169 | B2 | 479 | |||
36 | B2 | 371 | 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.