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 | 3548 | 3166 | 69 | A1 | 3097 | |||
2 | A1 | 3458 | 3086 | 71 | A1 | 3015 | |||
3 | A1 | 3448 | 3077 | 47 | A1 | 3030 | |||
4 | A1 | 3394 | 3029 | 14 | A1 | 3015 | |||
5 | A1 | 1799 | 1606 | -16 | A1 | 1622 | |||
6 | A1 | 1749 | 1561 | -9 | A1 | 1570 | |||
7 | A1 | 1548 | 1381 | -11 | A1 | 1392 | |||
8 | A1 | 1423 | 1270 | -44 | A1 | 1314 | |||
9 | A1 | 1350 | 1205 | 23 | A1 | 1182 | |||
10 | A1 | 1157 | 1032 | -51 | A1 | 1083 | |||
11 | A1 | 934 | 834 | -302 | A1 | 1136 | |||
12 | A1 | 401 | 358 | -35 | A1 | 393 | |||
13 | A1 | 168 | 150 | -17 | A1 | 167 | |||
14 | A2 | 1115 | 995 | 17 | A2 | 978 | |||
15 | A2 | 1046 | 933 | 13 | A2 | 920 | |||
16 | A2 | 976 | 871 | -12 | A2 | 883 | |||
17 | A2 | 766 | 683 | -26 | A2 | 709 | |||
18 | A2 | 339 | 302 | -29 | A2 | 331 | |||
19 | A2 | 157 | 140 | -124 | A2 | 264 | |||
20 | B1 | 1105 | 986 | -4 | B1 | 990 | |||
21 | B1 | 976 | 871 | -39 | B1 | 910 | |||
22 | B1 | 877 | 783 | -35 | B1 | 818 | |||
23 | B1 | 628 | 560 | -29 | B1 | 589 | |||
24 | B1 | 98 | 88 | -270 | B1 | 358 | |||
25 | B2 | 3548 | 3166 | 66 | B2 | 3100 | |||
26 | B2 | 3452 | 3080 | 0 | B2 | 3080 | |||
27 | B2 | 3429 | 3060 | 10 | B2 | 3050 | |||
28 | B2 | 3393 | 3028 | -22 | B2 | 3050 | |||
29 | B2 | 1807 | 1612 | 0 | B2 | 1612 | |||
30 | B2 | 1595 | 1424 | -28 | B2 | 1452 | |||
31 | B2 | 1487 | 1327 | -28 | B2 | 1355 | |||
32 | B2 | 1389 | 1240 | -40 | B2 | 1280 | |||
33 | B2 | 1268 | 1132 | -16 | B2 | 1148 | |||
34 | B2 | 1014 | 905 | -45 | B2 | 950 | |||
35 | B2 | 706 | 630 | 151 | B2 | 479 | |||
36 | B2 | 361 | 322 | 79 | 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.