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 | 3259 | 3111 | 14 | A1 | 3097 | |||
2 | A1 | 3193 | 3048 | 33 | A1 | 3015 | |||
3 | A1 | 3169 | 3025 | -5 | A1 | 3030 | |||
4 | A1 | 3164 | 3020 | 5 | A1 | 3015 | |||
5 | A1 | 1681 | 1604 | -18 | A1 | 1622 | |||
6 | A1 | 1621 | 1547 | -23 | A1 | 1570 | |||
7 | A1 | 1495 | 1427 | 35 | A1 | 1392 | |||
8 | A1 | 1404 | 1340 | 26 | A1 | 1314 | |||
9 | A1 | 1337 | 1276 | 94 | A1 | 1182 | |||
10 | A1 | 1144 | 1092 | 9 | A1 | 1083 | |||
11 | A1 | 886 | 845 | -291 | A1 | 1136 | |||
12 | A1 | 407 | 389 | -4 | A1 | 393 | |||
13 | A1 | 176 | 168 | 1 | A1 | 167 | |||
14 | A2 | 1027 | 980 | 2 | A2 | 978 | |||
15 | A2 | 960 | 916 | -4 | A2 | 920 | |||
16 | A2 | 940 | 897 | 14 | A2 | 883 | |||
17 | A2 | 720 | 687 | -22 | A2 | 709 | |||
18 | A2 | 326 | 311 | -20 | A2 | 331 | |||
19 | A2 | 125 | 120 | -144 | A2 | 264 | |||
20 | B1 | 1030 | 983 | -7 | B1 | 990 | |||
21 | B1 | 941 | 898 | -12 | B1 | 910 | |||
22 | B1 | 831 | 794 | -24 | B1 | 818 | |||
23 | B1 | 591 | 564 | -25 | B1 | 589 | |||
24 | B1 | 90 | 86 | -272 | B1 | 358 | |||
25 | B2 | 3259 | 3110 | 10 | B2 | 3100 | |||
26 | B2 | 3178 | 3033 | -47 | B2 | 3080 | |||
27 | B2 | 3167 | 3022 | -28 | B2 | 3050 | |||
28 | B2 | 3141 | 2998 | -52 | B2 | 3050 | |||
29 | B2 | 1667 | 1591 | -21 | B2 | 1612 | |||
30 | B2 | 1547 | 1476 | 24 | B2 | 1452 | |||
31 | B2 | 1448 | 1382 | 27 | B2 | 1355 | |||
32 | B2 | 1364 | 1302 | 22 | B2 | 1280 | |||
33 | B2 | 1232 | 1176 | 28 | B2 | 1148 | |||
34 | B2 | 985 | 940 | -10 | B2 | 950 | |||
35 | B2 | 706 | 674 | 195 | B2 | 479 | |||
36 | B2 | 366 | 349 | 106 | 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.