Compare vibrational frequencies for two calculations
for C5H8O (Cyclopentanone)
A =
HF/6-31G*
B =
MP2/6-31G*
scale factors=0.8985, 0.943
| |
symmetry |
|
frequency (cm-1) |
|
reduced mass (amu) |
|
IR Intensity (km mol-1) |
|
Raman Activity (Å4/u) |
| mode number |
A |
B |
|
A |
B |
diff. |
ratio |
|
A |
B |
diff. |
ratio |
|
A |
B |
diff. |
ratio |
|
A |
B |
diff. |
ratio |
| 1 |
A |
A |
|
2952 |
3004 |
-52.5 |
0.983 |
|
1.096 |
1.104 |
-0.008 |
0.993 |
|
6.28 |
25.97 |
-19.69 |
0.242 |
|
|
|
|
|
| 2 |
A |
A |
|
2938 |
3001 |
-62.7 |
0.979 |
|
1.094 |
1.100 |
-0.006 |
0.994 |
|
34.44 |
6.28 |
28.16 |
5.484 |
|
|
|
|
|
| 3 |
A |
A |
|
2885 |
2996 |
-111.4 |
0.963 |
|
1.067 |
1.100 |
-0.033 |
0.970 |
|
29.92 |
15.94 |
13.98 |
1.877 |
|
|
|
|
|
| 4 |
A |
A |
|
2884 |
2992 |
-107.8 |
0.964 |
|
1.078 |
1.100 |
-0.022 |
0.980 |
|
1.28 |
11.48 |
-10.20 |
0.112 |
|
|
|
|
|
| 5 |
A |
A |
|
1834 |
2937 |
-1102.9 |
0.625 |
|
12.273 |
1.061 |
11.212 |
11.567 |
|
301.60 |
27.33 |
274.27 |
11.037 |
|
|
|
|
|
| 6 |
A |
A |
|
1491 |
2934 |
-1443.7 |
0.508 |
|
1.111 |
1.066 |
0.045 |
1.042 |
|
0.46 |
19.51 |
-19.04 |
0.024 |
|
|
|
|
|
| 7 |
A |
A |
|
1439 |
2926 |
-1486.6 |
0.492 |
|
1.090 |
1.067 |
0.023 |
1.021 |
|
0.08 |
4.82 |
-4.74 |
0.016 |
|
|
|
|
|
| 8 |
A |
A |
|
1335 |
2925 |
-1590.1 |
0.456 |
|
1.415 |
1.067 |
0.348 |
1.326 |
|
0.51 |
5.60 |
-5.09 |
0.091 |
|
|
|
|
|
| 9 |
A |
A |
|
1303 |
1709 |
-405.7 |
0.763 |
|
1.385 |
12.468 |
-11.082 |
0.111 |
|
0.00 |
138.09 |
-138.09 |
0.000 |
|
|
|
|
|
| 10 |
A |
A |
|
1205 |
1481 |
-275.8 |
0.814 |
|
1.464 |
1.108 |
0.357 |
1.322 |
|
0.33 |
1.25 |
-0.92 |
0.265 |
|
|
|
|
|
| 11 |
A |
A |
|
1166 |
1468 |
-301.9 |
0.794 |
|
1.387 |
1.087 |
0.300 |
1.276 |
|
1.77 |
5.68 |
-3.91 |
0.312 |
|
|
|
|
|
| 12 |
A |
A |
|
996 |
1429 |
-433.7 |
0.697 |
|
1.804 |
1.089 |
0.715 |
1.657 |
|
0.36 |
19.10 |
-18.74 |
0.019 |
|
|
|
|
|
| 13 |
A |
A |
|
952 |
1428 |
-476.1 |
0.667 |
|
1.242 |
1.085 |
0.157 |
1.145 |
|
0.05 |
0.05 |
-0.01 |
0.849 |
|
|
|
|
|
| 14 |
A |
A |
|
860 |
1308 |
-447.7 |
0.658 |
|
2.630 |
1.348 |
1.282 |
1.951 |
|
0.21 |
0.24 |
-0.02 |
0.907 |
|
|
|
|
|
| 15 |
A |
A |
|
795 |
1303 |
-508.4 |
0.610 |
|
2.437 |
1.547 |
0.890 |
1.575 |
|
0.40 |
2.09 |
-1.69 |
0.191 |
|
|
|
|
|
| 16 |
A |
A |
|
696 |
1270 |
-574.6 |
0.548 |
|
1.960 |
1.439 |
0.522 |
1.362 |
|
0.23 |
2.41 |
-2.18 |
0.095 |
|
|
|
|
|
| 17 |
A |
A |
|
548 |
1262 |
-713.8 |
0.434 |
|
3.398 |
1.394 |
2.004 |
2.438 |
|
5.66 |
8.83 |
-3.18 |
0.640 |
|
|
|
|
|
| 18 |
A |
A |
|
221 |
1214 |
-992.6 |
0.182 |
|
1.593 |
1.467 |
0.126 |
1.086 |
|
0.04 |
3.44 |
-3.40 |
0.011 |
|
|
|
|
|
| 19 |
B |
A |
|
2953 |
1189 |
1764.1 |
2.484 |
|
1.100 |
1.493 |
-0.393 |
0.737 |
|
43.10 |
0.01 |
43.09 |
3265.038 |
|
|
|
|
|
| 20 |
B |
A |
|
2942 |
1141 |
1800.3 |
2.577 |
|
1.099 |
1.545 |
-0.446 |
0.712 |
|
46.09 |
0.06 |
46.03 |
789.147 |
|
|
|
|
|
| 21 |
B |
A |
|
2889 |
1136 |
1753.2 |
2.544 |
|
1.063 |
3.573 |
-2.510 |
0.297 |
|
52.15 |
65.25 |
-13.10 |
0.799 |
|
|
|
|
|
| 22 |
B |
A |
|
2883 |
1126 |
1756.9 |
2.561 |
|
1.073 |
1.515 |
-0.443 |
0.708 |
|
12.83 |
3.02 |
9.81 |
4.242 |
|
|
|
|
|
| 23 |
B |
A |
|
1474 |
1012 |
462.2 |
1.457 |
|
1.093 |
1.673 |
-0.579 |
0.654 |
|
3.56 |
0.80 |
2.76 |
4.448 |
|
|
|
|
|
| 24 |
B |
A |
|
1440 |
946 |
494.2 |
1.522 |
|
1.095 |
1.773 |
-0.678 |
0.618 |
|
16.18 |
11.11 |
5.07 |
1.456 |
|
|
|
|
|
| 25 |
B |
A |
|
1332 |
936 |
395.5 |
1.422 |
|
1.493 |
1.227 |
0.267 |
1.217 |
|
3.32 |
0.30 |
3.02 |
11.190 |
|
|
|
|
|
| 26 |
B |
A |
|
1297 |
898 |
398.7 |
1.444 |
|
1.528 |
1.383 |
0.145 |
1.105 |
|
8.87 |
0.73 |
8.14 |
12.096 |
|
|
|
|
|
| 27 |
B |
A |
|
1239 |
882 |
357.3 |
1.405 |
|
1.299 |
2.612 |
-1.313 |
0.497 |
|
0.32 |
0.42 |
-0.11 |
0.744 |
|
|
|
|
|
| 28 |
B |
A |
|
1159 |
827 |
332.6 |
1.402 |
|
1.701 |
1.911 |
-0.210 |
0.890 |
|
15.17 |
9.37 |
5.80 |
1.619 |
|
|
|
|
|
| 29 |
B |
A |
|
1152 |
797 |
355.6 |
1.446 |
|
3.159 |
2.344 |
0.814 |
1.347 |
|
56.99 |
0.36 |
56.63 |
158.835 |
|
|
|
|
|
| 30 |
B |
A |
|
935 |
696 |
239.0 |
1.343 |
|
1.691 |
2.000 |
-0.309 |
0.846 |
|
9.71 |
1.59 |
8.12 |
6.106 |
|
|
|
|
|
| 31 |
B |
A |
|
905 |
562 |
342.7 |
1.610 |
|
1.451 |
2.143 |
-0.691 |
0.677 |
|
1.63 |
2.26 |
-0.63 |
0.723 |
|
|
|
|
|
| 32 |
B |
A |
|
825 |
543 |
281.7 |
1.519 |
|
1.948 |
3.329 |
-1.381 |
0.585 |
|
5.99 |
3.85 |
2.14 |
1.557 |
|
|
|
|
|
| 33 |
B |
A |
|
565 |
448 |
116.8 |
1.260 |
|
2.133 |
2.662 |
-0.530 |
0.801 |
|
3.04 |
3.87 |
-0.83 |
0.787 |
|
|
|
|
|
| 34 |
B |
A |
|
458 |
430 |
28.4 |
1.066 |
|
2.699 |
2.741 |
-0.042 |
0.985 |
|
8.23 |
4.85 |
3.37 |
1.694 |
|
|
|
|
|
| 35 |
B |
A |
|
438 |
236 |
201.9 |
1.854 |
|
2.659 |
1.589 |
1.069 |
1.673 |
|
8.34 |
0.06 |
8.28 |
131.335 |
|
|
|
|
|
| 36 |
B |
A |
|
91 |
91 |
0.4 |
1.004 |
|
2.469 |
2.508 |
-0.039 |
0.984 |
|
6.14 |
4.57 |
1.57 |
1.343 |
|
|
|
|
|
| scaled by |
|
|
0.8985 |
0.943 |
19 08 20 15 07
See section III.C.1 List or set vibrational scaling factors
to change the scale factors used here.
See section III.C.2
Calculate a vibrational scaling factor for a given set of molecules
to determine the least squares best scaling factor.