Compare vibrational frequencies for two calculations
for C4H4N (pyrrolide radical)
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 |
A1 |
A1 |
|
3096 |
3126 |
-29.8 |
0.990 |
|
1.108 |
1.107 |
0.001 |
1.001 |
|
3.08 |
0.46 |
2.62 |
6.723 |
|
|
|
|
|
| 2 |
A1 |
A1 |
|
3065 |
3092 |
-26.7 |
0.991 |
|
1.095 |
1.097 |
-0.002 |
0.998 |
|
6.77 |
1.01 |
5.76 |
6.717 |
|
|
|
|
|
| 3 |
A1 |
A1 |
|
1548 |
1523 |
24.9 |
1.016 |
|
4.253 |
3.565 |
0.689 |
1.193 |
|
0.22 |
11.42 |
-11.19 |
0.019 |
|
|
|
|
|
| 4 |
A1 |
A1 |
|
1426 |
1394 |
32.0 |
1.023 |
|
3.013 |
4.843 |
-1.829 |
0.622 |
|
22.98 |
28.80 |
-5.82 |
0.798 |
|
|
|
|
|
| 5 |
A1 |
A1 |
|
1145 |
1204 |
-58.2 |
0.952 |
|
1.916 |
2.415 |
-0.499 |
0.793 |
|
0.29 |
12.40 |
-12.10 |
0.024 |
|
|
|
|
|
| 6 |
A1 |
A1 |
|
1067 |
1067 |
-0.8 |
0.999 |
|
1.380 |
1.759 |
-0.379 |
0.785 |
|
28.78 |
40.46 |
-11.68 |
0.711 |
|
|
|
|
|
| 7 |
A1 |
A1 |
|
985 |
1039 |
-53.8 |
0.948 |
|
2.331 |
1.354 |
0.977 |
1.722 |
|
1.40 |
3.41 |
-2.01 |
0.410 |
|
|
|
|
|
| 8 |
A1 |
A1 |
|
848 |
848 |
-0.3 |
1.000 |
|
5.587 |
4.671 |
0.916 |
1.196 |
|
13.15 |
12.72 |
0.42 |
1.033 |
|
|
|
|
|
| 9 |
A2 |
A2 |
|
940 |
836 |
103.7 |
1.124 |
|
1.331 |
1.522 |
-0.191 |
0.874 |
|
0.00 |
0.00 |
0.00 |
|
|
|
|
|
|
| 10 |
A2 |
A2 |
|
783 |
778 |
4.6 |
1.006 |
|
1.540 |
1.182 |
0.358 |
1.303 |
|
0.00 |
0.00 |
0.00 |
|
|
|
|
|
|
| 11 |
A2 |
A2 |
|
502 |
470 |
31.6 |
1.067 |
|
2.245 |
2.923 |
-0.678 |
0.768 |
|
0.00 |
0.00 |
0.00 |
|
|
|
|
|
|
| 12 |
B1 |
B1 |
|
794 |
833 |
-38.3 |
0.954 |
|
1.589 |
1.770 |
-0.181 |
0.898 |
|
12.78 |
0.09 |
12.69 |
141.669 |
|
|
|
|
|
| 13 |
B1 |
B1 |
|
706 |
670 |
36.6 |
1.055 |
|
1.195 |
1.161 |
0.033 |
1.029 |
|
59.99 |
58.98 |
1.02 |
1.017 |
|
|
|
|
|
| 14 |
B1 |
B1 |
|
532 |
537 |
-4.6 |
0.991 |
|
2.436 |
2.221 |
0.215 |
1.097 |
|
20.22 |
31.03 |
-10.81 |
0.652 |
|
|
|
|
|
| 15 |
B2 |
B2 |
|
3076 |
55404 |
-52328.2 |
0.056 |
|
1.090 |
12.187 |
-11.097 |
0.089 |
|
25.25 |
0.00 |
25.25 |
|
|
|
|
|
|
| 16 |
B2 |
B2 |
|
3061 |
3105 |
-44.5 |
0.986 |
|
1.089 |
1.086 |
0.003 |
1.003 |
|
23.81 |
56.30 |
-32.48 |
0.423 |
|
|
|
|
|
| 17 |
B2 |
B2 |
|
1316 |
3085 |
-1768.7 |
0.427 |
|
1.735 |
1.088 |
0.646 |
1.594 |
|
68.88 |
77.77 |
-8.88 |
0.886 |
|
|
|
|
|
| 18 |
B2 |
B2 |
|
1262 |
1270 |
-7.7 |
0.994 |
|
1.197 |
1.782 |
-0.586 |
0.671 |
|
21.57 |
104.15 |
-82.58 |
0.207 |
|
|
|
|
|
| 19 |
B2 |
B2 |
|
1004 |
1251 |
-247.1 |
0.803 |
|
2.839 |
1.216 |
1.624 |
2.336 |
|
0.68 |
43.04 |
-42.36 |
0.016 |
|
|
|
|
|
| 20 |
B2 |
B2 |
|
870 |
987 |
-117.6 |
0.881 |
|
3.437 |
2.209 |
1.229 |
1.556 |
|
0.72 |
2.80 |
-2.08 |
0.256 |
|
|
|
|
|
| 21 |
B2 |
B2 |
|
877i |
847 |
-1724.8 |
-1.035 |
|
10.779 |
4.457 |
6.322 |
2.418 |
|
802.90 |
7.00 |
795.90 |
114.716 |
|
|
|
|
|
| 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.