Compare vibrational frequencies for two calculations
for HCCO (ketenyl 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 |
Σ |
Σ |
|
3280 |
3351 |
-71.8 |
0.979 |
|
1.123 |
1.127 |
-0.004 |
0.996 |
|
107.09 |
211.02 |
-103.92 |
0.508 |
|
57.76 |
45.22 |
12.54 |
1.277 |
2 |
A' |
Σ |
|
1880 |
2356 |
-476.3 |
0.798 |
|
9.103 |
10.148 |
-1.045 |
0.897 |
|
89.18 |
1420.85 |
-1331.67 |
0.063 |
|
|
0.71 |
|
|
3 |
Σ |
Σ |
|
1255 |
1350 |
-94.5 |
0.930 |
|
8.088 |
7.242 |
0.846 |
1.117 |
|
15.89 |
31.64 |
-15.75 |
0.502 |
|
73.34 |
1.76 |
71.58 |
41.748 |
4 |
A' |
Π |
|
556 |
577 |
-21.0 |
0.964 |
|
4.006 |
4.357 |
-0.351 |
0.919 |
|
2.10 |
1.77 |
0.33 |
1.185 |
|
|
2.59 |
|
|
5 |
Π |
Π |
|
496 |
557 |
-60.8 |
0.891 |
|
7.691 |
8.590 |
-0.899 |
0.895 |
|
10.45 |
17.76 |
-7.32 |
0.588 |
|
0.13 |
5.64 |
-5.51 |
0.024 |
6 |
A" |
Π |
|
481 |
358 |
123.4 |
1.345 |
|
3.649 |
1.213 |
2.436 |
3.008 |
|
9.33 |
35.44 |
-26.11 |
0.263 |
|
|
0.10 |
|
|
7 |
Π |
Π |
|
81 |
499i |
580.2 |
-0.163 |
|
1.447 |
1.406 |
0.041 |
1.029 |
|
168.79 |
181.25 |
-12.47 |
0.931 |
|
4.37 |
6.20 |
-1.83 |
0.704 |
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.