Compare vibrational frequencies for two calculations
for C6F6 (hexafluorobenzene)
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 |
A1g |
A1g |
|
1507 |
1460 |
46.9 |
1.032 |
|
12.833 |
12.807 |
0.026 |
1.002 |
|
0.00 |
0.00 |
0.00 |
|
|
|
|
|
|
2 |
A1g |
A1g |
|
550 |
534 |
15.3 |
1.029 |
|
17.228 |
17.274 |
-0.047 |
0.997 |
|
0.00 |
0.00 |
0.00 |
|
|
|
|
|
|
3 |
A2g |
A2g |
|
769 |
731 |
38.6 |
1.053 |
|
12.663 |
12.657 |
0.006 |
1.000 |
|
0.00 |
0.00 |
0.00 |
|
|
|
|
|
|
4 |
A2u |
A2u |
|
219 |
201 |
18.5 |
1.092 |
|
13.996 |
13.996 |
0.000 |
1.000 |
|
12.17 |
6.09 |
6.08 |
1.999 |
|
|
|
|
|
5 |
B1u |
B1u |
|
1336 |
1283 |
52.4 |
1.041 |
|
12.759 |
12.847 |
-0.088 |
0.993 |
|
0.00 |
0.00 |
0.00 |
|
|
|
|
|
|
6 |
B1u |
B1u |
|
575 |
564 |
11.0 |
1.019 |
|
17.364 |
17.204 |
0.160 |
1.009 |
|
0.00 |
0.00 |
0.00 |
|
|
|
|
|
|
7 |
B2g |
B2g |
|
606 |
195 |
410.8 |
3.103 |
|
12.086 |
18.576 |
-6.491 |
0.651 |
|
0.00 |
0.00 |
0.00 |
|
|
|
|
|
|
8 |
B2g |
B2g |
|
182 |
222i |
404.0 |
-0.821 |
|
18.788 |
12.175 |
6.613 |
1.543 |
|
0.00 |
0.00 |
0.00 |
|
|
|
|
|
|
9 |
B2u |
B2u |
|
1084 |
1365 |
-281.5 |
0.794 |
|
12.004 |
12.001 |
0.003 |
1.000 |
|
0.00 |
0.00 |
0.00 |
|
|
|
|
|
|
10 |
B2u |
B2u |
|
264 |
249 |
14.5 |
1.058 |
|
18.989 |
18.997 |
-0.008 |
1.000 |
|
0.00 |
0.00 |
0.00 |
|
|
|
|
|
|
11 |
E1g |
E1g |
|
392 |
347 |
44.5 |
1.128 |
|
12.663 |
12.657 |
0.006 |
1.000 |
|
0.00 |
0.00 |
0.00 |
|
|
|
|
|
|
12 |
E1g |
E1g |
|
392 |
347 |
44.5 |
1.128 |
|
12.663 |
12.657 |
0.006 |
1.000 |
|
0.00 |
0.00 |
0.00 |
|
|
|
|
|
|
13 |
E1u |
E1u |
|
1543 |
1495 |
48.6 |
1.032 |
|
12.363 |
12.352 |
0.011 |
1.001 |
|
390.03 |
310.26 |
79.77 |
1.257 |
|
|
|
|
|
14 |
E1u |
E1u |
|
1543 |
1495 |
48.6 |
1.032 |
|
12.363 |
12.352 |
0.011 |
1.001 |
|
390.03 |
310.26 |
79.77 |
1.257 |
|
|
|
|
|
15 |
E1u |
E1u |
|
998 |
966 |
32.6 |
1.034 |
|
14.226 |
14.243 |
-0.017 |
0.999 |
|
276.90 |
209.48 |
67.42 |
1.322 |
|
|
|
|
|
16 |
E1u |
E1u |
|
998 |
966 |
32.6 |
1.034 |
|
14.226 |
14.243 |
-0.017 |
0.999 |
|
276.90 |
209.48 |
67.42 |
1.322 |
|
|
|
|
|
17 |
E1u |
E1u |
|
306 |
292 |
13.5 |
1.046 |
|
17.781 |
17.779 |
0.002 |
1.000 |
|
2.71 |
1.66 |
1.04 |
1.628 |
|
|
|
|
|
18 |
E1u |
E1u |
|
306 |
292 |
13.5 |
1.046 |
|
17.781 |
17.779 |
0.002 |
1.000 |
|
2.71 |
1.66 |
1.04 |
1.628 |
|
|
|
|
|
19 |
E2g |
E2g |
|
1670 |
1618 |
52.0 |
1.032 |
|
12.056 |
12.051 |
0.005 |
1.000 |
|
0.00 |
0.00 |
0.00 |
|
|
|
|
|
|
20 |
E2g |
E2g |
|
1670 |
1618 |
52.0 |
1.032 |
|
12.056 |
12.051 |
0.005 |
1.000 |
|
0.00 |
0.00 |
0.00 |
|
|
|
|
|
|
21 |
E2g |
E2g |
|
1163 |
1127 |
35.8 |
1.032 |
|
13.695 |
13.699 |
-0.005 |
1.000 |
|
0.00 |
0.00 |
0.00 |
|
|
|
|
|
|
22 |
E2g |
E2g |
|
1163 |
1127 |
35.8 |
1.032 |
|
13.695 |
13.699 |
-0.005 |
1.000 |
|
0.00 |
0.00 |
0.00 |
|
|
|
|
|
|
23 |
E2g |
E2g |
|
434 |
419 |
14.5 |
1.035 |
|
16.060 |
16.089 |
-0.029 |
0.998 |
|
0.00 |
0.00 |
0.00 |
|
|
|
|
|
|
24 |
E2g |
E2g |
|
434 |
419 |
14.5 |
1.035 |
|
16.060 |
16.089 |
-0.029 |
0.998 |
|
0.00 |
0.00 |
0.00 |
|
|
|
|
|
|
25 |
E2g |
E2g |
|
258 |
241 |
16.7 |
1.069 |
|
18.622 |
18.585 |
0.036 |
1.002 |
|
0.00 |
0.00 |
0.00 |
|
|
|
|
|
|
26 |
E2g |
E2g |
|
258 |
241 |
16.7 |
1.069 |
|
18.622 |
18.585 |
0.036 |
1.002 |
|
0.00 |
0.00 |
0.00 |
|
|
|
|
|
|
27 |
E2u |
E2u |
|
627 |
533 |
93.2 |
1.175 |
|
12.198 |
12.223 |
-0.025 |
0.998 |
|
0.00 |
0.00 |
0.00 |
|
|
|
|
|
|
28 |
E2u |
E2u |
|
627 |
533 |
93.2 |
1.175 |
|
12.198 |
12.223 |
-0.025 |
0.998 |
|
0.00 |
0.00 |
0.00 |
|
|
|
|
|
|
29 |
E2u |
E2u |
|
137 |
128 |
8.6 |
1.068 |
|
18.524 |
18.466 |
0.057 |
1.003 |
|
0.00 |
0.00 |
0.00 |
|
|
|
|
|
|
30 |
E2u |
E2u |
|
137 |
128 |
8.6 |
1.068 |
|
18.524 |
18.466 |
0.057 |
1.003 |
|
0.00 |
0.00 |
0.00 |
|
|
|
|
|
|
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.