Compare vibrational frequencies for two calculations
for Fe(CO)5 (Iron pentacarbonyl)
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 |
|
2198 |
1996 |
202.4 |
1.101 |
|
13.427 |
13.142 |
0.285 |
1.022 |
|
664.23 |
351.82 |
312.41 |
1.888 |
|
|
|
|
|
2 |
A1 |
A1 |
|
2143 |
1800 |
343.6 |
1.191 |
|
13.403 |
13.187 |
0.216 |
1.016 |
|
253.63 |
495.38 |
-241.75 |
0.512 |
|
|
|
|
|
3 |
A1 |
A1 |
|
443 |
741 |
-298.2 |
0.598 |
|
15.895 |
15.536 |
0.358 |
1.023 |
|
119.10 |
98.82 |
20.28 |
1.205 |
|
|
|
|
|
4 |
A1 |
A1 |
|
332 |
595 |
-263.3 |
0.558 |
|
16.088 |
16.627 |
-0.538 |
0.968 |
|
31.94 |
81.33 |
-49.38 |
0.393 |
|
|
|
|
|
5 |
A1 |
A1 |
|
235 |
561 |
-325.3 |
0.420 |
|
14.108 |
14.240 |
-0.132 |
0.991 |
|
42.05 |
146.56 |
-104.50 |
0.287 |
|
|
|
|
|
6 |
A1 |
A1 |
|
89 |
92 |
-2.9 |
0.969 |
|
18.434 |
19.002 |
-0.568 |
0.970 |
|
0.02 |
0.45 |
-0.43 |
0.041 |
|
|
|
|
|
7 |
A2 |
A2 |
|
258 |
461 |
-202.3 |
0.561 |
|
12.744 |
12.666 |
0.079 |
1.006 |
|
0.00 |
0.00 |
0.00 |
|
|
|
|
|
|
8 |
B1 |
B1 |
|
465 |
614 |
-148.5 |
0.758 |
|
12.215 |
12.275 |
-0.060 |
0.995 |
|
0.00 |
0.00 |
0.00 |
|
|
|
|
|
|
9 |
B1 |
B1 |
|
88 |
104 |
-15.8 |
0.847 |
|
15.629 |
15.531 |
0.097 |
1.006 |
|
0.00 |
0.00 |
0.00 |
|
|
|
|
|
|
10 |
B2 |
B2 |
|
2070 |
2033 |
37.4 |
1.018 |
|
13.433 |
13.067 |
0.366 |
1.028 |
|
0.00 |
0.00 |
0.00 |
|
|
|
|
|
|
11 |
B2 |
B2 |
|
354 |
621 |
-267.7 |
0.569 |
|
13.129 |
14.291 |
-1.162 |
0.919 |
|
0.00 |
0.00 |
0.00 |
|
|
|
|
|
|
12 |
B2 |
B2 |
|
178 |
292 |
-114.2 |
0.610 |
|
13.535 |
14.269 |
-0.734 |
0.949 |
|
0.00 |
0.00 |
0.00 |
|
|
|
|
|
|
13 |
B2 |
B2 |
|
53 |
193i |
245.8 |
-0.274 |
|
14.878 |
13.312 |
1.566 |
1.118 |
|
0.00 |
0.00 |
0.00 |
|
|
|
|
|
|
14 |
E |
E |
|
2025 |
2111 |
-85.5 |
0.959 |
|
13.457 |
13.270 |
0.187 |
1.014 |
|
5260.14 |
403.63 |
4856.51 |
13.032 |
|
|
|
|
|
15 |
E |
E |
|
2025 |
2111 |
-85.5 |
0.959 |
|
13.457 |
13.270 |
0.187 |
1.014 |
|
5260.14 |
403.63 |
4856.51 |
13.032 |
|
|
|
|
|
16 |
E |
E |
|
481 |
760 |
-279.6 |
0.632 |
|
15.512 |
17.142 |
-1.630 |
0.905 |
|
13.70 |
866.80 |
-853.10 |
0.016 |
|
|
|
|
|
17 |
E |
E |
|
481 |
760 |
-279.6 |
0.632 |
|
15.512 |
17.142 |
-1.630 |
0.905 |
|
13.70 |
866.80 |
-853.10 |
0.016 |
|
|
|
|
|
18 |
E |
E |
|
427 |
581 |
-153.3 |
0.736 |
|
12.425 |
14.117 |
-1.693 |
0.880 |
|
78.15 |
60.27 |
17.88 |
1.297 |
|
|
|
|
|
19 |
E |
E |
|
427 |
581 |
-153.3 |
0.736 |
|
12.425 |
14.117 |
-1.693 |
0.880 |
|
78.15 |
60.27 |
17.88 |
1.297 |
|
|
|
|
|
20 |
E |
E |
|
335 |
555 |
-220.1 |
0.603 |
|
17.321 |
13.710 |
3.611 |
1.263 |
|
193.54 |
3.89 |
189.65 |
49.786 |
|
|
|
|
|
21 |
E |
E |
|
335 |
555 |
-220.1 |
0.603 |
|
17.321 |
13.710 |
3.611 |
1.263 |
|
193.54 |
3.89 |
189.65 |
49.785 |
|
|
|
|
|
22 |
E |
E |
|
286 |
404 |
-118.5 |
0.707 |
|
12.720 |
12.745 |
-0.025 |
0.998 |
|
1.07 |
0.30 |
0.77 |
3.559 |
|
|
|
|
|
23 |
E |
E |
|
286 |
404 |
-118.5 |
0.707 |
|
12.720 |
12.745 |
-0.025 |
0.998 |
|
1.07 |
0.30 |
0.77 |
3.560 |
|
|
|
|
|
24 |
E |
E |
|
90 |
115 |
-24.9 |
0.783 |
|
17.399 |
16.763 |
0.636 |
1.038 |
|
7.71 |
16.78 |
-9.07 |
0.459 |
|
|
|
|
|
25 |
E |
E |
|
90 |
115 |
-24.9 |
0.783 |
|
17.399 |
16.763 |
0.636 |
1.038 |
|
7.71 |
16.78 |
-9.08 |
0.459 |
|
|
|
|
|
26 |
E |
E |
|
70 |
70 |
0.3 |
1.005 |
|
15.451 |
15.952 |
-0.501 |
0.969 |
|
5.40 |
2.49 |
2.91 |
2.168 |
|
|
|
|
|
27 |
E |
E |
|
70 |
70 |
0.3 |
1.005 |
|
15.451 |
15.952 |
-0.501 |
0.969 |
|
5.40 |
2.49 |
2.91 |
2.168 |
|
|
|
|
|
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.