Compare vibrational frequencies for two calculations
for C6H4F2 (1,4-difluorobenzene)
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 |
Ag |
Ag |
|
3065 |
3084 |
-18.5 |
0.994 |
|
1.097 |
1.097 |
-0.000 |
1.000 |
|
0.00 |
0.00 |
0.00 |
|
|
257.48 |
246.43 |
11.06 |
1.045 |
2 |
Ag |
Ag |
|
1643 |
1596 |
47.5 |
1.030 |
|
6.039 |
6.555 |
-0.516 |
0.921 |
|
0.00 |
0.00 |
0.00 |
|
|
|
6.95 |
|
|
3 |
Ag |
Ag |
|
1262 |
1239 |
23.0 |
1.019 |
|
10.646 |
10.336 |
0.311 |
1.030 |
|
0.00 |
0.00 |
0.00 |
|
|
17.72 |
13.81 |
3.91 |
1.283 |
4 |
Ag |
Ag |
|
1132 |
1121 |
11.2 |
1.010 |
|
1.123 |
1.110 |
0.013 |
1.012 |
|
0.00 |
0.00 |
0.00 |
|
|
|
8.85 |
|
|
5 |
Ag |
Ag |
|
841 |
828 |
12.6 |
1.015 |
|
6.629 |
6.634 |
-0.005 |
0.999 |
|
0.00 |
0.00 |
0.00 |
|
|
31.64 |
30.09 |
1.55 |
1.051 |
6 |
Ag |
Ag |
|
439 |
429 |
10.3 |
1.024 |
|
13.345 |
13.299 |
0.046 |
1.003 |
|
0.00 |
0.00 |
0.00 |
|
|
|
4.46 |
|
|
7 |
Au |
Au |
|
973 |
831 |
141.5 |
1.170 |
|
1.328 |
1.240 |
0.088 |
1.071 |
|
0.00 |
0.00 |
0.00 |
|
|
0.00 |
0.00 |
0.00 |
|
8 |
Au |
Au |
|
428 |
393 |
35.1 |
1.089 |
|
3.099 |
3.712 |
-0.613 |
0.835 |
|
0.00 |
0.00 |
0.00 |
|
|
|
0.00 |
|
|
9 |
B1g |
B1g |
|
827 |
751 |
76.1 |
1.101 |
|
1.243 |
1.243 |
0.000 |
1.000 |
|
0.00 |
0.00 |
0.00 |
|
|
2.93 |
5.22 |
-2.29 |
0.562 |
10 |
B1u |
B1u |
|
3051 |
3071 |
-20.4 |
0.993 |
|
1.090 |
1.090 |
0.001 |
1.001 |
|
8.18 |
2.88 |
5.29 |
2.836 |
|
|
0.00 |
|
|
11 |
B1u |
B1u |
|
1527 |
1487 |
40.7 |
1.027 |
|
2.989 |
3.056 |
-0.066 |
0.978 |
|
286.17 |
245.88 |
40.29 |
1.164 |
|
0.00 |
0.00 |
0.00 |
|
12 |
B1u |
B1u |
|
1226 |
1190 |
36.7 |
1.031 |
|
2.819 |
2.659 |
0.160 |
1.060 |
|
189.87 |
144.04 |
45.83 |
1.318 |
|
|
0.00 |
|
|
13 |
B1u |
B1u |
|
998 |
983 |
15.2 |
1.015 |
|
2.404 |
2.497 |
-0.093 |
0.963 |
|
2.33 |
3.89 |
-1.55 |
0.600 |
|
0.00 |
0.00 |
0.00 |
|
14 |
B1u |
B1u |
|
724 |
711 |
12.6 |
1.018 |
|
6.271 |
6.239 |
0.032 |
1.005 |
|
60.55 |
48.46 |
12.09 |
1.250 |
|
|
0.00 |
|
|
15 |
B2g |
B2g |
|
948 |
800 |
147.9 |
1.185 |
|
1.339 |
1.066 |
0.273 |
1.256 |
|
0.00 |
0.00 |
0.00 |
|
|
1.58 |
2.40 |
-0.82 |
0.658 |
16 |
B2g |
B2g |
|
690 |
478 |
211.2 |
1.442 |
|
3.914 |
12.089 |
-8.175 |
0.324 |
|
0.00 |
0.00 |
0.00 |
|
|
|
2.24 |
|
|
17 |
B2g |
B2g |
|
377 |
342 |
34.9 |
1.102 |
|
7.489 |
8.679 |
-1.190 |
0.863 |
|
0.00 |
0.00 |
0.00 |
|
|
4.74 |
2.53 |
2.21 |
1.873 |
18 |
B2u |
B2u |
|
3064 |
3083 |
-19.0 |
0.994 |
|
1.097 |
1.097 |
0.000 |
1.000 |
|
4.71 |
0.11 |
4.59 |
41.564 |
|
|
0.00 |
|
|
19 |
B2u |
B2u |
|
1413 |
1398 |
15.2 |
1.011 |
|
3.251 |
4.949 |
-1.699 |
0.657 |
|
0.15 |
0.68 |
-0.52 |
0.228 |
|
0.00 |
0.00 |
0.00 |
|
20 |
B2u |
B2u |
|
1147 |
1367 |
-220.1 |
0.839 |
|
3.692 |
6.004 |
-2.312 |
0.615 |
|
0.66 |
0.25 |
0.41 |
2.630 |
|
|
0.00 |
|
|
21 |
B2u |
B2u |
|
1052 |
1065 |
-13.1 |
0.988 |
|
1.648 |
1.225 |
0.423 |
1.345 |
|
18.87 |
12.83 |
6.04 |
1.470 |
|
0.00 |
0.00 |
0.00 |
|
22 |
B2u |
B2u |
|
337 |
327 |
9.9 |
1.030 |
|
11.758 |
11.696 |
0.062 |
1.005 |
|
6.00 |
4.87 |
1.13 |
1.232 |
|
|
0.00 |
|
|
23 |
B3g |
B3g |
|
3053 |
3074 |
-21.0 |
0.993 |
|
1.092 |
1.090 |
0.001 |
1.001 |
|
0.00 |
0.00 |
0.00 |
|
|
118.58 |
113.83 |
4.75 |
1.042 |
24 |
B3g |
B3g |
|
1627 |
1589 |
38.5 |
1.024 |
|
7.439 |
8.026 |
-0.587 |
0.927 |
|
0.00 |
0.00 |
0.00 |
|
|
|
5.39 |
|
|
25 |
B3g |
B3g |
|
1279 |
1243 |
35.4 |
1.028 |
|
1.290 |
1.273 |
0.017 |
1.013 |
|
0.00 |
0.00 |
0.00 |
|
|
1.12 |
2.11 |
-0.99 |
0.531 |
26 |
B3g |
B3g |
|
628 |
611 |
17.0 |
1.028 |
|
7.209 |
7.229 |
-0.020 |
0.997 |
|
0.00 |
0.00 |
0.00 |
|
|
|
7.17 |
|
|
27 |
B3g |
B3g |
|
435 |
417 |
18.2 |
1.044 |
|
4.820 |
4.834 |
-0.014 |
0.997 |
|
0.00 |
0.00 |
0.00 |
|
|
0.03 |
0.12 |
-0.09 |
0.271 |
28 |
B3u |
B3u |
|
856 |
764 |
91.9 |
1.120 |
|
1.635 |
1.544 |
0.091 |
1.059 |
|
109.96 |
96.44 |
13.51 |
1.140 |
|
|
0.00 |
|
|
29 |
B3u |
B3u |
|
516 |
472 |
43.4 |
1.092 |
|
2.450 |
2.684 |
-0.235 |
0.913 |
|
8.63 |
8.17 |
0.46 |
1.057 |
|
0.00 |
0.00 |
0.00 |
|
30 |
B3u |
B3u |
|
162 |
151 |
10.3 |
1.068 |
|
11.577 |
11.610 |
-0.033 |
0.997 |
|
2.59 |
1.60 |
0.99 |
1.615 |
|
|
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.