Compare vibrational frequencies for two calculations
for CH3COCH2 (Acetonyl 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 |
A' |
A' |
|
3100 |
3175 |
-75.3 |
0.976 |
|
1.121 |
1.121 |
-0.001 |
0.999 |
|
5.32 |
2.57 |
2.75 |
2.071 |
|
|
|
|
|
2 |
A' |
A' |
|
3001 |
3065 |
-63.9 |
0.979 |
|
1.053 |
1.104 |
-0.051 |
0.954 |
|
7.20 |
4.64 |
2.56 |
1.551 |
|
|
|
|
|
3 |
A' |
A' |
|
2979 |
3054 |
-74.5 |
0.976 |
|
1.102 |
1.051 |
0.051 |
1.048 |
|
11.09 |
0.70 |
10.39 |
15.819 |
|
|
|
|
|
4 |
A' |
A' |
|
2883 |
2935 |
-51.6 |
0.982 |
|
1.039 |
1.037 |
0.002 |
1.002 |
|
11.26 |
0.26 |
11.00 |
43.349 |
|
|
|
|
|
5 |
A' |
A' |
|
1462 |
1985 |
-522.6 |
0.737 |
|
1.855 |
11.995 |
-10.140 |
0.155 |
|
35.82 |
775.10 |
-739.28 |
0.046 |
|
|
|
|
|
6 |
A' |
A' |
|
1457 |
1442 |
15.9 |
1.011 |
|
1.058 |
1.054 |
0.004 |
1.004 |
|
8.17 |
11.95 |
-3.78 |
0.684 |
|
|
|
|
|
7 |
A' |
A' |
|
1402 |
1417 |
-15.3 |
0.989 |
|
1.415 |
1.226 |
0.190 |
1.155 |
|
15.61 |
31.04 |
-15.43 |
0.503 |
|
|
|
|
|
8 |
A' |
A' |
|
1383 |
1360 |
23.3 |
1.017 |
|
2.053 |
1.370 |
0.682 |
1.498 |
|
2.69 |
47.00 |
-44.32 |
0.057 |
|
|
|
|
|
9 |
A' |
A' |
|
1217 |
1222 |
-5.3 |
0.996 |
|
2.881 |
2.683 |
0.198 |
1.074 |
|
55.22 |
102.87 |
-47.65 |
0.537 |
|
|
|
|
|
10 |
A' |
A' |
|
1033 |
1039 |
-5.8 |
0.994 |
|
1.787 |
1.602 |
0.185 |
1.115 |
|
1.95 |
7.03 |
-5.08 |
0.277 |
|
|
|
|
|
11 |
A' |
A' |
|
907 |
866 |
41.2 |
1.048 |
|
1.607 |
1.593 |
0.014 |
1.009 |
|
12.47 |
14.48 |
-2.01 |
0.861 |
|
|
|
|
|
12 |
A' |
A' |
|
796 |
783 |
12.3 |
1.016 |
|
3.258 |
3.440 |
-0.182 |
0.947 |
|
0.11 |
1.00 |
-0.89 |
0.108 |
|
|
|
|
|
13 |
A' |
A' |
|
505 |
507 |
-2.7 |
0.995 |
|
3.595 |
3.435 |
0.160 |
1.047 |
|
18.99 |
16.80 |
2.19 |
1.131 |
|
|
|
|
|
14 |
A' |
A' |
|
366 |
366 |
0.7 |
1.002 |
|
2.177 |
2.142 |
0.035 |
1.016 |
|
2.48 |
2.04 |
0.43 |
1.213 |
|
|
|
|
|
15 |
A" |
A" |
|
2933 |
3014 |
-81.1 |
0.973 |
|
1.102 |
1.101 |
0.001 |
1.001 |
|
24.16 |
5.08 |
19.08 |
4.757 |
|
|
|
|
|
16 |
A" |
A" |
|
1460 |
1448 |
11.9 |
1.008 |
|
1.047 |
1.050 |
-0.003 |
0.997 |
|
7.05 |
10.63 |
-3.58 |
0.663 |
|
|
|
|
|
17 |
A" |
A" |
|
1017 |
1011 |
6.2 |
1.006 |
|
1.562 |
1.837 |
-0.274 |
0.851 |
|
2.84 |
10.22 |
-7.38 |
0.278 |
|
|
|
|
|
18 |
A" |
A" |
|
679 |
620 |
58.7 |
1.095 |
|
1.438 |
1.657 |
-0.219 |
0.868 |
|
40.11 |
40.43 |
-0.32 |
0.992 |
|
|
|
|
|
19 |
A" |
A" |
|
489 |
498 |
-8.6 |
0.983 |
|
2.324 |
1.604 |
0.720 |
1.449 |
|
0.09 |
4.27 |
-4.18 |
0.020 |
|
|
|
|
|
20 |
A" |
A" |
|
407 |
252 |
155.1 |
1.617 |
|
1.043 |
1.042 |
0.001 |
1.001 |
|
0.34 |
0.00 |
0.34 |
568.833 |
|
|
|
|
|
21 |
A" |
A" |
|
60 |
97 |
-37.5 |
0.614 |
|
1.069 |
1.074 |
-0.004 |
0.996 |
|
0.06 |
0.00 |
0.06 |
31.944 |
|
|
|
|
|
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.