Compare vibrational frequencies for two calculations
for CH2CHO (Vinyloxy 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' |
|
3101 |
3181 |
-80.0 |
0.975 |
|
1.121 |
1.122 |
-0.001 |
0.999 |
|
5.87 |
1.44 |
4.42 |
4.061 |
|
|
|
|
|
2 |
A' |
A' |
|
3004 |
3059 |
-54.9 |
0.982 |
|
1.054 |
1.051 |
0.003 |
1.003 |
|
4.89 |
2.11 |
2.78 |
2.315 |
|
|
|
|
|
3 |
A' |
A' |
|
2919 |
2818 |
101.6 |
1.036 |
|
1.086 |
1.089 |
-0.003 |
0.997 |
|
66.89 |
116.61 |
-49.72 |
0.574 |
|
|
|
|
|
4 |
A' |
A' |
|
1450 |
1825 |
-374.4 |
0.795 |
|
1.277 |
10.207 |
-8.929 |
0.125 |
|
10.39 |
305.54 |
-295.15 |
0.034 |
|
|
|
|
|
5 |
A' |
A' |
|
1400 |
1424 |
-23.8 |
0.983 |
|
1.259 |
1.218 |
0.041 |
1.034 |
|
6.86 |
13.90 |
-7.04 |
0.493 |
|
|
|
|
|
6 |
A' |
A' |
|
1272 |
1386 |
-114.2 |
0.918 |
|
4.091 |
1.144 |
2.947 |
3.576 |
|
15.01 |
7.31 |
7.70 |
2.054 |
|
|
|
|
|
7 |
A' |
A' |
|
1096 |
1094 |
2.0 |
1.002 |
|
3.096 |
2.475 |
0.620 |
1.251 |
|
16.12 |
57.76 |
-41.65 |
0.279 |
|
|
|
|
|
8 |
A' |
A' |
|
953 |
911 |
42.3 |
1.046 |
|
1.789 |
2.023 |
-0.234 |
0.884 |
|
3.00 |
9.79 |
-6.79 |
0.307 |
|
|
|
|
|
9 |
A' |
A' |
|
485 |
482 |
3.7 |
1.008 |
|
2.452 |
2.386 |
0.066 |
1.028 |
|
15.02 |
15.59 |
-0.56 |
0.964 |
|
|
|
|
|
10 |
A" |
A" |
|
915 |
1016 |
-100.9 |
0.901 |
|
1.496 |
1.670 |
-0.174 |
0.896 |
|
0.06 |
5.85 |
-5.78 |
0.011 |
|
|
|
|
|
11 |
A" |
A" |
|
709 |
634 |
75.0 |
1.118 |
|
1.259 |
1.243 |
0.016 |
1.013 |
|
47.17 |
46.14 |
1.03 |
1.022 |
|
|
|
|
|
12 |
A" |
A" |
|
477 |
350 |
127.7 |
1.365 |
|
1.212 |
1.151 |
0.060 |
1.053 |
|
0.84 |
1.16 |
-0.32 |
0.722 |
|
|
|
|
|
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.