Compare vibrational frequencies for two calculations
for C2H3 (vinyl)
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' |
|
3081 |
3147 |
-65.8 |
0.979 |
|
1.095 |
1.111 |
-0.017 |
0.985 |
|
3.81 |
1.96 |
1.85 |
1.947 |
|
|
|
|
|
| 2 |
A' |
A' |
|
3032 |
3086 |
-53.9 |
0.983 |
|
1.110 |
1.108 |
0.001 |
1.001 |
|
12.02 |
3.95 |
8.08 |
3.047 |
|
|
|
|
|
| 3 |
A' |
A' |
|
2946 |
2993 |
-46.8 |
0.984 |
|
1.057 |
1.063 |
-0.006 |
0.995 |
|
9.60 |
2.15 |
7.45 |
4.461 |
|
|
|
|
|
| 4 |
A' |
A' |
|
1468 |
1753 |
-284.4 |
0.838 |
|
1.501 |
5.758 |
-4.256 |
0.261 |
|
1.50 |
2.31 |
-0.81 |
0.648 |
|
|
|
|
|
| 5 |
A' |
A' |
|
1265 |
1382 |
-117.2 |
0.915 |
|
2.441 |
1.083 |
1.357 |
2.253 |
|
3.39 |
7.83 |
-4.44 |
0.433 |
|
|
|
|
|
| 6 |
A' |
A' |
|
1075 |
1057 |
18.1 |
1.017 |
|
1.470 |
1.507 |
-0.037 |
0.976 |
|
8.37 |
11.40 |
-3.02 |
0.735 |
|
|
|
|
|
| 7 |
A' |
A' |
|
745 |
726 |
18.4 |
1.025 |
|
1.053 |
1.054 |
-0.001 |
0.999 |
|
12.52 |
21.12 |
-8.60 |
0.593 |
|
|
|
|
|
| 8 |
A" |
A" |
|
861 |
1004 |
-143.1 |
0.857 |
|
1.190 |
1.212 |
-0.022 |
0.982 |
|
70.31 |
87.56 |
-17.25 |
0.803 |
|
|
|
|
|
| 9 |
A" |
A" |
|
795 |
936 |
-141.1 |
0.849 |
|
1.270 |
1.272 |
-0.002 |
0.999 |
|
2.47 |
10.54 |
-8.07 |
0.234 |
|
|
|
|
|
| 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.