Compare vibrational frequencies for two calculations
for C3H7+ (cyclopropane, protonated)
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' |
|
3020 |
3051 |
-30.7 |
0.990 |
|
1.067 |
1.060 |
0.007 |
1.007 |
|
0.77 |
10.98 |
-10.22 |
0.070 |
|
|
|
|
|
2 |
A' |
A' |
|
3014 |
3038 |
-23.1 |
0.992 |
|
1.052 |
1.057 |
-0.006 |
0.995 |
|
14.80 |
14.90 |
-0.10 |
0.993 |
|
|
|
|
|
3 |
A' |
A' |
|
2990 |
3022 |
-31.4 |
0.990 |
|
1.074 |
1.064 |
0.010 |
1.010 |
|
10.82 |
17.72 |
-6.90 |
0.610 |
|
|
|
|
|
4 |
A' |
A' |
|
2887 |
2884 |
2.9 |
1.001 |
|
1.049 |
1.056 |
-0.007 |
0.993 |
|
19.44 |
58.73 |
-39.29 |
0.331 |
|
|
|
|
|
5 |
A' |
A' |
|
1554 |
1530 |
24.2 |
1.016 |
|
1.641 |
1.619 |
0.022 |
1.014 |
|
6.55 |
1.23 |
5.31 |
5.308 |
|
|
|
|
|
6 |
A' |
A' |
|
1454 |
1447 |
7.4 |
1.005 |
|
1.110 |
1.114 |
-0.004 |
0.996 |
|
16.58 |
19.10 |
-2.51 |
0.868 |
|
|
|
|
|
7 |
A' |
A' |
|
1426 |
1416 |
9.1 |
1.006 |
|
1.066 |
1.069 |
-0.003 |
0.997 |
|
9.71 |
9.24 |
0.47 |
1.051 |
|
|
|
|
|
8 |
A' |
A' |
|
1331 |
1313 |
18.5 |
1.014 |
|
1.176 |
1.352 |
-0.177 |
0.869 |
|
2.37 |
10.94 |
-8.57 |
0.217 |
|
|
|
|
|
9 |
A' |
A' |
|
1294 |
1293 |
1.1 |
1.001 |
|
1.589 |
1.380 |
0.209 |
1.152 |
|
16.91 |
7.55 |
9.36 |
2.239 |
|
|
|
|
|
10 |
A' |
A' |
|
1178 |
1140 |
37.9 |
1.033 |
|
1.298 |
1.290 |
0.008 |
1.007 |
|
13.71 |
9.82 |
3.90 |
1.397 |
|
|
|
|
|
11 |
A' |
A' |
|
1143 |
1129 |
14.4 |
1.013 |
|
1.199 |
1.150 |
0.049 |
1.042 |
|
13.34 |
19.48 |
-6.14 |
0.685 |
|
|
|
|
|
12 |
A' |
A' |
|
861 |
850 |
11.0 |
1.013 |
|
1.195 |
1.295 |
-0.101 |
0.922 |
|
37.20 |
28.72 |
8.48 |
1.295 |
|
|
|
|
|
13 |
A' |
A' |
|
463 |
515 |
-52.2 |
0.899 |
|
3.936 |
3.753 |
0.184 |
1.049 |
|
13.52 |
23.82 |
-10.29 |
0.568 |
|
|
|
|
|
14 |
A' |
A' |
|
220 |
387 |
-166.9 |
0.569 |
|
5.478 |
5.062 |
0.416 |
1.082 |
|
94.73 |
50.44 |
44.29 |
1.878 |
|
|
|
|
|
15 |
A" |
A" |
|
3122 |
3157 |
-35.2 |
0.989 |
|
1.122 |
1.122 |
0.000 |
1.000 |
|
30.87 |
39.42 |
-8.55 |
0.783 |
|
|
|
|
|
16 |
A" |
A" |
|
3105 |
3139 |
-34.4 |
0.989 |
|
1.126 |
1.127 |
-0.000 |
1.000 |
|
0.94 |
1.39 |
-0.46 |
0.671 |
|
|
|
|
|
17 |
A" |
A" |
|
3074 |
3122 |
-48.2 |
0.985 |
|
1.118 |
1.118 |
-0.000 |
1.000 |
|
9.11 |
19.63 |
-10.52 |
0.464 |
|
|
|
|
|
18 |
A" |
A" |
|
1427 |
1405 |
22.5 |
1.016 |
|
1.043 |
1.042 |
0.000 |
1.000 |
|
18.97 |
25.10 |
-6.13 |
0.756 |
|
|
|
|
|
19 |
A" |
A" |
|
1214 |
1197 |
16.3 |
1.014 |
|
1.415 |
1.396 |
0.019 |
1.014 |
|
0.19 |
0.67 |
-0.48 |
0.286 |
|
|
|
|
|
20 |
A" |
A" |
|
1056 |
1070 |
-14.2 |
0.987 |
|
1.045 |
1.070 |
-0.024 |
0.977 |
|
0.69 |
0.00 |
0.69 |
458.867 |
|
|
|
|
|
21 |
A" |
A" |
|
1010 |
1018 |
-8.1 |
0.992 |
|
1.270 |
1.267 |
0.003 |
1.002 |
|
1.56 |
3.10 |
-1.54 |
0.504 |
|
|
|
|
|
22 |
A" |
A" |
|
838 |
863 |
-24.7 |
0.971 |
|
1.047 |
1.042 |
0.005 |
1.005 |
|
1.76 |
3.03 |
-1.27 |
0.580 |
|
|
|
|
|
23 |
A" |
A" |
|
763 |
792 |
-29.1 |
0.963 |
|
1.008 |
1.011 |
-0.003 |
0.997 |
|
0.08 |
0.71 |
-0.63 |
0.117 |
|
|
|
|
|
24 |
A" |
A" |
|
95 |
128 |
-32.4 |
0.746 |
|
1.081 |
1.086 |
-0.005 |
0.996 |
|
1.53 |
4.59 |
-3.05 |
0.334 |
|
|
|
|
|
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.