Compare vibrational frequencies for two calculations
for C3H5Cl3 (Propane, 1,2,3-trichloro-)
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' |
|
3033 |
3049 |
-16.6 |
0.995 |
|
1.110 |
1.110 |
0.000 |
1.000 |
|
4.34 |
2.49 |
1.86 |
1.746 |
|
|
|
|
|
2 |
A' |
A' |
|
3001 |
3003 |
-2.7 |
0.999 |
|
1.088 |
1.086 |
0.002 |
1.002 |
|
3.51 |
2.62 |
0.89 |
1.339 |
|
|
|
|
|
3 |
A' |
A' |
|
2967 |
2978 |
-10.5 |
0.996 |
|
1.061 |
1.061 |
0.001 |
1.001 |
|
19.23 |
12.02 |
7.21 |
1.599 |
|
|
|
|
|
4 |
A' |
A' |
|
1476 |
1461 |
15.0 |
1.010 |
|
1.097 |
1.089 |
0.008 |
1.007 |
|
4.55 |
4.95 |
-0.40 |
0.918 |
|
|
|
|
|
5 |
A' |
A' |
|
1349 |
1335 |
14.5 |
1.011 |
|
1.242 |
1.256 |
-0.013 |
0.989 |
|
26.95 |
19.70 |
7.25 |
1.368 |
|
|
|
|
|
6 |
A' |
A' |
|
1262 |
1253 |
9.4 |
1.007 |
|
1.146 |
1.151 |
-0.005 |
0.995 |
|
1.27 |
0.85 |
0.43 |
1.502 |
|
|
|
|
|
7 |
A' |
A' |
|
1216 |
1206 |
10.1 |
1.008 |
|
1.122 |
1.134 |
-0.012 |
0.990 |
|
39.06 |
24.46 |
14.61 |
1.597 |
|
|
|
|
|
8 |
A' |
A' |
|
1033 |
1038 |
-5.1 |
0.995 |
|
1.868 |
1.933 |
-0.065 |
0.966 |
|
2.18 |
2.08 |
0.10 |
1.049 |
|
|
|
|
|
9 |
A' |
A' |
|
843 |
857 |
-14.1 |
0.984 |
|
2.729 |
2.655 |
0.074 |
1.028 |
|
14.77 |
11.72 |
3.05 |
1.260 |
|
|
|
|
|
10 |
A' |
A' |
|
796 |
816 |
-20.4 |
0.975 |
|
4.699 |
4.664 |
0.035 |
1.008 |
|
2.01 |
1.12 |
0.89 |
1.797 |
|
|
|
|
|
11 |
A' |
A' |
|
694 |
728 |
-34.6 |
0.953 |
|
7.931 |
7.602 |
0.330 |
1.043 |
|
161.17 |
88.11 |
73.05 |
1.829 |
|
|
|
|
|
12 |
A' |
A' |
|
379 |
382 |
-3.8 |
0.990 |
|
2.088 |
2.028 |
0.060 |
1.029 |
|
0.54 |
0.15 |
0.39 |
3.567 |
|
|
|
|
|
13 |
A' |
A' |
|
326 |
333 |
-6.9 |
0.979 |
|
17.568 |
17.943 |
-0.375 |
0.979 |
|
0.66 |
0.30 |
0.35 |
2.154 |
|
|
|
|
|
14 |
A' |
A' |
|
160 |
163 |
-2.3 |
0.986 |
|
5.849 |
5.707 |
0.142 |
1.025 |
|
8.07 |
6.66 |
1.41 |
1.212 |
|
|
|
|
|
15 |
A' |
A' |
|
104 |
113 |
-9.9 |
0.913 |
|
9.305 |
9.645 |
-0.341 |
0.965 |
|
3.46 |
2.55 |
0.91 |
1.358 |
|
|
|
|
|
16 |
A" |
A" |
|
3030 |
3046 |
-16.9 |
0.994 |
|
1.110 |
1.110 |
-0.000 |
1.000 |
|
0.99 |
0.48 |
0.51 |
2.067 |
|
|
|
|
|
17 |
A" |
A" |
|
2965 |
2978 |
-13.4 |
0.996 |
|
1.061 |
1.059 |
0.002 |
1.001 |
|
0.06 |
0.04 |
0.03 |
1.805 |
|
|
|
|
|
18 |
A" |
A" |
|
1459 |
1444 |
14.7 |
1.010 |
|
1.091 |
1.083 |
0.008 |
1.008 |
|
7.78 |
9.62 |
-1.84 |
0.809 |
|
|
|
|
|
19 |
A" |
A" |
|
1377 |
1351 |
25.2 |
1.019 |
|
1.416 |
1.438 |
-0.022 |
0.985 |
|
0.76 |
0.10 |
0.67 |
8.013 |
|
|
|
|
|
20 |
A" |
A" |
|
1298 |
1286 |
12.2 |
1.010 |
|
1.146 |
1.154 |
-0.007 |
0.994 |
|
6.18 |
0.98 |
5.20 |
6.285 |
|
|
|
|
|
21 |
A" |
A" |
|
1153 |
1143 |
9.4 |
1.008 |
|
1.043 |
1.050 |
-0.006 |
0.994 |
|
0.88 |
0.59 |
0.29 |
1.484 |
|
|
|
|
|
22 |
A" |
A" |
|
1077 |
1099 |
-21.5 |
0.980 |
|
2.969 |
2.953 |
0.017 |
1.006 |
|
0.00 |
0.06 |
-0.06 |
0.005 |
|
|
|
|
|
23 |
A" |
A" |
|
850 |
849 |
0.9 |
1.001 |
|
1.337 |
1.337 |
0.000 |
1.000 |
|
4.12 |
5.11 |
-0.99 |
0.806 |
|
|
|
|
|
24 |
A" |
A" |
|
730 |
761 |
-31.0 |
0.959 |
|
6.209 |
5.831 |
0.378 |
1.065 |
|
17.44 |
9.81 |
7.63 |
1.778 |
|
|
|
|
|
25 |
A" |
A" |
|
253 |
247 |
6.6 |
1.027 |
|
5.211 |
5.994 |
-0.783 |
0.869 |
|
13.66 |
9.47 |
4.19 |
1.442 |
|
|
|
|
|
26 |
A" |
A" |
|
242 |
243 |
-0.8 |
0.997 |
|
17.446 |
12.713 |
4.734 |
1.372 |
|
0.04 |
1.95 |
-1.91 |
0.020 |
|
|
|
|
|
27 |
A" |
A" |
|
16 |
28 |
-12.5 |
0.557 |
|
2.702 |
2.685 |
0.017 |
1.006 |
|
1.76 |
1.18 |
0.58 |
1.488 |
|
|
|
|
|
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.