Compare vibrational frequencies for two calculations
for C4H3ClO (Furan,3-chloro)
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' |
|
3141 |
3157 |
-16.3 |
0.995 |
|
1.103 |
1.103 |
0.000 |
1.000 |
|
0.40 |
0.96 |
-0.56 |
0.417 |
|
|
|
|
|
2 |
A' |
A' |
|
3134 |
3152 |
-18.4 |
0.994 |
|
1.106 |
1.103 |
0.002 |
1.002 |
|
1.67 |
0.79 |
0.88 |
2.124 |
|
|
|
|
|
3 |
A' |
A' |
|
3107 |
3130 |
-22.9 |
0.993 |
|
1.094 |
1.092 |
0.001 |
1.001 |
|
0.45 |
0.87 |
-0.42 |
0.520 |
|
|
|
|
|
4 |
A' |
A' |
|
1601 |
1525 |
76.5 |
1.050 |
|
5.802 |
5.803 |
-0.001 |
1.000 |
|
20.72 |
16.69 |
4.03 |
1.242 |
|
|
|
|
|
5 |
A' |
A' |
|
1522 |
1457 |
64.5 |
1.044 |
|
3.902 |
3.735 |
0.167 |
1.045 |
|
14.94 |
5.84 |
9.10 |
2.560 |
|
|
|
|
|
6 |
A' |
A' |
|
1374 |
1354 |
20.3 |
1.015 |
|
2.972 |
4.083 |
-1.112 |
0.728 |
|
6.05 |
19.84 |
-13.79 |
0.305 |
|
|
|
|
|
7 |
A' |
A' |
|
1236 |
1201 |
34.5 |
1.029 |
|
1.249 |
1.436 |
-0.187 |
0.870 |
|
2.38 |
18.17 |
-15.79 |
0.131 |
|
|
|
|
|
8 |
A' |
A' |
|
1193 |
1192 |
1.3 |
1.001 |
|
3.167 |
3.107 |
0.060 |
1.019 |
|
54.88 |
23.93 |
30.96 |
2.294 |
|
|
|
|
|
9 |
A' |
A' |
|
1172 |
1175 |
-3.2 |
0.997 |
|
4.782 |
2.960 |
1.822 |
1.616 |
|
14.77 |
16.44 |
-1.67 |
0.898 |
|
|
|
|
|
10 |
A' |
A' |
|
1062 |
1058 |
3.9 |
1.004 |
|
1.775 |
1.716 |
0.059 |
1.034 |
|
33.79 |
13.39 |
20.40 |
2.523 |
|
|
|
|
|
11 |
A' |
A' |
|
1023 |
1002 |
21.3 |
1.021 |
|
1.795 |
1.715 |
0.080 |
1.047 |
|
30.41 |
16.19 |
14.22 |
1.878 |
|
|
|
|
|
12 |
A' |
A' |
|
922 |
904 |
17.1 |
1.019 |
|
6.565 |
6.409 |
0.156 |
1.024 |
|
28.96 |
29.28 |
-0.32 |
0.989 |
|
|
|
|
|
13 |
A' |
A' |
|
859 |
831 |
27.4 |
1.033 |
|
5.961 |
6.075 |
-0.114 |
0.981 |
|
34.60 |
23.95 |
10.66 |
1.445 |
|
|
|
|
|
14 |
A' |
A' |
|
463 |
463 |
0.1 |
1.000 |
|
13.159 |
12.837 |
0.322 |
1.025 |
|
2.37 |
1.67 |
0.70 |
1.422 |
|
|
|
|
|
15 |
A' |
A' |
|
286 |
283 |
2.9 |
1.010 |
|
5.539 |
5.589 |
-0.049 |
0.991 |
|
1.20 |
0.63 |
0.57 |
1.900 |
|
|
|
|
|
16 |
A" |
A" |
|
897 |
731 |
166.0 |
1.227 |
|
1.360 |
1.145 |
0.215 |
1.188 |
|
0.02 |
0.47 |
-0.45 |
0.046 |
|
|
|
|
|
17 |
A" |
A" |
|
834 |
698 |
136.2 |
1.195 |
|
1.475 |
1.205 |
0.270 |
1.224 |
|
40.27 |
79.16 |
-38.88 |
0.509 |
|
|
|
|
|
18 |
A" |
A" |
|
766 |
631 |
135.0 |
1.214 |
|
1.264 |
1.233 |
0.031 |
1.025 |
|
22.67 |
2.22 |
20.45 |
10.230 |
|
|
|
|
|
19 |
A" |
A" |
|
617 |
582 |
35.4 |
1.061 |
|
3.319 |
5.323 |
-2.004 |
0.623 |
|
0.27 |
13.03 |
-12.76 |
0.021 |
|
|
|
|
|
20 |
A" |
A" |
|
587 |
540 |
47.2 |
1.087 |
|
3.160 |
7.811 |
-4.651 |
0.405 |
|
33.83 |
0.52 |
33.31 |
65.672 |
|
|
|
|
|
21 |
A" |
A" |
|
247 |
232 |
15.2 |
1.066 |
|
6.775 |
7.163 |
-0.388 |
0.946 |
|
0.13 |
0.20 |
-0.07 |
0.661 |
|
|
|
|
|
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.