Compare vibrational frequencies for two calculations
for C6H4Cl2 (1,4-dichlorobenzene)
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 |
Ag |
Ag |
|
3066 |
3074 |
-8.1 |
0.997 |
|
1.097 |
1.097 |
-0.000 |
1.000 |
|
0.00 |
0.00 |
0.00 |
|
|
|
|
|
|
2 |
Ag |
Ag |
|
1608 |
1562 |
46.4 |
1.030 |
|
5.432 |
6.073 |
-0.641 |
0.894 |
|
0.00 |
0.00 |
0.00 |
|
|
|
|
|
|
3 |
Ag |
Ag |
|
1169 |
1158 |
10.3 |
1.009 |
|
1.151 |
1.131 |
0.020 |
1.018 |
|
0.00 |
0.00 |
0.00 |
|
|
|
|
|
|
4 |
Ag |
Ag |
|
1078 |
1077 |
1.6 |
1.001 |
|
8.150 |
7.997 |
0.153 |
1.019 |
|
0.00 |
0.00 |
0.00 |
|
|
|
|
|
|
5 |
Ag |
Ag |
|
734 |
728 |
5.4 |
1.007 |
|
7.211 |
7.162 |
0.049 |
1.007 |
|
0.00 |
0.00 |
0.00 |
|
|
|
|
|
|
6 |
Ag |
Ag |
|
319 |
316 |
2.9 |
1.009 |
|
26.906 |
26.214 |
0.691 |
1.026 |
|
0.00 |
0.00 |
0.00 |
|
|
|
|
|
|
7 |
Au |
Au |
|
988 |
832 |
155.7 |
1.187 |
|
1.352 |
1.267 |
0.085 |
1.067 |
|
0.00 |
0.00 |
0.00 |
|
|
|
|
|
|
8 |
Au |
Au |
|
413 |
381 |
31.6 |
1.083 |
|
2.978 |
3.493 |
-0.516 |
0.852 |
|
0.00 |
0.00 |
0.00 |
|
|
|
|
|
|
9 |
B1g |
B1g |
|
843 |
761 |
81.6 |
1.107 |
|
1.246 |
1.246 |
-0.000 |
1.000 |
|
0.00 |
0.00 |
0.00 |
|
|
|
|
|
|
10 |
B1u |
B1u |
|
3051 |
3061 |
-9.8 |
0.997 |
|
1.091 |
1.090 |
0.001 |
1.001 |
|
2.65 |
0.71 |
1.94 |
3.736 |
|
|
|
|
|
11 |
B1u |
B1u |
|
1490 |
1448 |
41.8 |
1.029 |
|
2.173 |
2.249 |
-0.076 |
0.966 |
|
114.69 |
102.66 |
12.02 |
1.117 |
|
|
|
|
|
12 |
B1u |
B1u |
|
1088 |
1078 |
10.1 |
1.009 |
|
2.124 |
2.024 |
0.101 |
1.050 |
|
117.28 |
87.80 |
29.47 |
1.336 |
|
|
|
|
|
13 |
B1u |
B1u |
|
997 |
973 |
23.7 |
1.024 |
|
4.398 |
4.629 |
-0.231 |
0.950 |
|
55.97 |
55.56 |
0.41 |
1.007 |
|
|
|
|
|
14 |
B1u |
B1u |
|
530 |
534 |
-4.5 |
0.992 |
|
9.471 |
9.228 |
0.242 |
1.026 |
|
35.39 |
24.24 |
11.16 |
1.460 |
|
|
|
|
|
15 |
B2g |
B2g |
|
974 |
813 |
160.7 |
1.198 |
|
1.356 |
1.076 |
0.280 |
1.260 |
|
0.00 |
0.00 |
0.00 |
|
|
|
|
|
|
16 |
B2g |
B2g |
|
696 |
444 |
252.5 |
1.569 |
|
3.714 |
12.007 |
-8.294 |
0.309 |
|
0.00 |
0.00 |
0.00 |
|
|
|
|
|
|
17 |
B2g |
B2g |
|
295 |
277 |
17.8 |
1.064 |
|
7.167 |
7.482 |
-0.315 |
0.958 |
|
0.00 |
0.00 |
0.00 |
|
|
|
|
|
|
18 |
B2u |
B2u |
|
3065 |
3073 |
-8.3 |
0.997 |
|
1.097 |
1.097 |
0.000 |
1.000 |
|
5.48 |
0.85 |
4.64 |
6.463 |
|
|
|
|
|
19 |
B2u |
B2u |
|
1393 |
1393 |
-0.3 |
1.000 |
|
2.587 |
5.336 |
-2.749 |
0.485 |
|
9.78 |
2.23 |
7.56 |
4.390 |
|
|
|
|
|
20 |
B2u |
B2u |
|
1132 |
1343 |
-210.6 |
0.843 |
|
2.909 |
3.955 |
-1.047 |
0.735 |
|
2.80 |
4.39 |
-1.59 |
0.637 |
|
|
|
|
|
21 |
B2u |
B2u |
|
1068 |
1084 |
-16.3 |
0.985 |
|
2.181 |
1.336 |
0.845 |
1.632 |
|
0.26 |
4.72 |
-4.45 |
0.056 |
|
|
|
|
|
22 |
B2u |
B2u |
|
214 |
212 |
2.3 |
1.011 |
|
12.484 |
12.467 |
0.017 |
1.001 |
|
1.44 |
1.01 |
0.43 |
1.422 |
|
|
|
|
|
23 |
B3g |
B3g |
|
3052 |
3062 |
-10.2 |
0.997 |
|
1.091 |
1.090 |
0.001 |
1.001 |
|
0.00 |
0.00 |
0.00 |
|
|
|
|
|
|
24 |
B3g |
B3g |
|
1590 |
1551 |
39.5 |
1.025 |
|
6.829 |
7.599 |
-0.770 |
0.899 |
|
0.00 |
0.00 |
0.00 |
|
|
|
|
|
|
25 |
B3g |
B3g |
|
1296 |
1257 |
39.0 |
1.031 |
|
1.266 |
1.243 |
0.023 |
1.019 |
|
0.00 |
0.00 |
0.00 |
|
|
|
|
|
|
26 |
B3g |
B3g |
|
621 |
604 |
16.7 |
1.028 |
|
7.147 |
7.166 |
-0.019 |
0.997 |
|
0.00 |
0.00 |
0.00 |
|
|
|
|
|
|
27 |
B3g |
B3g |
|
347 |
340 |
7.2 |
1.021 |
|
4.881 |
4.905 |
-0.024 |
0.995 |
|
0.00 |
0.00 |
0.00 |
|
|
|
|
|
|
28 |
B3u |
B3u |
|
844 |
737 |
107.0 |
1.145 |
|
1.465 |
1.339 |
0.126 |
1.094 |
|
62.62 |
65.81 |
-3.20 |
0.951 |
|
|
|
|
|
29 |
B3u |
B3u |
|
495 |
444 |
51.4 |
1.116 |
|
2.934 |
3.623 |
-0.689 |
0.810 |
|
18.11 |
11.43 |
6.68 |
1.584 |
|
|
|
|
|
30 |
B3u |
B3u |
|
102 |
96 |
6.0 |
1.063 |
|
12.239 |
12.131 |
0.108 |
1.009 |
|
0.91 |
0.59 |
0.32 |
1.546 |
|
|
|
|
|
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.