Compare vibrational frequencies for two calculations
for C5H8 (2,3-Pentadiene)
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 |
|
2984 |
3027 |
-43.1 |
0.986 |
|
1.089 |
1.102 |
-0.013 |
0.988 |
|
19.57 |
30.10 |
-10.52 |
0.650 |
|
|
|
|
|
2 |
A |
A |
|
2955 |
3027 |
-71.6 |
0.976 |
|
1.101 |
1.102 |
-0.001 |
0.999 |
|
8.30 |
10.30 |
-2.00 |
0.806 |
|
|
|
|
|
3 |
A |
A |
|
2918 |
3008 |
-90.5 |
0.970 |
|
1.102 |
1.090 |
0.012 |
1.011 |
|
38.88 |
3.29 |
35.59 |
11.802 |
|
|
|
|
|
4 |
A |
A |
|
2875 |
3008 |
-133.5 |
0.956 |
|
1.038 |
1.090 |
-0.052 |
0.952 |
|
10.23 |
3.62 |
6.62 |
2.829 |
|
|
|
|
|
5 |
A |
A |
|
1489 |
2994 |
-1504.8 |
0.497 |
|
1.279 |
1.103 |
0.177 |
1.160 |
|
2.37 |
18.82 |
-16.44 |
0.126 |
|
|
|
|
|
6 |
A |
A |
|
1464 |
2993 |
-1529.8 |
0.489 |
|
1.046 |
1.103 |
-0.057 |
0.948 |
|
4.12 |
18.63 |
-14.51 |
0.221 |
|
|
|
|
|
7 |
A |
A |
|
1433 |
2923 |
-1489.6 |
0.490 |
|
1.841 |
1.036 |
0.805 |
1.777 |
|
0.00 |
7.26 |
-7.26 |
0.000 |
|
|
|
|
|
8 |
A |
A |
|
1401 |
2922 |
-1521.2 |
0.479 |
|
1.230 |
1.036 |
0.194 |
1.188 |
|
0.57 |
50.31 |
-49.74 |
0.011 |
|
|
|
|
|
9 |
A |
A |
|
1128 |
1959 |
-831.1 |
0.576 |
|
1.506 |
10.533 |
-9.027 |
0.143 |
|
0.15 |
3.10 |
-2.95 |
0.048 |
|
|
|
|
|
10 |
A |
A |
|
1076 |
1478 |
-401.8 |
0.728 |
|
1.758 |
1.140 |
0.619 |
1.543 |
|
2.45 |
2.56 |
-0.12 |
0.954 |
|
|
|
|
|
11 |
A |
A |
|
1054 |
1469 |
-415.0 |
0.717 |
|
1.470 |
1.044 |
0.427 |
1.409 |
|
1.34 |
6.57 |
-5.23 |
0.204 |
|
|
|
|
|
12 |
A |
A |
|
901 |
1459 |
-558.4 |
0.617 |
|
1.107 |
1.047 |
0.060 |
1.057 |
|
21.02 |
5.21 |
15.81 |
4.036 |
|
|
|
|
|
13 |
A |
A |
|
799 |
1458 |
-659.3 |
0.548 |
|
2.261 |
1.047 |
1.214 |
2.159 |
|
0.01 |
5.63 |
-5.62 |
0.002 |
|
|
|
|
|
14 |
A |
A |
|
534 |
1404 |
-870.3 |
0.380 |
|
3.964 |
2.283 |
1.680 |
1.736 |
|
4.71 |
0.00 |
4.71 |
1149.293 |
|
|
|
|
|
15 |
A |
A |
|
289 |
1380 |
-1090.9 |
0.210 |
|
2.639 |
1.219 |
1.420 |
2.166 |
|
0.99 |
2.27 |
-1.28 |
0.438 |
|
|
|
|
|
16 |
A |
A |
|
162 |
1379 |
-1216.8 |
0.118 |
|
1.192 |
1.246 |
-0.054 |
0.957 |
|
0.12 |
4.71 |
-4.59 |
0.025 |
|
|
|
|
|
17 |
A |
A |
|
136 |
1276 |
-1140.7 |
0.106 |
|
2.084 |
1.221 |
0.863 |
1.707 |
|
1.18 |
16.47 |
-15.29 |
0.071 |
|
|
|
|
|
18 |
A |
A |
|
2983 |
1129 |
1853.9 |
2.642 |
|
1.091 |
1.541 |
-0.450 |
0.708 |
|
38.36 |
0.02 |
38.34 |
1675.205 |
|
|
|
|
|
19 |
B |
A |
|
2954 |
1073 |
1881.2 |
2.753 |
|
1.101 |
2.158 |
-1.057 |
0.510 |
|
23.33 |
4.03 |
19.30 |
5.791 |
|
|
|
|
|
20 |
A |
A |
|
2918 |
1064 |
1854.4 |
2.744 |
|
1.102 |
1.700 |
-0.598 |
0.648 |
|
39.43 |
1.18 |
38.25 |
33.489 |
|
|
|
|
|
21 |
B |
A |
|
2873 |
1033 |
1840.7 |
2.783 |
|
1.038 |
1.433 |
-0.395 |
0.724 |
|
103.02 |
0.04 |
102.98 |
2543.817 |
|
|
|
|
|
22 |
A |
A |
|
2010 |
1030 |
980.8 |
1.952 |
|
10.402 |
1.435 |
8.967 |
7.248 |
|
24.70 |
0.60 |
24.10 |
40.932 |
|
|
|
|
|
23 |
B |
A |
|
1472 |
941 |
531.6 |
1.565 |
|
1.043 |
1.818 |
-0.774 |
0.574 |
|
4.08 |
10.19 |
-6.11 |
0.400 |
|
|
|
|
|
24 |
A |
A |
|
1463 |
867 |
596.1 |
1.687 |
|
1.045 |
1.106 |
-0.060 |
0.945 |
|
4.47 |
22.49 |
-18.02 |
0.199 |
|
|
|
|
|
25 |
B |
A |
|
1401 |
801 |
600.1 |
1.749 |
|
1.249 |
2.248 |
-0.999 |
0.555 |
|
10.85 |
0.01 |
10.83 |
786.051 |
|
|
|
|
|
26 |
A |
A |
|
1292 |
674 |
617.4 |
1.916 |
|
1.217 |
1.289 |
-0.072 |
0.944 |
|
32.29 |
19.32 |
12.97 |
1.671 |
|
|
|
|
|
27 |
B |
A |
|
1079 |
543 |
536.1 |
1.988 |
|
1.939 |
3.140 |
-1.202 |
0.617 |
|
4.01 |
9.78 |
-5.77 |
0.410 |
|
|
|
|
|
28 |
A |
A |
|
1053 |
509 |
543.9 |
2.068 |
|
1.470 |
4.154 |
-2.685 |
0.354 |
|
2.04 |
2.97 |
-0.93 |
0.686 |
|
|
|
|
|
29 |
B |
A |
|
925 |
275 |
649.8 |
3.361 |
|
2.065 |
2.653 |
-0.588 |
0.778 |
|
7.29 |
1.21 |
6.07 |
6.009 |
|
|
|
|
|
30 |
A |
A |
|
712 |
205 |
507.1 |
3.472 |
|
1.319 |
2.496 |
-1.177 |
0.528 |
|
15.60 |
0.66 |
14.94 |
23.616 |
|
|
|
|
|
31 |
B |
A |
|
563 |
152 |
411.0 |
3.705 |
|
2.872 |
1.248 |
1.624 |
2.301 |
|
12.65 |
0.08 |
12.57 |
150.059 |
|
|
|
|
|
32 |
A |
A |
|
224 |
138 |
86.1 |
1.623 |
|
2.317 |
1.165 |
1.152 |
1.989 |
|
0.82 |
0.83 |
-0.01 |
0.994 |
|
|
|
|
|
33 |
B |
A |
|
147 |
129 |
18.5 |
1.144 |
|
1.191 |
1.971 |
-0.780 |
0.604 |
|
0.73 |
1.27 |
-0.54 |
0.573 |
|
|
|
|
|
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.