Compare vibrational frequencies for two calculations
for C4H8O (Cyclobutanol)
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' |
|
3682 |
3539 |
143.1 |
1.040 |
|
1.067 |
1.066 |
0.001 |
1.001 |
|
29.37 |
16.42 |
12.95 |
1.788 |
|
|
|
|
|
2 |
A |
A' |
|
2961 |
3021 |
-59.8 |
0.980 |
|
1.105 |
1.109 |
-0.004 |
0.997 |
|
117.64 |
42.91 |
74.73 |
2.742 |
|
|
|
|
|
3 |
A' |
A' |
|
2948 |
3005 |
-56.4 |
0.981 |
|
1.099 |
1.106 |
-0.007 |
0.993 |
|
11.99 |
16.83 |
-4.84 |
0.713 |
|
|
|
|
|
4 |
A |
A' |
|
2930 |
2969 |
-39.0 |
0.987 |
|
1.091 |
1.087 |
0.004 |
1.003 |
|
10.77 |
15.75 |
-4.97 |
0.684 |
|
|
|
|
|
5 |
A' |
A' |
|
2908 |
2957 |
-49.0 |
0.983 |
|
1.066 |
1.061 |
0.005 |
1.005 |
|
33.52 |
23.71 |
9.81 |
1.414 |
|
|
|
|
|
6 |
A |
A' |
|
2888 |
2935 |
-46.3 |
0.984 |
|
1.068 |
1.064 |
0.004 |
1.004 |
|
33.52 |
14.06 |
19.46 |
2.385 |
|
|
|
|
|
7 |
A' |
A' |
|
1498 |
1485 |
12.9 |
1.009 |
|
1.168 |
1.151 |
0.017 |
1.015 |
|
8.86 |
5.37 |
3.49 |
1.650 |
|
|
|
|
|
8 |
A |
A' |
|
1468 |
1463 |
4.8 |
1.003 |
|
1.092 |
1.084 |
0.008 |
1.007 |
|
3.60 |
6.55 |
-2.95 |
0.549 |
|
|
|
|
|
9 |
A' |
A' |
|
1422 |
1387 |
34.5 |
1.025 |
|
1.311 |
1.252 |
0.059 |
1.047 |
|
94.64 |
67.25 |
27.39 |
1.407 |
|
|
|
|
|
10 |
A |
A' |
|
1310 |
1294 |
16.4 |
1.013 |
|
1.545 |
1.533 |
0.012 |
1.008 |
|
1.39 |
1.82 |
-0.42 |
0.767 |
|
|
|
|
|
11 |
A' |
A' |
|
1265 |
1230 |
35.0 |
1.028 |
|
1.479 |
1.595 |
-0.115 |
0.928 |
|
14.39 |
24.99 |
-10.60 |
0.576 |
|
|
|
|
|
12 |
A |
A' |
|
1195 |
1181 |
13.7 |
1.012 |
|
1.432 |
1.429 |
0.003 |
1.002 |
|
0.30 |
0.04 |
0.26 |
7.190 |
|
|
|
|
|
13 |
A' |
A' |
|
1134 |
1115 |
19.0 |
1.017 |
|
3.046 |
3.507 |
-0.461 |
0.869 |
|
154.27 |
85.69 |
68.58 |
1.800 |
|
|
|
|
|
14 |
A |
A' |
|
1066 |
1051 |
14.5 |
1.014 |
|
1.463 |
1.425 |
0.038 |
1.027 |
|
31.01 |
69.70 |
-38.68 |
0.445 |
|
|
|
|
|
15 |
A' |
A' |
|
945 |
960 |
-14.2 |
0.985 |
|
3.398 |
3.274 |
0.123 |
1.038 |
|
8.35 |
15.89 |
-7.54 |
0.525 |
|
|
|
|
|
16 |
A |
A' |
|
883 |
889 |
-6.6 |
0.993 |
|
1.986 |
1.895 |
0.091 |
1.048 |
|
1.76 |
2.49 |
-0.73 |
0.708 |
|
|
|
|
|
17 |
A' |
A' |
|
737 |
740 |
-3.3 |
0.995 |
|
1.486 |
1.482 |
0.004 |
1.003 |
|
4.91 |
4.00 |
0.91 |
1.226 |
|
|
|
|
|
18 |
A |
A' |
|
596 |
585 |
11.3 |
1.019 |
|
2.434 |
2.584 |
-0.151 |
0.942 |
|
3.29 |
2.76 |
0.54 |
1.195 |
|
|
|
|
|
19 |
A' |
A' |
|
442 |
449 |
-6.5 |
0.985 |
|
2.023 |
1.963 |
0.060 |
1.030 |
|
5.85 |
4.69 |
1.15 |
1.246 |
|
|
|
|
|
20 |
A |
A' |
|
171 |
200 |
-29.2 |
0.854 |
|
1.992 |
2.068 |
-0.076 |
0.963 |
|
1.99 |
2.27 |
-0.28 |
0.877 |
|
|
|
|
|
21 |
A" |
A" |
|
2942 |
3005 |
-62.7 |
0.979 |
|
1.103 |
1.106 |
-0.003 |
0.997 |
|
49.45 |
28.48 |
20.97 |
1.736 |
|
|
|
|
|
22 |
A |
A" |
|
2883 |
2931 |
-48.2 |
0.984 |
|
1.066 |
1.062 |
0.004 |
1.004 |
|
47.89 |
27.76 |
20.13 |
1.725 |
|
|
|
|
|
23 |
A" |
A" |
|
1460 |
1449 |
11.4 |
1.008 |
|
1.108 |
1.101 |
0.007 |
1.006 |
|
0.66 |
1.55 |
-0.89 |
0.424 |
|
|
|
|
|
24 |
A |
A" |
|
1298 |
1264 |
33.9 |
1.027 |
|
1.459 |
1.433 |
0.027 |
1.019 |
|
2.99 |
0.51 |
2.49 |
5.899 |
|
|
|
|
|
25 |
A" |
A" |
|
1251 |
1217 |
34.0 |
1.028 |
|
1.292 |
1.212 |
0.080 |
1.066 |
|
0.50 |
0.83 |
-0.32 |
0.607 |
|
|
|
|
|
26 |
A |
A" |
|
1238 |
1206 |
31.9 |
1.026 |
|
1.266 |
1.307 |
-0.041 |
0.969 |
|
0.28 |
0.08 |
0.21 |
3.648 |
|
|
|
|
|
27 |
A" |
A" |
|
1179 |
1149 |
30.6 |
1.027 |
|
1.310 |
1.401 |
-0.091 |
0.935 |
|
0.04 |
0.01 |
0.03 |
3.748 |
|
|
|
|
|
28 |
A |
A" |
|
1027 |
1017 |
10.3 |
1.010 |
|
1.922 |
2.094 |
-0.172 |
0.918 |
|
12.52 |
10.60 |
1.92 |
1.181 |
|
|
|
|
|
29 |
A" |
A" |
|
922 |
915 |
7.0 |
1.008 |
|
1.262 |
1.255 |
0.007 |
1.005 |
|
6.70 |
5.69 |
1.01 |
1.178 |
|
|
|
|
|
30 |
A |
A" |
|
891 |
902 |
-10.4 |
0.989 |
|
2.411 |
2.178 |
0.233 |
1.107 |
|
0.30 |
0.09 |
0.21 |
3.179 |
|
|
|
|
|
31 |
A" |
A" |
|
768 |
771 |
-2.8 |
0.996 |
|
1.190 |
1.186 |
0.005 |
1.004 |
|
0.29 |
1.02 |
-0.73 |
0.287 |
|
|
|
|
|
32 |
A |
A" |
|
379 |
379 |
-0.1 |
1.000 |
|
3.450 |
2.739 |
0.710 |
1.259 |
|
38.57 |
56.58 |
-18.01 |
0.682 |
|
|
|
|
|
33 |
A" |
A" |
|
290 |
303 |
-13.1 |
0.957 |
|
1.085 |
1.188 |
-0.103 |
0.913 |
|
102.03 |
70.64 |
31.38 |
1.444 |
|
|
|
|
|
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.