Compare vibrational frequencies for two calculations
for C5H8 (Cyclobutane, methylene-)
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 |
3022 |
-38.1 |
0.987 |
|
1.062 |
1.060 |
0.002 |
1.002 |
|
12.67 |
5.36 |
7.32 |
2.365 |
|
|
|
|
|
2 |
A' |
A' |
|
2959 |
3017 |
-58.8 |
0.981 |
|
1.109 |
1.110 |
-0.000 |
1.000 |
|
75.02 |
35.47 |
39.55 |
2.115 |
|
|
|
|
|
3 |
A' |
A' |
|
2931 |
2989 |
-57.7 |
0.981 |
|
1.102 |
1.107 |
-0.006 |
0.995 |
|
23.91 |
12.65 |
11.26 |
1.890 |
|
|
|
|
|
4 |
A' |
A' |
|
2912 |
2955 |
-42.6 |
0.986 |
|
1.066 |
1.060 |
0.006 |
1.006 |
|
49.34 |
34.97 |
14.37 |
1.411 |
|
|
|
|
|
5 |
A' |
A' |
|
2892 |
2932 |
-40.6 |
0.986 |
|
1.063 |
1.061 |
0.002 |
1.002 |
|
14.92 |
8.46 |
6.46 |
1.763 |
|
|
|
|
|
6 |
A' |
A' |
|
1721 |
1674 |
47.6 |
1.028 |
|
6.363 |
6.662 |
-0.299 |
0.955 |
|
18.87 |
9.29 |
9.58 |
2.031 |
|
|
|
|
|
7 |
A' |
A' |
|
1485 |
1474 |
11.2 |
1.008 |
|
1.131 |
1.126 |
0.006 |
1.005 |
|
0.30 |
0.02 |
0.28 |
16.091 |
|
|
|
|
|
8 |
A' |
A' |
|
1455 |
1450 |
5.6 |
1.004 |
|
1.094 |
1.089 |
0.005 |
1.005 |
|
1.15 |
2.47 |
-1.32 |
0.466 |
|
|
|
|
|
9 |
A' |
A' |
|
1418 |
1399 |
19.4 |
1.014 |
|
1.165 |
1.156 |
0.008 |
1.007 |
|
0.64 |
0.68 |
-0.03 |
0.954 |
|
|
|
|
|
10 |
A' |
A' |
|
1263 |
1224 |
39.6 |
1.032 |
|
1.477 |
1.492 |
-0.015 |
0.990 |
|
3.82 |
0.17 |
3.65 |
22.549 |
|
|
|
|
|
11 |
A' |
A' |
|
1205 |
1181 |
23.7 |
1.020 |
|
1.282 |
1.334 |
-0.051 |
0.961 |
|
0.18 |
0.00 |
0.18 |
72.320 |
|
|
|
|
|
12 |
A' |
A' |
|
1086 |
1057 |
28.6 |
1.027 |
|
2.006 |
1.896 |
0.109 |
1.058 |
|
0.19 |
0.28 |
-0.09 |
0.685 |
|
|
|
|
|
13 |
A' |
A' |
|
932 |
949 |
-16.2 |
0.983 |
|
2.346 |
3.266 |
-0.921 |
0.718 |
|
13.67 |
0.36 |
13.31 |
37.711 |
|
|
|
|
|
14 |
A' |
A' |
|
929 |
870 |
59.1 |
1.068 |
|
1.669 |
2.060 |
-0.391 |
0.810 |
|
32.79 |
0.09 |
32.70 |
363.103 |
|
|
|
|
|
15 |
A' |
A' |
|
859 |
836 |
23.4 |
1.028 |
|
2.316 |
1.321 |
0.995 |
1.753 |
|
0.36 |
44.10 |
-43.74 |
0.008 |
|
|
|
|
|
16 |
A' |
A' |
|
722 |
729 |
-7.0 |
0.990 |
|
1.446 |
1.574 |
-0.127 |
0.919 |
|
0.80 |
2.12 |
-1.32 |
0.379 |
|
|
|
|
|
17 |
A' |
A' |
|
644 |
638 |
6.0 |
1.009 |
|
2.691 |
2.641 |
0.050 |
1.019 |
|
1.83 |
1.33 |
0.49 |
1.370 |
|
|
|
|
|
18 |
A' |
A' |
|
374 |
360 |
13.9 |
1.039 |
|
2.089 |
2.023 |
0.066 |
1.032 |
|
5.23 |
4.59 |
0.64 |
1.140 |
|
|
|
|
|
19 |
A' |
A' |
|
89 |
114 |
-24.6 |
0.784 |
|
1.874 |
2.021 |
-0.147 |
0.927 |
|
0.02 |
0.13 |
-0.12 |
0.123 |
|
|
|
|
|
20 |
A" |
A" |
|
3051 |
3107 |
-55.8 |
0.982 |
|
1.117 |
1.117 |
-0.000 |
1.000 |
|
19.42 |
9.82 |
9.60 |
1.977 |
|
|
|
|
|
21 |
A" |
A" |
|
2935 |
2992 |
-57.3 |
0.981 |
|
1.104 |
1.106 |
-0.002 |
0.998 |
|
20.67 |
14.96 |
5.71 |
1.382 |
|
|
|
|
|
22 |
A" |
A" |
|
2889 |
2929 |
-40.2 |
0.986 |
|
1.062 |
1.060 |
0.002 |
1.002 |
|
60.84 |
34.61 |
26.23 |
1.758 |
|
|
|
|
|
23 |
A" |
A" |
|
1450 |
1439 |
10.9 |
1.008 |
|
1.104 |
1.097 |
0.007 |
1.006 |
|
1.02 |
2.48 |
-1.46 |
0.412 |
|
|
|
|
|
24 |
A" |
A" |
|
1281 |
1246 |
35.2 |
1.028 |
|
1.694 |
1.925 |
-0.230 |
0.880 |
|
0.29 |
0.04 |
0.25 |
6.850 |
|
|
|
|
|
25 |
A" |
A" |
|
1237 |
1209 |
27.7 |
1.023 |
|
1.275 |
1.220 |
0.055 |
1.045 |
|
0.02 |
0.22 |
-0.20 |
0.089 |
|
|
|
|
|
26 |
A" |
A" |
|
1207 |
1174 |
33.0 |
1.028 |
|
1.466 |
1.532 |
-0.067 |
0.956 |
|
0.71 |
1.05 |
-0.35 |
0.669 |
|
|
|
|
|
27 |
A" |
A" |
|
1181 |
1150 |
31.3 |
1.027 |
|
1.750 |
1.651 |
0.099 |
1.060 |
|
1.64 |
2.10 |
-0.47 |
0.778 |
|
|
|
|
|
28 |
A" |
A" |
|
1026 |
1010 |
16.7 |
1.017 |
|
1.080 |
1.086 |
-0.006 |
0.995 |
|
0.06 |
0.16 |
-0.09 |
0.400 |
|
|
|
|
|
29 |
A" |
A" |
|
900 |
908 |
-7.9 |
0.991 |
|
2.485 |
2.432 |
0.053 |
1.022 |
|
1.19 |
1.32 |
-0.13 |
0.902 |
|
|
|
|
|
30 |
A" |
A" |
|
887 |
884 |
3.9 |
1.004 |
|
1.727 |
1.652 |
0.075 |
1.045 |
|
1.33 |
0.40 |
0.93 |
3.304 |
|
|
|
|
|
31 |
A" |
A" |
|
795 |
792 |
3.5 |
1.004 |
|
1.143 |
1.153 |
-0.010 |
0.991 |
|
0.08 |
0.22 |
-0.13 |
0.381 |
|
|
|
|
|
32 |
A" |
A" |
|
630 |
632 |
-1.7 |
0.997 |
|
1.042 |
1.040 |
0.002 |
1.002 |
|
0.09 |
0.16 |
-0.07 |
0.579 |
|
|
|
|
|
33 |
A" |
A" |
|
343 |
335 |
8.1 |
1.024 |
|
2.190 |
2.164 |
0.026 |
1.012 |
|
0.18 |
0.03 |
0.14 |
5.668 |
|
|
|
|
|
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.