Compare vibrational frequencies for two calculations
for C4H9N (Cyclobutylamine)
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' |
|
3339 |
3295 |
43.6 |
1.013 |
|
1.051 |
1.050 |
0.001 |
1.001 |
|
0.62 |
0.52 |
0.10 |
1.200 |
|
|
|
|
|
| 2 |
A' |
A' |
|
2966 |
3033 |
-67.7 |
0.978 |
|
1.107 |
1.107 |
-0.000 |
1.000 |
|
79.20 |
29.78 |
49.43 |
2.660 |
|
|
|
|
|
| 3 |
A' |
A' |
|
2936 |
2999 |
-63.0 |
0.979 |
|
1.109 |
1.109 |
-0.000 |
1.000 |
|
26.07 |
25.49 |
0.58 |
1.023 |
|
|
|
|
|
| 4 |
A' |
A' |
|
2917 |
2963 |
-46.5 |
0.984 |
|
1.064 |
1.063 |
0.002 |
1.002 |
|
43.83 |
32.42 |
11.41 |
1.352 |
|
|
|
|
|
| 5 |
A' |
A' |
|
2899 |
2943 |
-43.5 |
0.985 |
|
1.062 |
1.060 |
0.002 |
1.002 |
|
44.02 |
13.12 |
30.90 |
3.355 |
|
|
|
|
|
| 6 |
A' |
A' |
|
2840 |
2871 |
-31.3 |
0.989 |
|
1.086 |
1.086 |
-0.000 |
1.000 |
|
100.59 |
83.85 |
16.74 |
1.200 |
|
|
|
|
|
| 7 |
A' |
A' |
|
1647 |
1618 |
29.3 |
1.018 |
|
1.097 |
1.092 |
0.005 |
1.005 |
|
31.21 |
25.99 |
5.22 |
1.201 |
|
|
|
|
|
| 8 |
A' |
A' |
|
1490 |
1477 |
13.2 |
1.009 |
|
1.147 |
1.141 |
0.006 |
1.005 |
|
2.83 |
4.05 |
-1.22 |
0.699 |
|
|
|
|
|
| 9 |
A' |
A' |
|
1459 |
1451 |
7.4 |
1.005 |
|
1.092 |
1.086 |
0.007 |
1.006 |
|
1.63 |
2.64 |
-1.01 |
0.617 |
|
|
|
|
|
| 10 |
A' |
A' |
|
1377 |
1351 |
25.8 |
1.019 |
|
1.477 |
1.494 |
-0.017 |
0.988 |
|
30.27 |
21.80 |
8.47 |
1.388 |
|
|
|
|
|
| 11 |
A' |
A' |
|
1295 |
1257 |
38.4 |
1.031 |
|
1.558 |
1.626 |
-0.068 |
0.958 |
|
1.52 |
6.41 |
-4.89 |
0.237 |
|
|
|
|
|
| 12 |
A' |
A' |
|
1220 |
1204 |
16.4 |
1.014 |
|
1.282 |
1.298 |
-0.016 |
0.988 |
|
2.97 |
1.09 |
1.88 |
2.716 |
|
|
|
|
|
| 13 |
A' |
A' |
|
1146 |
1131 |
15.6 |
1.014 |
|
2.256 |
2.227 |
0.029 |
1.013 |
|
15.28 |
8.36 |
6.92 |
1.829 |
|
|
|
|
|
| 14 |
A' |
A' |
|
1051 |
1062 |
-11.2 |
0.989 |
|
2.272 |
2.193 |
0.079 |
1.036 |
|
8.71 |
8.76 |
-0.05 |
0.994 |
|
|
|
|
|
| 15 |
A' |
A' |
|
929 |
948 |
-18.4 |
0.981 |
|
2.316 |
2.157 |
0.159 |
1.073 |
|
15.18 |
13.83 |
1.35 |
1.097 |
|
|
|
|
|
| 16 |
A' |
A' |
|
876 |
880 |
-3.7 |
0.996 |
|
1.670 |
1.842 |
-0.172 |
0.907 |
|
111.80 |
43.15 |
68.65 |
2.591 |
|
|
|
|
|
| 17 |
A' |
A' |
|
863 |
861 |
1.9 |
1.002 |
|
2.078 |
2.049 |
0.029 |
1.014 |
|
11.85 |
44.97 |
-33.12 |
0.264 |
|
|
|
|
|
| 18 |
A' |
A' |
|
799 |
815 |
-15.5 |
0.981 |
|
1.850 |
1.658 |
0.193 |
1.116 |
|
24.27 |
43.82 |
-19.55 |
0.554 |
|
|
|
|
|
| 19 |
A' |
A' |
|
658 |
648 |
10.0 |
1.015 |
|
1.509 |
1.597 |
-0.088 |
0.945 |
|
0.84 |
1.40 |
-0.57 |
0.597 |
|
|
|
|
|
| 20 |
A' |
A' |
|
389 |
394 |
-4.6 |
0.988 |
|
2.289 |
2.242 |
0.046 |
1.021 |
|
5.18 |
4.89 |
0.28 |
1.058 |
|
|
|
|
|
| 21 |
A' |
A' |
|
149 |
194 |
-45.4 |
0.766 |
|
1.989 |
2.054 |
-0.065 |
0.969 |
|
1.57 |
2.09 |
-0.53 |
0.748 |
|
|
|
|
|
| 22 |
A" |
A" |
|
3413 |
3391 |
22.2 |
1.007 |
|
1.094 |
1.092 |
0.001 |
1.001 |
|
0.14 |
0.19 |
-0.05 |
0.725 |
|
|
|
|
|
| 23 |
A" |
A" |
|
2940 |
3001 |
-60.6 |
0.980 |
|
1.109 |
1.109 |
-0.001 |
0.999 |
|
18.09 |
10.32 |
7.76 |
1.752 |
|
|
|
|
|
| 24 |
A" |
A" |
|
2896 |
2939 |
-43.4 |
0.985 |
|
1.060 |
1.058 |
0.002 |
1.002 |
|
86.56 |
54.47 |
32.08 |
1.589 |
|
|
|
|
|
| 25 |
A" |
A" |
|
1456 |
1444 |
12.5 |
1.009 |
|
1.104 |
1.096 |
0.008 |
1.008 |
|
0.38 |
1.57 |
-1.19 |
0.243 |
|
|
|
|
|
| 26 |
A" |
A" |
|
1337 |
1310 |
27.5 |
1.021 |
|
1.716 |
1.733 |
-0.018 |
0.990 |
|
1.40 |
0.06 |
1.34 |
22.292 |
|
|
|
|
|
| 27 |
A" |
A" |
|
1267 |
1240 |
27.2 |
1.022 |
|
1.357 |
1.273 |
0.084 |
1.066 |
|
0.27 |
1.00 |
-0.72 |
0.274 |
|
|
|
|
|
| 28 |
A" |
A" |
|
1256 |
1220 |
36.0 |
1.030 |
|
1.331 |
1.357 |
-0.026 |
0.981 |
|
0.42 |
0.12 |
0.30 |
3.525 |
|
|
|
|
|
| 29 |
A" |
A" |
|
1205 |
1187 |
18.2 |
1.015 |
|
1.262 |
1.303 |
-0.042 |
0.968 |
|
0.24 |
0.60 |
-0.36 |
0.393 |
|
|
|
|
|
| 30 |
A" |
A" |
|
1155 |
1127 |
27.4 |
1.024 |
|
1.109 |
1.138 |
-0.030 |
0.974 |
|
0.51 |
0.82 |
-0.31 |
0.618 |
|
|
|
|
|
| 31 |
A" |
A" |
|
1013 |
1001 |
11.6 |
1.012 |
|
1.078 |
1.076 |
0.002 |
1.001 |
|
0.29 |
0.16 |
0.13 |
1.806 |
|
|
|
|
|
| 32 |
A" |
A" |
|
910 |
922 |
-11.5 |
0.988 |
|
2.355 |
2.307 |
0.048 |
1.021 |
|
0.36 |
0.58 |
-0.22 |
0.615 |
|
|
|
|
|
| 33 |
A" |
A" |
|
895 |
901 |
-5.8 |
0.994 |
|
1.815 |
1.807 |
0.008 |
1.005 |
|
2.77 |
2.24 |
0.54 |
1.240 |
|
|
|
|
|
| 34 |
A" |
A" |
|
750 |
757 |
-7.4 |
0.990 |
|
1.333 |
1.334 |
-0.001 |
0.999 |
|
0.48 |
1.00 |
-0.52 |
0.482 |
|
|
|
|
|
| 35 |
A" |
A" |
|
378 |
375 |
3.5 |
1.009 |
|
2.025 |
1.980 |
0.046 |
1.023 |
|
12.04 |
12.66 |
-0.62 |
0.951 |
|
|
|
|
|
| 36 |
A" |
A" |
|
282 |
282 |
-0.1 |
1.000 |
|
1.108 |
1.123 |
-0.016 |
0.986 |
|
37.73 |
35.04 |
2.70 |
1.077 |
|
|
|
|
|
| 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.