Compare vibrational frequencies for two calculations
for C6H12 ((1r,3r)-1,3-dimethylcyclobutane)
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 |
|
2921 |
2996 |
-75.6 |
0.975 |
|
1.101 |
1.103 |
-0.002 |
0.999 |
|
0.00 |
0.00 |
0.00 |
|
|
|
|
|
|
| 2 |
Ag |
Ag |
|
2900 |
2941 |
-41.1 |
0.986 |
|
1.076 |
1.086 |
-0.010 |
0.991 |
|
0.00 |
0.00 |
0.00 |
|
|
|
|
|
|
| 3 |
Ag |
Ag |
|
2883 |
2928 |
-44.6 |
0.985 |
|
1.074 |
1.062 |
0.012 |
1.011 |
|
0.00 |
0.00 |
0.00 |
|
|
|
|
|
|
| 4 |
Ag |
Ag |
|
2864 |
2913 |
-48.2 |
0.983 |
|
1.036 |
1.035 |
0.001 |
1.001 |
|
0.00 |
0.00 |
0.00 |
|
|
|
|
|
|
| 5 |
Ag |
Ag |
|
1481 |
1471 |
10.1 |
1.007 |
|
1.129 |
1.048 |
0.081 |
1.077 |
|
0.00 |
0.00 |
0.00 |
|
|
|
|
|
|
| 6 |
Ag |
Ag |
|
1474 |
1465 |
9.0 |
1.006 |
|
1.048 |
1.118 |
-0.071 |
0.937 |
|
0.00 |
0.00 |
0.00 |
|
|
|
|
|
|
| 7 |
Ag |
Ag |
|
1404 |
1380 |
24.3 |
1.018 |
|
1.322 |
1.303 |
0.019 |
1.015 |
|
0.00 |
0.00 |
0.00 |
|
|
|
|
|
|
| 8 |
Ag |
Ag |
|
1354 |
1334 |
19.9 |
1.015 |
|
1.381 |
1.459 |
-0.078 |
0.947 |
|
0.00 |
0.00 |
0.00 |
|
|
|
|
|
|
| 9 |
Ag |
Ag |
|
1228 |
1216 |
12.3 |
1.010 |
|
1.411 |
1.442 |
-0.031 |
0.978 |
|
0.00 |
0.00 |
0.00 |
|
|
|
|
|
|
| 10 |
Ag |
Ag |
|
1072 |
1094 |
-22.0 |
0.980 |
|
2.392 |
2.254 |
0.139 |
1.061 |
|
0.00 |
0.00 |
0.00 |
|
|
|
|
|
|
| 11 |
Ag |
Ag |
|
935 |
928 |
7.5 |
1.008 |
|
1.122 |
1.118 |
0.005 |
1.004 |
|
0.00 |
0.00 |
0.00 |
|
|
|
|
|
|
| 12 |
Ag |
Ag |
|
853 |
856 |
-3.6 |
0.996 |
|
3.739 |
3.504 |
0.235 |
1.067 |
|
0.00 |
0.00 |
0.00 |
|
|
|
|
|
|
| 13 |
Ag |
Ag |
|
644 |
637 |
7.3 |
1.011 |
|
3.143 |
3.300 |
-0.158 |
0.952 |
|
0.00 |
0.00 |
0.00 |
|
|
|
|
|
|
| 14 |
Ag |
Ag |
|
300 |
295 |
5.3 |
1.018 |
|
2.796 |
2.795 |
0.001 |
1.000 |
|
0.00 |
0.00 |
0.00 |
|
|
|
|
|
|
| 15 |
Au |
Au |
|
2921 |
2999 |
-77.6 |
0.974 |
|
1.103 |
1.103 |
-0.000 |
1.000 |
|
102.80 |
49.24 |
53.57 |
2.088 |
|
|
|
|
|
| 16 |
Au |
Au |
|
2887 |
2926 |
-39.6 |
0.986 |
|
1.059 |
1.059 |
0.001 |
1.001 |
|
89.70 |
55.95 |
33.75 |
1.603 |
|
|
|
|
|
| 17 |
Au |
Au |
|
1478 |
1472 |
5.7 |
1.004 |
|
1.062 |
1.056 |
0.007 |
1.006 |
|
1.04 |
2.60 |
-1.55 |
0.402 |
|
|
|
|
|
| 18 |
Au |
Au |
|
1461 |
1446 |
14.9 |
1.010 |
|
1.083 |
1.083 |
0.000 |
1.000 |
|
2.76 |
5.58 |
-2.81 |
0.496 |
|
|
|
|
|
| 19 |
Au |
Au |
|
1287 |
1259 |
28.5 |
1.023 |
|
1.528 |
1.575 |
-0.047 |
0.970 |
|
1.84 |
1.06 |
0.78 |
1.729 |
|
|
|
|
|
| 20 |
Au |
Au |
|
1141 |
1128 |
13.4 |
1.012 |
|
1.253 |
1.241 |
0.012 |
1.010 |
|
0.46 |
0.38 |
0.08 |
1.198 |
|
|
|
|
|
| 21 |
Au |
Au |
|
986 |
977 |
8.9 |
1.009 |
|
1.084 |
1.081 |
0.002 |
1.002 |
|
1.91 |
3.43 |
-1.51 |
0.558 |
|
|
|
|
|
| 22 |
Au |
Au |
|
873 |
880 |
-7.2 |
0.992 |
|
2.105 |
2.108 |
-0.003 |
0.999 |
|
0.36 |
0.01 |
0.35 |
37.766 |
|
|
|
|
|
| 23 |
Au |
Au |
|
251 |
261 |
-9.8 |
0.963 |
|
1.488 |
1.193 |
0.295 |
1.247 |
|
0.01 |
0.02 |
-0.00 |
0.905 |
|
|
|
|
|
| 24 |
Au |
Au |
|
229 |
234 |
-5.4 |
0.977 |
|
1.360 |
1.744 |
-0.385 |
0.780 |
|
0.05 |
0.13 |
-0.08 |
0.355 |
|
|
|
|
|
| 25 |
Bg |
Bg |
|
2926 |
2999 |
-73.0 |
0.976 |
|
1.108 |
1.103 |
0.005 |
1.004 |
|
0.00 |
0.00 |
0.00 |
|
|
|
|
|
|
| 26 |
Bg |
Bg |
|
2920 |
2983 |
-62.8 |
0.979 |
|
1.104 |
1.109 |
-0.004 |
0.996 |
|
0.00 |
0.00 |
0.00 |
|
|
|
|
|
|
| 27 |
Bg |
Bg |
|
1474 |
1470 |
4.7 |
1.003 |
|
1.049 |
1.050 |
-0.000 |
1.000 |
|
0.00 |
0.00 |
0.00 |
|
|
|
|
|
|
| 28 |
Bg |
Bg |
|
1267 |
1237 |
30.2 |
1.024 |
|
1.354 |
1.364 |
-0.010 |
0.992 |
|
0.00 |
0.00 |
0.00 |
|
|
|
|
|
|
| 29 |
Bg |
Bg |
|
1240 |
1199 |
40.4 |
1.034 |
|
1.409 |
1.404 |
0.005 |
1.003 |
|
0.00 |
0.00 |
0.00 |
|
|
|
|
|
|
| 30 |
Bg |
Bg |
|
1113 |
1105 |
7.4 |
1.007 |
|
1.811 |
1.850 |
-0.040 |
0.979 |
|
0.00 |
0.00 |
0.00 |
|
|
|
|
|
|
| 31 |
Bg |
Bg |
|
894 |
908 |
-13.2 |
0.985 |
|
2.149 |
2.087 |
0.062 |
1.030 |
|
0.00 |
0.00 |
0.00 |
|
|
|
|
|
|
| 32 |
Bg |
Bg |
|
789 |
781 |
7.4 |
1.010 |
|
1.266 |
1.275 |
-0.010 |
0.992 |
|
0.00 |
0.00 |
0.00 |
|
|
|
|
|
|
| 33 |
Bg |
Bg |
|
369 |
367 |
1.7 |
1.005 |
|
1.871 |
1.843 |
0.028 |
1.015 |
|
0.00 |
0.00 |
0.00 |
|
|
|
|
|
|
| 34 |
Bg |
Bg |
|
250 |
265 |
-15.0 |
0.943 |
|
1.070 |
1.072 |
-0.003 |
0.997 |
|
0.00 |
0.00 |
0.00 |
|
|
|
|
|
|
| 35 |
Bu |
Bu |
|
2935 |
2998 |
-62.5 |
0.979 |
|
1.104 |
1.103 |
0.001 |
1.001 |
|
179.58 |
87.34 |
92.24 |
2.056 |
|
|
|
|
|
| 36 |
Bu |
Bu |
|
2916 |
2985 |
-68.6 |
0.977 |
|
1.105 |
1.108 |
-0.003 |
0.998 |
|
77.01 |
35.82 |
41.19 |
2.150 |
|
|
|
|
|
| 37 |
Bu |
Bu |
|
2884 |
2935 |
-50.9 |
0.983 |
|
1.090 |
1.089 |
0.002 |
1.002 |
|
23.24 |
29.28 |
-6.04 |
0.794 |
|
|
|
|
|
| 38 |
Bu |
Bu |
|
2864 |
2913 |
-48.1 |
0.983 |
|
1.036 |
1.035 |
0.001 |
1.001 |
|
72.49 |
46.25 |
26.24 |
1.567 |
|
|
|
|
|
| 39 |
Bu |
Bu |
|
1474 |
1471 |
3.4 |
1.002 |
|
1.045 |
1.044 |
0.001 |
1.001 |
|
8.65 |
12.32 |
-3.67 |
0.702 |
|
|
|
|
|
| 40 |
Bu |
Bu |
|
1405 |
1382 |
23.1 |
1.017 |
|
1.293 |
1.274 |
0.019 |
1.015 |
|
3.96 |
7.37 |
-3.41 |
0.537 |
|
|
|
|
|
| 41 |
Bu |
Bu |
|
1353 |
1318 |
34.4 |
1.026 |
|
1.579 |
1.572 |
0.007 |
1.005 |
|
8.35 |
8.41 |
-0.06 |
0.993 |
|
|
|
|
|
| 42 |
Bu |
Bu |
|
1278 |
1240 |
38.2 |
1.031 |
|
1.378 |
1.450 |
-0.072 |
0.950 |
|
2.22 |
1.15 |
1.07 |
1.927 |
|
|
|
|
|
| 43 |
Bu |
Bu |
|
1174 |
1164 |
9.5 |
1.008 |
|
2.195 |
2.314 |
-0.119 |
0.949 |
|
0.14 |
0.13 |
0.01 |
1.081 |
|
|
|
|
|
| 44 |
Bu |
Bu |
|
1012 |
1024 |
-12.0 |
0.988 |
|
1.929 |
1.826 |
0.103 |
1.057 |
|
0.45 |
0.32 |
0.13 |
1.410 |
|
|
|
|
|
| 45 |
Bu |
Bu |
|
882 |
878 |
3.8 |
1.004 |
|
1.268 |
1.276 |
-0.007 |
0.994 |
|
0.93 |
2.83 |
-1.89 |
0.331 |
|
|
|
|
|
| 46 |
Bu |
Bu |
|
756 |
769 |
-12.9 |
0.983 |
|
2.475 |
2.414 |
0.061 |
1.025 |
|
1.18 |
1.78 |
-0.60 |
0.662 |
|
|
|
|
|
| 47 |
Bu |
Bu |
|
414 |
413 |
0.6 |
1.001 |
|
1.610 |
1.605 |
0.005 |
1.003 |
|
0.08 |
0.19 |
-0.10 |
0.447 |
|
|
|
|
|
| 48 |
Bu |
Bu |
|
65i |
89i |
23.8 |
0.732 |
|
2.361 |
2.327 |
0.035 |
1.015 |
|
0.00 |
0.00 |
0.00 |
1.545 |
|
|
|
|
|
| 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.