Compare vibrational frequencies for two calculations
for C6H12 (Ethylcyclobutane)
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 |
|
2951 |
3013 |
-61.8 |
0.979 |
|
1.108 |
1.106 |
0.001 |
1.001 |
|
122.32 |
38.36 |
83.96 |
3.189 |
|
|
|
|
|
| 2 |
A |
A |
|
2935 |
3011 |
-75.6 |
0.975 |
|
1.106 |
1.105 |
0.001 |
1.001 |
|
56.37 |
60.19 |
-3.82 |
0.937 |
|
|
|
|
|
| 3 |
A |
A |
|
2930 |
3007 |
-76.9 |
0.974 |
|
1.106 |
1.103 |
0.003 |
1.002 |
|
29.69 |
22.33 |
7.36 |
1.330 |
|
|
|
|
|
| 4 |
A |
A |
|
2928 |
2994 |
-65.4 |
0.978 |
|
1.103 |
1.109 |
-0.006 |
0.995 |
|
72.20 |
4.80 |
67.40 |
15.039 |
|
|
|
|
|
| 5 |
A |
A |
|
2924 |
2988 |
-64.2 |
0.979 |
|
1.108 |
1.109 |
-0.002 |
0.998 |
|
8.28 |
14.92 |
-6.63 |
0.555 |
|
|
|
|
|
| 6 |
A |
A |
|
2910 |
2956 |
-46.1 |
0.984 |
|
1.068 |
1.098 |
-0.030 |
0.973 |
|
7.30 |
48.06 |
-40.76 |
0.152 |
|
|
|
|
|
| 7 |
A |
A |
|
2898 |
2951 |
-53.6 |
0.982 |
|
1.072 |
1.066 |
0.005 |
1.005 |
|
95.25 |
9.39 |
85.86 |
10.141 |
|
|
|
|
|
| 8 |
A |
A |
|
2893 |
2939 |
-46.0 |
0.984 |
|
1.062 |
1.063 |
-0.000 |
1.000 |
|
106.39 |
22.10 |
84.29 |
4.815 |
|
|
|
|
|
| 9 |
A |
A |
|
2888 |
2935 |
-46.4 |
0.984 |
|
1.079 |
1.059 |
0.020 |
1.019 |
|
7.57 |
56.57 |
-49.00 |
0.134 |
|
|
|
|
|
| 10 |
A |
A |
|
2877 |
2926 |
-48.3 |
0.983 |
|
1.091 |
1.046 |
0.045 |
1.043 |
|
14.31 |
30.06 |
-15.75 |
0.476 |
|
|
|
|
|
| 11 |
A |
A |
|
2874 |
2924 |
-49.8 |
0.983 |
|
1.039 |
1.072 |
-0.033 |
0.969 |
|
21.79 |
9.74 |
12.05 |
2.237 |
|
|
|
|
|
| 12 |
A |
A |
|
2860 |
2909 |
-48.6 |
0.983 |
|
1.061 |
1.061 |
-0.000 |
1.000 |
|
31.66 |
18.41 |
13.24 |
1.719 |
|
|
|
|
|
| 13 |
A |
A |
|
1496 |
1486 |
10.5 |
1.007 |
|
1.137 |
1.126 |
0.011 |
1.010 |
|
0.95 |
2.77 |
-1.82 |
0.344 |
|
|
|
|
|
| 14 |
A |
A |
|
1484 |
1479 |
4.8 |
1.003 |
|
1.079 |
1.069 |
0.010 |
1.010 |
|
2.60 |
4.35 |
-1.74 |
0.599 |
|
|
|
|
|
| 15 |
A |
A |
|
1477 |
1475 |
2.8 |
1.002 |
|
1.043 |
1.046 |
-0.003 |
0.997 |
|
4.84 |
5.95 |
-1.11 |
0.813 |
|
|
|
|
|
| 16 |
A |
A |
|
1471 |
1463 |
7.3 |
1.005 |
|
1.073 |
1.075 |
-0.002 |
0.998 |
|
0.32 |
1.45 |
-1.13 |
0.221 |
|
|
|
|
|
| 17 |
A |
A |
|
1465 |
1460 |
5.1 |
1.004 |
|
1.088 |
1.083 |
0.005 |
1.004 |
|
1.09 |
1.76 |
-0.68 |
0.616 |
|
|
|
|
|
| 18 |
A |
A |
|
1462 |
1450 |
11.7 |
1.008 |
|
1.090 |
1.089 |
0.000 |
1.000 |
|
0.40 |
1.88 |
-1.48 |
0.214 |
|
|
|
|
|
| 19 |
A |
A |
|
1407 |
1385 |
21.7 |
1.016 |
|
1.297 |
1.265 |
0.032 |
1.025 |
|
2.51 |
4.94 |
-2.43 |
0.509 |
|
|
|
|
|
| 20 |
A |
A |
|
1385 |
1358 |
27.2 |
1.020 |
|
1.525 |
1.623 |
-0.098 |
0.939 |
|
0.07 |
0.24 |
-0.17 |
0.282 |
|
|
|
|
|
| 21 |
A |
A |
|
1328 |
1306 |
22.1 |
1.017 |
|
1.375 |
1.357 |
0.018 |
1.013 |
|
5.61 |
4.51 |
1.10 |
1.243 |
|
|
|
|
|
| 22 |
A |
A |
|
1292 |
1266 |
26.1 |
1.021 |
|
1.459 |
1.283 |
0.175 |
1.137 |
|
1.10 |
0.29 |
0.81 |
3.741 |
|
|
|
|
|
| 23 |
A |
A |
|
1285 |
1250 |
35.1 |
1.028 |
|
1.433 |
1.579 |
-0.145 |
0.908 |
|
1.61 |
2.06 |
-0.46 |
0.779 |
|
|
|
|
|
| 24 |
A |
A |
|
1271 |
1244 |
27.1 |
1.022 |
|
1.307 |
1.438 |
-0.132 |
0.908 |
|
0.28 |
0.81 |
-0.53 |
0.346 |
|
|
|
|
|
| 25 |
A |
A |
|
1254 |
1222 |
32.2 |
1.026 |
|
1.341 |
1.292 |
0.048 |
1.037 |
|
0.01 |
0.08 |
-0.06 |
0.173 |
|
|
|
|
|
| 26 |
A |
A |
|
1243 |
1215 |
28.6 |
1.024 |
|
1.272 |
1.334 |
-0.061 |
0.954 |
|
0.08 |
0.00 |
0.08 |
18.822 |
|
|
|
|
|
| 27 |
A |
A |
|
1222 |
1211 |
11.0 |
1.009 |
|
1.344 |
1.375 |
-0.031 |
0.977 |
|
0.10 |
0.19 |
-0.09 |
0.534 |
|
|
|
|
|
| 28 |
A |
A |
|
1183 |
1158 |
24.4 |
1.021 |
|
1.271 |
2.066 |
-0.795 |
0.615 |
|
0.71 |
0.16 |
0.55 |
4.412 |
|
|
|
|
|
| 29 |
A |
A |
|
1170 |
1152 |
17.9 |
1.016 |
|
2.102 |
1.406 |
0.696 |
1.495 |
|
0.04 |
0.92 |
-0.88 |
0.043 |
|
|
|
|
|
| 30 |
A |
A |
|
1114 |
1101 |
13.5 |
1.012 |
|
1.487 |
1.418 |
0.069 |
1.049 |
|
0.70 |
1.18 |
-0.48 |
0.595 |
|
|
|
|
|
| 31 |
A |
A |
|
1039 |
1058 |
-18.6 |
0.982 |
|
2.052 |
2.074 |
-0.022 |
0.989 |
|
0.04 |
0.09 |
-0.05 |
0.467 |
|
|
|
|
|
| 32 |
A |
A |
|
1002 |
1003 |
-0.6 |
0.999 |
|
1.312 |
2.016 |
-0.704 |
0.651 |
|
0.24 |
0.08 |
0.15 |
2.835 |
|
|
|
|
|
| 33 |
A |
A |
|
974 |
977 |
-2.7 |
0.997 |
|
1.369 |
1.440 |
-0.071 |
0.951 |
|
0.45 |
0.26 |
0.18 |
1.694 |
|
|
|
|
|
| 34 |
A |
A |
|
956 |
970 |
-14.8 |
0.985 |
|
2.275 |
1.360 |
0.915 |
1.673 |
|
1.32 |
3.45 |
-2.12 |
0.384 |
|
|
|
|
|
| 35 |
A |
A |
|
924 |
933 |
-9.1 |
0.990 |
|
2.233 |
2.234 |
-0.002 |
0.999 |
|
0.24 |
0.40 |
-0.16 |
0.608 |
|
|
|
|
|
| 36 |
A |
A |
|
905 |
912 |
-6.9 |
0.992 |
|
2.063 |
1.904 |
0.159 |
1.084 |
|
1.89 |
1.61 |
0.28 |
1.176 |
|
|
|
|
|
| 37 |
A |
A |
|
897 |
902 |
-4.9 |
0.995 |
|
1.912 |
1.805 |
0.107 |
1.059 |
|
0.99 |
1.18 |
-0.19 |
0.842 |
|
|
|
|
|
| 38 |
A |
A |
|
839 |
850 |
-10.8 |
0.987 |
|
2.101 |
1.884 |
0.217 |
1.115 |
|
0.59 |
0.94 |
-0.35 |
0.628 |
|
|
|
|
|
| 39 |
A |
A |
|
788 |
802 |
-13.4 |
0.983 |
|
1.487 |
1.668 |
-0.181 |
0.892 |
|
0.28 |
0.39 |
-0.11 |
0.728 |
|
|
|
|
|
| 40 |
A |
A |
|
747 |
754 |
-6.2 |
0.992 |
|
1.314 |
1.316 |
-0.002 |
0.999 |
|
0.10 |
0.37 |
-0.27 |
0.276 |
|
|
|
|
|
| 41 |
A |
A |
|
730 |
738 |
-8.1 |
0.989 |
|
1.485 |
1.319 |
0.166 |
1.126 |
|
1.10 |
1.90 |
-0.80 |
0.581 |
|
|
|
|
|
| 42 |
A |
A |
|
660 |
644 |
15.4 |
1.024 |
|
1.513 |
1.617 |
-0.104 |
0.936 |
|
1.70 |
3.56 |
-1.86 |
0.477 |
|
|
|
|
|
| 43 |
A |
A |
|
402 |
406 |
-3.1 |
0.992 |
|
2.360 |
2.314 |
0.046 |
1.020 |
|
0.06 |
0.15 |
-0.09 |
0.394 |
|
|
|
|
|
| 44 |
A |
A |
|
348 |
353 |
-5.4 |
0.985 |
|
2.069 |
2.049 |
0.020 |
1.010 |
|
0.09 |
0.21 |
-0.12 |
0.410 |
|
|
|
|
|
| 45 |
A |
A |
|
235 |
242 |
-7.2 |
0.970 |
|
1.558 |
1.439 |
0.118 |
1.082 |
|
0.04 |
0.08 |
-0.03 |
0.565 |
|
|
|
|
|
| 46 |
A |
A |
|
204 |
211 |
-6.8 |
0.968 |
|
1.522 |
1.701 |
-0.179 |
0.895 |
|
0.02 |
0.04 |
-0.02 |
0.481 |
|
|
|
|
|
| 47 |
A |
A |
|
124 |
163 |
-38.4 |
0.764 |
|
1.713 |
1.719 |
-0.006 |
0.996 |
|
0.00 |
0.02 |
-0.02 |
0.210 |
|
|
|
|
|
| 48 |
A |
A |
|
100 |
115 |
-14.6 |
0.873 |
|
2.078 |
2.032 |
0.046 |
1.022 |
|
0.00 |
0.00 |
0.00 |
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.