Compare vibrational frequencies for two calculations
for N(CH3)2CONH2 (Urea, N,N-dimethyl-)
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 |
|
3541 |
3491 |
50.5 |
1.014 |
|
1.101 |
1.098 |
0.003 |
1.003 |
|
38.91 |
27.59 |
11.33 |
1.411 |
|
|
|
|
|
| 2 |
A |
A |
|
3440 |
3381 |
58.2 |
1.017 |
|
1.049 |
1.048 |
0.000 |
1.000 |
|
37.74 |
26.70 |
11.03 |
1.413 |
|
|
|
|
|
| 3 |
A |
A |
|
3029 |
3065 |
-36.6 |
0.988 |
|
1.097 |
1.099 |
-0.002 |
0.998 |
|
4.50 |
0.10 |
4.40 |
46.089 |
|
|
|
|
|
| 4 |
A |
A |
|
2977 |
3035 |
-57.2 |
0.981 |
|
1.099 |
1.103 |
-0.004 |
0.996 |
|
29.27 |
6.60 |
22.66 |
4.431 |
|
|
|
|
|
| 5 |
A |
A |
|
2932 |
2983 |
-51.0 |
0.983 |
|
1.097 |
1.095 |
0.002 |
1.002 |
|
44.71 |
8.14 |
36.57 |
5.492 |
|
|
|
|
|
| 6 |
A |
A |
|
2924 |
2976 |
-51.7 |
0.983 |
|
1.106 |
1.104 |
0.002 |
1.001 |
|
56.21 |
49.79 |
6.43 |
1.129 |
|
|
|
|
|
| 7 |
A |
A |
|
2880 |
2913 |
-33.2 |
0.989 |
|
1.042 |
1.037 |
0.005 |
1.005 |
|
37.50 |
56.59 |
-19.09 |
0.663 |
|
|
|
|
|
| 8 |
A |
A |
|
2871 |
2896 |
-24.4 |
0.992 |
|
1.045 |
1.045 |
0.000 |
1.000 |
|
78.69 |
51.19 |
27.51 |
1.537 |
|
|
|
|
|
| 9 |
A |
A |
|
1751 |
1714 |
36.3 |
1.021 |
|
6.836 |
6.683 |
0.152 |
1.023 |
|
520.64 |
359.78 |
160.86 |
1.447 |
|
|
|
|
|
| 10 |
A |
A |
|
1625 |
1587 |
38.2 |
1.024 |
|
1.231 |
1.208 |
0.024 |
1.020 |
|
168.26 |
143.44 |
24.82 |
1.173 |
|
|
|
|
|
| 11 |
A |
A |
|
1506 |
1505 |
0.9 |
1.001 |
|
1.200 |
1.251 |
-0.051 |
0.959 |
|
84.62 |
49.71 |
34.91 |
1.702 |
|
|
|
|
|
| 12 |
A |
A |
|
1493 |
1483 |
10.1 |
1.007 |
|
1.054 |
1.052 |
0.002 |
1.002 |
|
2.13 |
15.61 |
-13.48 |
0.136 |
|
|
|
|
|
| 13 |
A |
A |
|
1484 |
1474 |
10.9 |
1.007 |
|
1.097 |
1.058 |
0.040 |
1.038 |
|
3.68 |
14.81 |
-11.13 |
0.248 |
|
|
|
|
|
| 14 |
A |
A |
|
1478 |
1471 |
6.9 |
1.005 |
|
1.052 |
1.052 |
0.001 |
1.001 |
|
9.28 |
12.92 |
-3.64 |
0.718 |
|
|
|
|
|
| 15 |
A |
A |
|
1470 |
1444 |
26.4 |
1.018 |
|
1.180 |
1.430 |
-0.250 |
0.825 |
|
49.38 |
83.54 |
-34.17 |
0.591 |
|
|
|
|
|
| 16 |
A |
A |
|
1430 |
1399 |
31.4 |
1.022 |
|
1.162 |
1.396 |
-0.234 |
0.832 |
|
7.54 |
68.25 |
-60.71 |
0.110 |
|
|
|
|
|
| 17 |
A |
A |
|
1408 |
1396 |
12.3 |
1.009 |
|
2.603 |
1.536 |
1.067 |
1.695 |
|
263.58 |
80.23 |
183.36 |
3.285 |
|
|
|
|
|
| 18 |
A |
A |
|
1278 |
1265 |
13.7 |
1.011 |
|
4.366 |
6.099 |
-1.733 |
0.716 |
|
35.44 |
33.64 |
1.80 |
1.053 |
|
|
|
|
|
| 19 |
A |
A |
|
1250 |
1231 |
18.6 |
1.015 |
|
2.146 |
2.132 |
0.014 |
1.007 |
|
33.31 |
48.07 |
-14.75 |
0.693 |
|
|
|
|
|
| 20 |
A |
A |
|
1146 |
1134 |
12.1 |
1.011 |
|
1.339 |
1.329 |
0.011 |
1.008 |
|
9.68 |
3.57 |
6.11 |
2.709 |
|
|
|
|
|
| 21 |
A |
A |
|
1112 |
1097 |
14.5 |
1.013 |
|
1.223 |
1.220 |
0.003 |
1.002 |
|
1.99 |
4.43 |
-2.43 |
0.450 |
|
|
|
|
|
| 22 |
A |
A |
|
1095 |
1075 |
20.7 |
1.019 |
|
1.577 |
1.556 |
0.021 |
1.013 |
|
46.59 |
72.32 |
-25.72 |
0.644 |
|
|
|
|
|
| 23 |
A |
A |
|
1061 |
1052 |
8.4 |
1.008 |
|
1.539 |
1.358 |
0.181 |
1.133 |
|
31.41 |
9.07 |
22.34 |
3.462 |
|
|
|
|
|
| 24 |
A |
A |
|
1007 |
998 |
9.3 |
1.009 |
|
2.254 |
2.238 |
0.016 |
1.007 |
|
24.98 |
26.82 |
-1.84 |
0.931 |
|
|
|
|
|
| 25 |
A |
A |
|
788 |
756 |
32.2 |
1.043 |
|
8.214 |
2.864 |
5.350 |
2.868 |
|
100.66 |
147.13 |
-46.47 |
0.684 |
|
|
|
|
|
| 26 |
A |
A |
|
750 |
743 |
7.5 |
1.010 |
|
3.548 |
4.124 |
-0.576 |
0.860 |
|
5.58 |
4.91 |
0.67 |
1.136 |
|
|
|
|
|
| 27 |
A |
A |
|
588 |
608 |
-20.8 |
0.966 |
|
4.105 |
1.696 |
2.409 |
2.421 |
|
21.82 |
149.99 |
-128.17 |
0.145 |
|
|
|
|
|
| 28 |
A |
A |
|
552 |
568 |
-15.5 |
0.973 |
|
1.325 |
5.400 |
-4.074 |
0.245 |
|
180.54 |
10.16 |
170.38 |
17.773 |
|
|
|
|
|
| 29 |
A |
A |
|
501 |
488 |
12.8 |
1.026 |
|
3.025 |
3.242 |
-0.216 |
0.933 |
|
5.79 |
9.55 |
-3.76 |
0.606 |
|
|
|
|
|
| 30 |
A |
A |
|
403 |
428 |
-24.7 |
0.942 |
|
1.914 |
1.166 |
0.748 |
1.642 |
|
24.02 |
29.54 |
-5.52 |
0.813 |
|
|
|
|
|
| 31 |
A |
A |
|
387 |
376 |
11.0 |
1.029 |
|
1.320 |
2.101 |
-0.781 |
0.628 |
|
68.65 |
15.23 |
53.42 |
4.507 |
|
|
|
|
|
| 32 |
A |
A |
|
310 |
307 |
2.7 |
1.009 |
|
3.019 |
2.965 |
0.054 |
1.018 |
|
10.21 |
7.57 |
2.63 |
1.348 |
|
|
|
|
|
| 33 |
A |
A |
|
213 |
179 |
34.4 |
1.192 |
|
2.180 |
1.460 |
0.720 |
1.493 |
|
14.26 |
6.33 |
7.93 |
2.252 |
|
|
|
|
|
| 34 |
A |
A |
|
133 |
154 |
-20.8 |
0.865 |
|
1.304 |
1.297 |
0.007 |
1.005 |
|
2.32 |
1.73 |
0.59 |
1.342 |
|
|
|
|
|
| 35 |
A |
A |
|
95 |
128 |
-32.9 |
0.743 |
|
2.146 |
2.374 |
-0.228 |
0.904 |
|
6.56 |
6.35 |
0.21 |
1.033 |
|
|
|
|
|
| 36 |
A |
A |
|
40 |
59 |
-19.1 |
0.676 |
|
1.299 |
1.843 |
-0.545 |
0.705 |
|
3.70 |
1.59 |
2.11 |
2.331 |
|
|
|
|
|
| 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.