Compare vibrational frequencies for two calculations
for HCONH2CN2H4 (formamide aminomethanimine dimer)
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 |
|
3537 |
3519 |
18.1 |
1.005 |
|
1.095 |
1.089 |
0.005 |
1.005 |
|
107.74 |
99.13 |
8.61 |
1.087 |
|
|
|
|
|
| 2 |
A |
A |
|
3530 |
3502 |
27.1 |
1.008 |
|
1.091 |
1.087 |
0.004 |
1.004 |
|
106.49 |
90.92 |
15.57 |
1.171 |
|
|
|
|
|
| 3 |
A |
A |
|
3391 |
3348 |
42.8 |
1.013 |
|
1.077 |
1.077 |
0.000 |
1.000 |
|
2.19 |
4.62 |
-2.43 |
0.474 |
|
|
|
|
|
| 4 |
A |
A |
|
3359 |
3262 |
96.8 |
1.030 |
|
1.059 |
1.064 |
-0.005 |
0.995 |
|
393.21 |
627.05 |
-233.85 |
0.627 |
|
|
|
|
|
| 5 |
A |
A |
|
3265 |
3112 |
152.2 |
1.049 |
|
1.066 |
1.072 |
-0.005 |
0.995 |
|
424.33 |
599.59 |
-175.26 |
0.708 |
|
|
|
|
|
| 6 |
A |
A |
|
2945 |
2955 |
-10.9 |
0.996 |
|
1.091 |
1.091 |
0.001 |
1.001 |
|
78.82 |
78.91 |
-0.09 |
0.999 |
|
|
|
|
|
| 7 |
A |
A |
|
2889 |
2881 |
8.3 |
1.003 |
|
1.089 |
1.088 |
0.000 |
1.000 |
|
149.62 |
164.99 |
-15.37 |
0.907 |
|
|
|
|
|
| 8 |
A |
A |
|
1766 |
1723 |
42.5 |
1.025 |
|
5.067 |
4.292 |
0.775 |
1.181 |
|
745.82 |
490.53 |
255.29 |
1.520 |
|
|
|
|
|
| 9 |
A |
A |
|
1706 |
1684 |
22.0 |
1.013 |
|
2.357 |
2.227 |
0.131 |
1.059 |
|
172.64 |
94.14 |
78.50 |
1.834 |
|
|
|
|
|
| 10 |
A |
A |
|
1647 |
1608 |
38.7 |
1.024 |
|
1.359 |
1.427 |
-0.068 |
0.952 |
|
24.34 |
6.54 |
17.80 |
3.721 |
|
|
|
|
|
| 11 |
A |
A |
|
1632 |
1597 |
34.4 |
1.022 |
|
1.384 |
1.422 |
-0.038 |
0.973 |
|
23.94 |
10.66 |
13.28 |
2.246 |
|
|
|
|
|
| 12 |
A |
A |
|
1423 |
1381 |
42.0 |
1.030 |
|
1.805 |
1.970 |
-0.165 |
0.916 |
|
55.51 |
30.57 |
24.94 |
1.816 |
|
|
|
|
|
| 13 |
A |
A |
|
1407 |
1376 |
31.3 |
1.023 |
|
1.289 |
1.253 |
0.036 |
1.029 |
|
22.48 |
9.91 |
12.57 |
2.268 |
|
|
|
|
|
| 14 |
A |
A |
|
1326 |
1328 |
-2.1 |
0.998 |
|
1.405 |
1.384 |
0.020 |
1.015 |
|
41.94 |
25.00 |
16.93 |
1.677 |
|
|
|
|
|
| 15 |
A |
A |
|
1297 |
1302 |
-5.0 |
0.996 |
|
2.480 |
2.723 |
-0.243 |
0.911 |
|
149.41 |
91.54 |
57.87 |
1.632 |
|
|
|
|
|
| 16 |
A |
A |
|
1126 |
1115 |
11.5 |
1.010 |
|
1.217 |
1.257 |
-0.041 |
0.968 |
|
90.28 |
74.56 |
15.73 |
1.211 |
|
|
|
|
|
| 17 |
A |
A |
|
1089 |
1081 |
8.4 |
1.008 |
|
1.632 |
1.600 |
0.032 |
1.020 |
|
17.42 |
5.08 |
12.34 |
3.428 |
|
|
|
|
|
| 18 |
A |
A |
|
1082 |
1061 |
21.3 |
1.020 |
|
1.599 |
1.511 |
0.087 |
1.058 |
|
0.55 |
1.46 |
-0.91 |
0.378 |
|
|
|
|
|
| 19 |
A |
A |
|
1074 |
1017 |
56.7 |
1.056 |
|
1.515 |
1.335 |
0.180 |
1.135 |
|
0.66 |
14.13 |
-13.47 |
0.046 |
|
|
|
|
|
| 20 |
A |
A |
|
1068 |
1001 |
66.5 |
1.066 |
|
1.469 |
1.307 |
0.162 |
1.124 |
|
9.20 |
0.57 |
8.63 |
16.205 |
|
|
|
|
|
| 21 |
A |
A |
|
805 |
841 |
-35.3 |
0.958 |
|
1.168 |
1.252 |
-0.083 |
0.933 |
|
206.66 |
124.73 |
81.93 |
1.657 |
|
|
|
|
|
| 22 |
A |
A |
|
776 |
772 |
3.5 |
1.005 |
|
1.314 |
1.370 |
-0.056 |
0.959 |
|
30.50 |
6.77 |
23.73 |
4.506 |
|
|
|
|
|
| 23 |
A |
A |
|
686 |
729 |
-43.5 |
0.940 |
|
1.090 |
1.069 |
0.021 |
1.020 |
|
160.75 |
199.32 |
-38.56 |
0.807 |
|
|
|
|
|
| 24 |
A |
A |
|
606 |
606 |
-0.7 |
0.999 |
|
2.937 |
3.131 |
-0.194 |
0.938 |
|
19.01 |
11.23 |
7.78 |
1.693 |
|
|
|
|
|
| 25 |
A |
A |
|
558 |
557 |
1.3 |
1.002 |
|
2.577 |
2.651 |
-0.074 |
0.972 |
|
9.37 |
6.94 |
2.43 |
1.349 |
|
|
|
|
|
| 26 |
A |
A |
|
435 |
450 |
-15.0 |
0.967 |
|
1.165 |
1.167 |
-0.001 |
0.999 |
|
145.98 |
123.87 |
22.11 |
1.178 |
|
|
|
|
|
| 27 |
A |
A |
|
341 |
372 |
-31.1 |
0.916 |
|
1.173 |
1.159 |
0.014 |
1.012 |
|
169.36 |
145.18 |
24.18 |
1.167 |
|
|
|
|
|
| 28 |
A |
A |
|
177 |
216 |
-39.4 |
0.818 |
|
3.814 |
3.831 |
-0.017 |
0.996 |
|
56.16 |
65.17 |
-9.01 |
0.862 |
|
|
|
|
|
| 29 |
A |
A |
|
147 |
168 |
-21.1 |
0.875 |
|
2.479 |
7.170 |
-4.691 |
0.346 |
|
4.55 |
2.39 |
2.15 |
1.900 |
|
|
|
|
|
| 30 |
A |
A |
|
138 |
156 |
-18.3 |
0.883 |
|
4.854 |
2.663 |
2.191 |
1.823 |
|
2.60 |
5.40 |
-2.80 |
0.481 |
|
|
|
|
|
| 31 |
A |
A |
|
130 |
141 |
-10.4 |
0.926 |
|
4.541 |
3.893 |
0.648 |
1.166 |
|
11.30 |
4.17 |
7.13 |
2.710 |
|
|
|
|
|
| 32 |
A |
A |
|
108 |
116 |
-8.2 |
0.929 |
|
2.081 |
2.116 |
-0.035 |
0.984 |
|
120.79 |
95.23 |
25.57 |
1.269 |
|
|
|
|
|
| 33 |
A |
A |
|
51 |
53 |
-2.2 |
0.958 |
|
5.647 |
5.482 |
0.165 |
1.030 |
|
8.81 |
9.86 |
-1.05 |
0.894 |
|
|
|
|
|
| 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.