Compare vibrational frequencies for two calculations
for C6N4- (tetracyanoethylene anion)
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 |
|
2210 |
2869 |
-659.3 |
0.770 |
|
12.680 |
12.750 |
-0.070 |
0.995 |
|
0.00 |
0.00 |
0.00 |
|
|
|
|
|
|
| 2 |
Ag |
Ag |
|
1433 |
1430 |
3.0 |
1.002 |
|
12.074 |
12.058 |
0.017 |
1.001 |
|
0.00 |
0.00 |
0.00 |
|
|
|
|
|
|
| 3 |
Ag |
Ag |
|
621 |
628 |
-6.8 |
0.989 |
|
12.355 |
12.420 |
-0.065 |
0.995 |
|
0.00 |
0.00 |
0.00 |
|
|
|
|
|
|
| 4 |
Ag |
Ag |
|
511 |
526 |
-15.1 |
0.971 |
|
12.812 |
12.710 |
0.102 |
1.008 |
|
0.00 |
0.00 |
0.00 |
|
|
|
|
|
|
| 5 |
Ag |
Ag |
|
128 |
123 |
5.3 |
1.043 |
|
13.859 |
13.838 |
0.021 |
1.002 |
|
0.00 |
0.00 |
0.00 |
|
|
|
|
|
|
| 6 |
Au |
Au |
|
459 |
489 |
-30.2 |
0.938 |
|
12.340 |
12.348 |
-0.007 |
0.999 |
|
0.00 |
0.00 |
0.00 |
|
|
|
|
|
|
| 7 |
Au |
Au |
|
44 |
33 |
10.3 |
1.307 |
|
13.567 |
13.558 |
0.009 |
1.001 |
|
0.00 |
0.00 |
0.00 |
|
|
|
|
|
|
| 8 |
B1g |
B1g |
|
459 |
493 |
-34.1 |
0.931 |
|
12.370 |
12.365 |
0.005 |
1.000 |
|
0.00 |
0.00 |
0.00 |
|
|
|
|
|
|
| 9 |
B1u |
B1u |
|
2201 |
3109 |
-908.1 |
0.708 |
|
12.682 |
12.792 |
-0.110 |
0.991 |
|
0.57 |
71260.12 |
-71259.55 |
0.000 |
|
|
|
|
|
| 10 |
B1u |
B1u |
|
948 |
986 |
-38.6 |
0.961 |
|
12.344 |
12.275 |
0.069 |
1.006 |
|
28.95 |
222.43 |
-193.48 |
0.130 |
|
|
|
|
|
| 11 |
B1u |
B1u |
|
607 |
615 |
-8.3 |
0.986 |
|
12.437 |
12.412 |
0.025 |
1.002 |
|
1.78 |
5.91 |
-4.13 |
0.302 |
|
|
|
|
|
| 12 |
B1u |
B1u |
|
156 |
157 |
-1.4 |
0.991 |
|
13.434 |
13.423 |
0.011 |
1.001 |
|
9.34 |
46.76 |
-37.42 |
0.200 |
|
|
|
|
|
| 13 |
B2g |
B2g |
|
570 |
477 |
92.4 |
1.194 |
|
12.134 |
12.370 |
-0.236 |
0.981 |
|
0.00 |
0.00 |
0.00 |
|
|
|
|
|
|
| 14 |
B2g |
B2g |
|
258 |
103i |
361.4 |
-2.498 |
|
12.434 |
12.199 |
0.235 |
1.019 |
|
0.00 |
0.00 |
0.00 |
|
|
|
|
|
|
| 15 |
B2u |
B2u |
|
2139 |
2927 |
-788.6 |
0.731 |
|
12.707 |
12.741 |
-0.034 |
0.997 |
|
246.27 |
4226.51 |
-3980.24 |
0.058 |
|
|
|
|
|
| 16 |
B2u |
B2u |
|
1116 |
1168 |
-52.0 |
0.956 |
|
12.349 |
12.325 |
0.024 |
1.002 |
|
8.80 |
11.84 |
-3.05 |
0.743 |
|
|
|
|
|
| 17 |
B2u |
B2u |
|
472 |
484 |
-11.5 |
0.976 |
|
12.251 |
12.258 |
-0.007 |
0.999 |
|
2.89 |
4.68 |
-1.79 |
0.617 |
|
|
|
|
|
| 18 |
B2u |
B2u |
|
108 |
102 |
5.4 |
1.053 |
|
13.623 |
13.605 |
0.018 |
1.001 |
|
2.60 |
1.34 |
1.26 |
1.937 |
|
|
|
|
|
| 19 |
B3g |
B3g |
|
2132 |
2896 |
-764.1 |
0.736 |
|
12.718 |
12.745 |
-0.027 |
0.998 |
|
0.00 |
0.00 |
0.00 |
|
|
|
|
|
|
| 20 |
B3g |
B3g |
|
1224 |
1250 |
-26.8 |
0.979 |
|
12.180 |
12.209 |
-0.029 |
0.998 |
|
0.00 |
0.00 |
0.00 |
|
|
|
|
|
|
| 21 |
B3g |
B3g |
|
525 |
547 |
-21.9 |
0.960 |
|
12.498 |
12.442 |
0.057 |
1.005 |
|
0.00 |
0.00 |
0.00 |
|
|
|
|
|
|
| 22 |
B3g |
B3g |
|
257 |
259 |
-2.2 |
0.991 |
|
12.906 |
12.903 |
0.003 |
1.000 |
|
0.00 |
0.00 |
0.00 |
|
|
|
|
|
|
| 23 |
B3u |
B3u |
|
546 |
560 |
-13.4 |
0.976 |
|
12.200 |
12.242 |
-0.041 |
0.997 |
|
45.68 |
49.98 |
-4.30 |
0.914 |
|
|
|
|
|
| 24 |
B3u |
B3u |
|
138 |
112 |
26.7 |
1.239 |
|
12.821 |
12.776 |
0.045 |
1.004 |
|
21.36 |
17.74 |
3.63 |
1.204 |
|
|
|
|
|
| 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.