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S1C2
Vibrational Frequencies calculated at MP3=FULL/6-31G**
Geometric Data calculated at MP3=FULL/6-31G**
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
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S1C1
Energy calculated at MP3=FULL/6-31G**
| hartrees |
Energy at 0K | -260.358279 |
Energy at 298.15K | -260.363365 |
HF Energy | -259.643436 |
Nuclear repulsion energy | 127.618421 |
The energy at 298.15K was derived from the energy at 0K
and an integrated heat capacity that used the calculated vibrational frequencies.
Vibrational Frequencies calculated at MP3=FULL/6-31G**
Mode Number |
Symmetry |
Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P |
Dep U |
1 |
A' |
3654 |
3654 |
36.74 |
|
|
|
2 |
A' |
1679 |
1679 |
79.41 |
|
|
|
3 |
A' |
1509 |
1509 |
199.80 |
|
|
|
4 |
A' |
1084 |
1084 |
15.24 |
|
|
|
5 |
A' |
858 |
858 |
222.50 |
|
|
|
6 |
A' |
753 |
753 |
83.42 |
|
|
|
7 |
A' |
680 |
680 |
54.55 |
|
|
|
8 |
A" |
3790 |
3790 |
50.91 |
|
|
|
9 |
A" |
1840 |
1840 |
356.63 |
|
|
|
10 |
A" |
1304 |
1304 |
56.49 |
|
|
|
11 |
A" |
585 |
585 |
1.93 |
|
|
|
12 |
A" |
417 |
417 |
33.39 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 9076.6 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 9076.6 cm
-1
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.
Geometric Data calculated at MP3=FULL/6-31G**
Point Group is Cs
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
N1 |
0.080 |
-1.243 |
0.000 |
N2 |
0.005 |
0.141 |
0.000 |
O3 |
0.005 |
0.681 |
1.091 |
O4 |
0.005 |
0.681 |
-1.091 |
H5 |
-0.337 |
-1.589 |
-0.850 |
H6 |
-0.337 |
-1.589 |
0.850 |
Atom - Atom Distances (Å)
|
N1 |
N2 |
O3 |
O4 |
H5 |
H6 |
N1 | | 1.3866 | 2.2133 | 2.2133 | 1.0078 | 1.0078 |
N2 | 1.3866 | | 1.2173 | 1.2173 | 1.9579 | 1.9579 | O3 | 2.2133 | 1.2173 | | 2.1822 | 3.0062 | 2.3082 | O4 | 2.2133 | 1.2173 | 2.1822 | | 2.3082 | 3.0062 | H5 | 1.0078 | 1.9579 | 3.0062 | 2.3082 | | 1.6999 | H6 | 1.0078 | 1.9579 | 2.3082 | 3.0062 | 1.6999 | |
More geometry information
Calculated Bond Angles
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
N1 |
N2 |
O3 |
116.274 |
|
N1 |
N2 |
O4 |
116.274 |
N2 |
N1 |
H5 |
108.679 |
|
N2 |
N1 |
H6 |
108.679 |
O3 |
N2 |
O4 |
127.371 |
|
H5 |
N1 |
H6 |
115.002 |
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability