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S1C2
Vibrational Frequencies calculated at MP4/3-21G
Geometric Data calculated at MP4/3-21G
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
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S1C1
Energy calculated at MP4/3-21G
| hartrees |
Energy at 0K | -258.672811 |
Energy at 298.15K | -258.677413 |
HF Energy | -258.119759 |
Nuclear repulsion energy | 119.331859 |
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 MP4/3-21G
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' |
3349 |
3248 |
|
|
|
|
2 |
A' |
1625 |
1576 |
0.00 |
|
|
|
3 |
A' |
1167 |
1131 |
0.00 |
|
|
|
4 |
A' |
942 |
913 |
0.00 |
|
|
|
5 |
A' |
718 |
696 |
0.00 |
|
|
|
6 |
A' |
604 |
586 |
0.00 |
|
|
|
7 |
A' |
532 |
516 |
0.00 |
|
|
|
8 |
A" |
3499 |
3394 |
|
|
|
|
9 |
A" |
1553 |
1506 |
0.00 |
|
|
|
10 |
A" |
1209 |
1173 |
0.00 |
|
|
|
11 |
A" |
462 |
448 |
0.00 |
|
|
|
12 |
A" |
292 |
283 |
0.00 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 7975.3 cm
-1
Scaled (by 0.9698) Zero Point Vibrational Energy (zpe) 7734.4 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 MP4/3-21G
Point Group is Cs
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
N1 |
0.087 |
-1.342 |
0.000 |
N2 |
0.008 |
0.162 |
0.000 |
O3 |
0.008 |
0.720 |
1.179 |
O4 |
0.008 |
0.720 |
-1.179 |
H5 |
-0.391 |
-1.631 |
-0.863 |
H6 |
-0.391 |
-1.631 |
0.863 |
Atom - Atom Distances (Å)
|
N1 |
N2 |
O3 |
O4 |
H5 |
H6 |
N1 | | 1.5055 | 2.3767 | 2.3767 | 1.0284 | 1.0284 |
N2 | 1.5055 | | 1.3046 | 1.3046 | 2.0297 | 2.0297 | O3 | 2.3767 | 1.3046 | | 2.3577 | 3.1402 | 2.4061 | O4 | 2.3767 | 1.3046 | 2.3577 | | 2.4061 | 3.1402 | H5 | 1.0284 | 2.0297 | 3.1402 | 2.4061 | | 1.7268 | H6 | 1.0284 | 2.0297 | 2.4061 | 3.1402 | 1.7268 | |
More geometry information
Calculated Bond Angles
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
N1 |
N2 |
O3 |
115.321 |
|
N1 |
N2 |
O4 |
115.321 |
N2 |
N1 |
H5 |
104.883 |
|
N2 |
N1 |
H6 |
104.883 |
O3 |
N2 |
O4 |
129.283 |
|
H5 |
N1 |
H6 |
114.180 |
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability