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S1C2
Vibrational Frequencies calculated at MP2/3-21G
Geometric Data calculated at MP2/3-21G
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
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S1C1
Energy calculated at MP2/3-21G
| hartrees |
Energy at 0K | -258.644897 |
Energy at 298.15K | -258.649640 |
HF Energy | -258.126443 |
Nuclear repulsion energy | 120.872934 |
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 MP2/3-21G
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' |
3430 |
3274 |
18.21 |
|
|
|
2 |
A' |
1648 |
1573 |
48.56 |
|
|
|
3 |
A' |
1240 |
1184 |
115.50 |
|
|
|
4 |
A' |
950 |
907 |
103.60 |
|
|
|
5 |
A' |
759 |
725 |
213.82 |
|
|
|
6 |
A' |
640 |
611 |
28.51 |
|
|
|
7 |
A' |
578 |
551 |
34.48 |
|
|
|
8 |
A" |
3585 |
3422 |
27.07 |
|
|
|
9 |
A" |
1736 |
1657 |
12.93 |
|
|
|
10 |
A" |
1256 |
1199 |
13.50 |
|
|
|
11 |
A" |
491 |
469 |
7.46 |
|
|
|
12 |
A" |
319 |
305 |
38.75 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 8316.7 cm
-1
Scaled (by 0.9545) Zero Point Vibrational Energy (zpe) 7938.3 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 MP2/3-21G
Point Group is Cs
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
N1 |
0.083 |
-1.318 |
0.000 |
N2 |
0.006 |
0.153 |
0.000 |
O3 |
0.006 |
0.713 |
1.163 |
O4 |
0.006 |
0.713 |
-1.163 |
H5 |
-0.363 |
-1.629 |
-0.866 |
H6 |
-0.363 |
-1.629 |
0.866 |
Atom - Atom Distances (Å)
|
N1 |
N2 |
O3 |
O4 |
H5 |
H6 |
N1 | | 1.4724 | 2.3415 | 2.3415 | 1.0224 | 1.0224 |
N2 | 1.4724 | | 1.2910 | 1.2910 | 2.0154 | 2.0154 | O3 | 2.3415 | 1.2910 | | 2.3261 | 3.1209 | 2.3900 | O4 | 2.3415 | 1.2910 | 2.3261 | | 2.3900 | 3.1209 | H5 | 1.0224 | 2.0154 | 3.1209 | 2.3900 | | 1.7316 | H6 | 1.0224 | 2.0154 | 2.3900 | 3.1209 | 1.7316 | |
More geometry information
Calculated Bond Angles
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
N1 |
N2 |
O3 |
115.691 |
|
N1 |
N2 |
O4 |
115.691 |
N2 |
N1 |
H5 |
106.370 |
|
N2 |
N1 |
H6 |
106.370 |
O3 |
N2 |
O4 |
128.543 |
|
H5 |
N1 |
H6 |
115.733 |
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability