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S1C2
Vibrational Frequencies calculated at MP3/TZVP
Geometric Data calculated at MP3/TZVP
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
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S1C1
Energy calculated at MP3/TZVP
| hartrees |
Energy at 0K | -260.486273 |
Energy at 298.15K | -260.491366 |
HF Energy | -259.734562 |
Nuclear repulsion energy | 128.057389 |
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/TZVP
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' |
3608 |
3374 |
37.13 |
|
|
|
2 |
A' |
1661 |
1553 |
69.64 |
|
|
|
3 |
A' |
1470 |
1375 |
216.96 |
|
|
|
4 |
A' |
1073 |
1004 |
20.88 |
|
|
|
5 |
A' |
874 |
818 |
227.59 |
|
|
|
6 |
A' |
747 |
698 |
44.36 |
|
|
|
7 |
A' |
685 |
640 |
64.31 |
|
|
|
8 |
A" |
3733 |
3491 |
49.82 |
|
|
|
9 |
A" |
1786 |
1670 |
466.05 |
|
|
|
10 |
A" |
1300 |
1215 |
78.01 |
|
|
|
11 |
A" |
590 |
551 |
1.17 |
|
|
|
12 |
A" |
408 |
382 |
30.58 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 8966.7 cm
-1
Scaled (by 0.9352) Zero Point Vibrational Energy (zpe) 8385.6 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/TZVP
Point Group is Cs
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
N1 |
0.085 |
-1.246 |
0.000 |
N2 |
0.003 |
0.144 |
0.000 |
O3 |
0.003 |
0.682 |
1.081 |
O4 |
0.003 |
0.682 |
-1.081 |
H5 |
-0.330 |
-1.598 |
-0.849 |
H6 |
-0.330 |
-1.598 |
0.849 |
Atom - Atom Distances (Å)
|
N1 |
N2 |
O3 |
O4 |
H5 |
H6 |
N1 | | 1.3924 | 2.2122 | 2.2122 | 1.0087 | 1.0087 |
N2 | 1.3924 | | 1.2075 | 1.2075 | 1.9665 | 1.9665 | O3 | 2.2122 | 1.2075 | | 2.1617 | 3.0062 | 2.3162 | O4 | 2.2122 | 1.2075 | 2.1617 | | 2.3162 | 3.0062 | H5 | 1.0087 | 1.9665 | 3.0062 | 2.3162 | | 1.6990 | H6 | 1.0087 | 1.9665 | 2.3162 | 3.0062 | 1.6990 | |
More geometry information
Calculated Bond Angles
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
N1 |
N2 |
O3 |
116.430 |
|
N1 |
N2 |
O4 |
116.430 |
N2 |
N1 |
H5 |
108.917 |
|
N2 |
N1 |
H6 |
108.917 |
O3 |
N2 |
O4 |
127.042 |
|
H5 |
N1 |
H6 |
114.735 |
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability