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S1C2
Vibrational Frequencies calculated at CID/6-31G*
Geometric Data calculated at CID/6-31G*
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
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S1C1
Energy calculated at CID/6-31G*
| hartrees |
Energy at 0K | -260.240042 |
Energy at 298.15K | -260.245185 |
HF Energy | -259.637673 |
Nuclear repulsion energy | 128.443860 |
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 CID/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' |
3673 |
3393 |
46.35 |
|
|
|
2 |
A' |
1717 |
1586 |
90.59 |
|
|
|
3 |
A' |
1554 |
1435 |
218.86 |
|
|
|
4 |
A' |
1116 |
1031 |
15.83 |
|
|
|
5 |
A' |
882 |
815 |
203.46 |
|
|
|
6 |
A' |
778 |
719 |
113.41 |
|
|
|
7 |
A' |
701 |
647 |
69.36 |
|
|
|
8 |
A" |
3806 |
3516 |
65.01 |
|
|
|
9 |
A" |
1865 |
1723 |
414.18 |
|
|
|
10 |
A" |
1335 |
1233 |
63.91 |
|
|
|
11 |
A" |
605 |
559 |
1.83 |
|
|
|
12 |
A" |
439 |
405 |
34.78 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 9235.3 cm
-1
Scaled (by 0.9237) Zero Point Vibrational Energy (zpe) 8530.7 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 CID/6-31G*
Point Group is Cs
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
N1 |
0.073 |
-1.233 |
0.000 |
N2 |
0.006 |
0.140 |
0.000 |
O3 |
0.006 |
0.677 |
1.083 |
O4 |
0.006 |
0.677 |
-1.083 |
H5 |
-0.330 |
-1.589 |
-0.853 |
H6 |
-0.330 |
-1.589 |
0.853 |
Atom - Atom Distances (Å)
|
N1 |
N2 |
O3 |
O4 |
H5 |
H6 |
N1 | | 1.3744 | 2.1969 | 2.1969 | 1.0077 | 1.0077 |
N2 | 1.3744 | | 1.2091 | 1.2091 | 1.9563 | 1.9563 | O3 | 2.1969 | 1.2091 | | 2.1663 | 2.9989 | 2.3021 | O4 | 2.1969 | 1.2091 | 2.1663 | | 2.3021 | 2.9989 | H5 | 1.0077 | 1.9563 | 2.9989 | 2.3021 | | 1.7052 | H6 | 1.0077 | 1.9563 | 2.3021 | 2.9989 | 1.7052 | |
More geometry information
Calculated Bond Angles
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
N1 |
N2 |
O3 |
116.352 |
|
N1 |
N2 |
O4 |
116.352 |
N2 |
N1 |
H5 |
109.452 |
|
N2 |
N1 |
H6 |
109.452 |
O3 |
N2 |
O4 |
127.229 |
|
H5 |
N1 |
H6 |
115.576 |
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability