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S1C2
Vibrational Frequencies calculated at CISD/6-31G
Geometric Data calculated at CISD/6-31G
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
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S1C1
Energy calculated at CISD/6-31G
| hartrees |
Energy at 0K | -259.927719 |
Energy at 298.15K | -259.932544 |
HF Energy | -259.490813 |
Nuclear repulsion energy | 125.523758 |
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 CISD/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' |
3685 |
3456 |
83.07 |
|
|
|
2 |
A' |
1691 |
1586 |
69.05 |
|
|
|
3 |
A' |
1378 |
1293 |
306.86 |
|
|
|
4 |
A' |
1035 |
971 |
8.86 |
|
|
|
5 |
A' |
753 |
706 |
20.34 |
|
|
|
6 |
A' |
693 |
650 |
22.22 |
|
|
|
7 |
A' |
379 |
356 |
479.45 |
|
|
|
8 |
A" |
3859 |
3619 |
99.16 |
|
|
|
9 |
A" |
1618 |
1518 |
266.26 |
|
|
|
10 |
A" |
1208 |
1133 |
92.67 |
|
|
|
11 |
A" |
580 |
544 |
0.50 |
|
|
|
12 |
A" |
465 |
436 |
12.44 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 8673.0 cm
-1
Scaled (by 0.9378) Zero Point Vibrational Energy (zpe) 8133.5 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 CISD/6-31G
Point Group is Cs
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
N1 |
0.040 |
-1.238 |
0.000 |
N2 |
0.002 |
0.126 |
0.000 |
O3 |
0.002 |
0.695 |
1.119 |
O4 |
0.002 |
0.695 |
-1.119 |
H5 |
-0.161 |
-1.667 |
-0.885 |
H6 |
-0.161 |
-1.667 |
0.885 |
Atom - Atom Distances (Å)
|
N1 |
N2 |
O3 |
O4 |
H5 |
H6 |
N1 | | 1.3651 | 2.2340 | 2.2340 | 1.0038 | 1.0038 |
N2 | 1.3651 | | 1.2554 | 1.2554 | 2.0067 | 2.0067 | O3 | 2.2340 | 1.2554 | | 2.2386 | 3.1021 | 2.3795 | O4 | 2.2340 | 1.2554 | 2.2386 | | 2.3795 | 3.1021 | H5 | 1.0038 | 2.0067 | 3.1021 | 2.3795 | | 1.7693 | H6 | 1.0038 | 2.0067 | 2.3795 | 3.1021 | 1.7693 | |
More geometry information
Calculated Bond Angles
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
N1 |
N2 |
O3 |
116.914 |
|
N1 |
N2 |
O4 |
116.914 |
N2 |
N1 |
H5 |
114.946 |
|
N2 |
N1 |
H6 |
114.946 |
O3 |
N2 |
O4 |
126.149 |
|
H5 |
N1 |
H6 |
123.601 |
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability