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S1C2
Vibrational Frequencies calculated at CCSD/6-31G*
Geometric Data calculated at CCSD/6-31G*
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
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S1C1
Energy calculated at CCSD/6-31G*
| hartrees |
Energy at 0K | -260.340862 |
Energy at 298.15K | -260.345910 |
HF Energy | -259.633313 |
Nuclear repulsion energy | 126.818436 |
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 CCSD/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' |
3541 |
3344 |
29.62 |
|
|
|
2 |
A' |
1666 |
1573 |
66.31 |
|
|
|
3 |
A' |
1461 |
1380 |
181.55 |
|
|
|
4 |
A' |
1061 |
1002 |
27.09 |
|
|
|
5 |
A' |
869 |
820 |
255.03 |
|
|
|
6 |
A' |
748 |
706 |
62.72 |
|
|
|
7 |
A' |
671 |
633 |
27.70 |
|
|
|
8 |
A" |
3669 |
3464 |
42.81 |
|
|
|
9 |
A" |
1757 |
1659 |
311.23 |
|
|
|
10 |
A" |
1293 |
1221 |
67.33 |
|
|
|
11 |
A" |
575 |
543 |
1.89 |
|
|
|
12 |
A" |
405 |
382 |
36.62 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 8856.9 cm
-1
Scaled (by 0.9443) Zero Point Vibrational Energy (zpe) 8363.6 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 CCSD/6-31G*
Point Group is Cs
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
N1 |
0.085 |
-1.252 |
0.000 |
N2 |
0.005 |
0.143 |
0.000 |
O3 |
0.005 |
0.684 |
1.098 |
O4 |
0.005 |
0.684 |
-1.098 |
H5 |
-0.351 |
-1.594 |
-0.853 |
H6 |
-0.351 |
-1.594 |
0.853 |
Atom - Atom Distances (Å)
|
N1 |
N2 |
O3 |
O4 |
H5 |
H6 |
N1 | | 1.3974 | 2.2271 | 2.2271 | 1.0173 | 1.0173 |
N2 | 1.3974 | | 1.2241 | 1.2241 | 1.9676 | 1.9676 | O3 | 2.2271 | 1.2241 | | 2.1964 | 3.0204 | 2.3182 | O4 | 2.2271 | 1.2241 | 2.1964 | | 2.3182 | 3.0204 | H5 | 1.0173 | 1.9676 | 3.0204 | 2.3182 | | 1.7068 | H6 | 1.0173 | 1.9676 | 2.3182 | 3.0204 | 1.7068 | |
More geometry information
Calculated Bond Angles
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
N1 |
N2 |
O3 |
116.170 |
|
N1 |
N2 |
O4 |
116.170 |
N2 |
N1 |
H5 |
108.113 |
|
N2 |
N1 |
H6 |
108.113 |
O3 |
N2 |
O4 |
127.567 |
|
H5 |
N1 |
H6 |
114.048 |
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability