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S1C2
Vibrational Frequencies calculated at CCSD/cc-pVTZ
Geometric Data calculated at CCSD/cc-pVTZ
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
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S1C1
Energy calculated at CCSD/cc-pVTZ
| | hartrees |
| Energy at 0K | -260.637475 |
| Energy at 298.15K | -260.642552 |
| HF Energy | -259.747535 |
| Nuclear repulsion energy | 128.051961 |
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/cc-pVTZ
| 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' |
3572 |
3362 |
30.75 |
|
|
|
| 2 |
A' |
1637 |
1541 |
60.93 |
|
|
|
| 3 |
A' |
1454 |
1369 |
197.91 |
|
|
|
| 4 |
A' |
1056 |
994 |
17.66 |
|
|
|
| 5 |
A' |
860 |
809 |
158.96 |
|
|
|
| 6 |
A' |
757 |
712 |
89.27 |
|
|
|
| 7 |
A' |
671 |
632 |
59.68 |
|
|
|
| 8 |
A" |
3700 |
3483 |
52.04 |
|
|
|
| 9 |
A" |
1740 |
1637 |
379.40 |
|
|
|
| 10 |
A" |
1279 |
1203 |
73.52 |
|
|
|
| 11 |
A" |
582 |
547 |
1.54 |
|
|
|
| 12 |
A" |
406 |
382 |
28.13 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 8856.1 cm
-1
Scaled (by 0.9412) Zero Point Vibrational Energy (zpe) 8335.4 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/cc-pVTZ
Point Group is Cs
Cartesians (Å)
| Atom |
x (Å) |
y (Å) |
z (Å) |
| N1 |
0.075 |
-1.244 |
0.000 |
| N2 |
0.008 |
0.145 |
0.000 |
| O3 |
0.008 |
0.679 |
1.085 |
| O4 |
0.008 |
0.679 |
-1.085 |
| H5 |
-0.352 |
-1.583 |
-0.849 |
| H6 |
-0.352 |
-1.583 |
0.849 |
Atom - Atom Distances (Å)
| |
N1 |
N2 |
O3 |
O4 |
H5 |
H6 |
| N1 | | 1.3902 | 2.2088 | 2.2088 | 1.0086 | 1.0086 |
N2 | 1.3902 | | 1.2092 | 1.2092 | 1.9580 | 1.9580 | O3 | 2.2088 | 1.2092 | | 2.1696 | 2.9972 | 2.3022 | O4 | 2.2088 | 1.2092 | 2.1696 | | 2.3022 | 2.9972 | H5 | 1.0086 | 1.9580 | 2.9972 | 2.3022 | | 1.6975 | H6 | 1.0086 | 1.9580 | 2.3022 | 2.9972 | 1.6975 | |
More geometry information
Calculated Bond Angles
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
| N1 |
N2 |
O3 |
116.188 |
|
N1 |
N2 |
O4 |
116.188 |
| N2 |
N1 |
H5 |
108.366 |
|
N2 |
N1 |
H6 |
108.366 |
| O3 |
N2 |
O4 |
127.559 |
|
H5 |
N1 |
H6 |
114.608 |
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability