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S1C2
Vibrational Frequencies calculated at QCISD(T)=FULL/cc-pVDZ
Geometric Data calculated at QCISD(T)=FULL/cc-pVDZ
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
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S1C1
Energy calculated at QCISD(T)=FULL/cc-pVDZ
| hartrees |
Energy at 0K | -148.408389 |
Energy at 298.15K | |
HF Energy | -147.918525 |
Nuclear repulsion energy | 58.670427 |
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 QCISD(T)=FULL/cc-pVDZ
Mode Number |
Symmetry |
Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P |
Dep U |
1 |
A1 |
3652 |
3502 |
|
|
|
|
2 |
A1 |
2291 |
2197 |
|
|
|
|
3 |
A1 |
1600 |
1534 |
|
|
|
|
4 |
A1 |
1108 |
1062 |
|
|
|
|
5 |
B1 |
489 |
469 |
|
|
|
|
6 |
B1 |
576i |
553i |
|
|
|
|
7 |
B2 |
3789 |
3634 |
|
|
|
|
8 |
B2 |
1121 |
1075 |
|
|
|
|
9 |
B2 |
376 |
360 |
|
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 6924.4 cm
-1
Scaled (by 0.959) Zero Point Vibrational Energy (zpe) 6640.5 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 QCISD(T)=FULL/cc-pVDZ
Point Group is C2v
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
C1 |
0.000 |
0.000 |
0.220 |
N2 |
0.000 |
0.000 |
1.402 |
N3 |
0.000 |
0.000 |
-1.125 |
H4 |
0.000 |
0.874 |
-1.631 |
H5 |
0.000 |
-0.874 |
-1.631 |
Atom - Atom Distances (Å)
|
C1 |
N2 |
N3 |
H4 |
H5 |
C1 | | 1.1825 | 1.3445 | 2.0469 | 2.0469 |
N2 | 1.1825 | | 2.5270 | 3.1568 | 3.1568 | N3 | 1.3445 | 2.5270 | | 1.0104 | 1.0104 | H4 | 2.0469 | 3.1568 | 1.0104 | | 1.7488 | H5 | 2.0469 | 3.1568 | 1.0104 | 1.7488 | |
More geometry information
Calculated Bond Angles
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
N3 |
H4 |
120.070 |
|
C1 |
N3 |
H5 |
120.070 |
N2 |
C1 |
N3 |
180.000 |
|
H4 |
N3 |
H5 |
119.860 |
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability