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S1C2
Vibrational Frequencies calculated at CID/3-21G
Geometric Data calculated at CID/3-21G
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
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S1C1
Energy calculated at CID/3-21G
| hartrees |
Energy at 0K | -147.365525 |
Energy at 298.15K | -147.367546 |
HF Energy | -147.083049 |
Nuclear repulsion energy | 59.128700 |
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/3-21G
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 |
3654 |
3404 |
63.69 |
|
|
|
2 |
A1 |
2396 |
2232 |
79.66 |
|
|
|
3 |
A1 |
1748 |
1629 |
72.26 |
|
|
|
4 |
A1 |
1114 |
1038 |
12.75 |
|
|
|
5 |
B1 |
510 |
475 |
16.87 |
|
|
|
6 |
B1 |
256 |
238 |
468.20 |
|
|
|
7 |
B2 |
3767 |
3509 |
72.65 |
|
|
|
8 |
B2 |
1225 |
1141 |
5.44 |
|
|
|
9 |
B2 |
453 |
422 |
0.19 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 7561.4 cm
-1
Scaled (by 0.9316) Zero Point Vibrational Energy (zpe) 7044.2 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/3-21G
Point Group is C2v
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
C1 |
0.000 |
0.000 |
0.223 |
N2 |
0.000 |
0.000 |
1.390 |
N3 |
0.000 |
0.000 |
-1.116 |
H4 |
0.000 |
0.867 |
-1.627 |
H5 |
0.000 |
-0.867 |
-1.627 |
Atom - Atom Distances (Å)
|
C1 |
N2 |
N3 |
H4 |
H5 |
C1 | | 1.1665 | 1.3398 | 2.0429 | 2.0429 |
N2 | 1.1665 | | 2.5062 | 3.1384 | 3.1384 | N3 | 1.3398 | 2.5062 | | 1.0059 | 1.0059 | H4 | 2.0429 | 3.1384 | 1.0059 | | 1.7339 | H5 | 2.0429 | 3.1384 | 1.0059 | 1.7339 | |
More geometry information
Calculated Bond Angles
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
N3 |
H4 |
120.471 |
|
C1 |
N3 |
H5 |
120.471 |
N2 |
C1 |
N3 |
180.000 |
|
H4 |
N3 |
H5 |
119.057 |
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability