Jump to
S1C2
Vibrational Frequencies calculated at B2PLYP=FULL/6-31G**
Geometric Data calculated at B2PLYP=FULL/6-31G**
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Jump to
S1C1
Energy calculated at B2PLYP=FULL/6-31G**
| | hartrees |
| Energy at 0K | -260.813483 |
| Energy at 298.15K | -260.818490 |
| HF Energy | -260.568077 |
| Nuclear repulsion energy | 126.548543 |
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 B2PLYP=FULL/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' |
3566 |
3566 |
31.89 |
|
|
|
| 2 |
A' |
1628 |
1628 |
65.93 |
|
|
|
| 3 |
A' |
1400 |
1400 |
203.58 |
|
|
|
| 4 |
A' |
1017 |
1017 |
16.60 |
|
|
|
| 5 |
A' |
810 |
810 |
191.21 |
|
|
|
| 6 |
A' |
725 |
725 |
83.98 |
|
|
|
| 7 |
A' |
642 |
642 |
73.61 |
|
|
|
| 8 |
A" |
3712 |
3712 |
48.77 |
|
|
|
| 9 |
A" |
1714 |
1714 |
228.31 |
|
|
|
| 10 |
A" |
1257 |
1257 |
40.87 |
|
|
|
| 11 |
A" |
565 |
565 |
2.69 |
|
|
|
| 12 |
A" |
417 |
417 |
29.49 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 8726.1 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 8726.1 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 B2PLYP=FULL/6-31G**
Point Group is Cs
Cartesians (Å)
| Atom |
x (Å) |
y (Å) |
z (Å) |
| N1 |
0.080 |
-1.251 |
0.000 |
| N2 |
0.004 |
0.143 |
0.000 |
| O3 |
0.004 |
0.685 |
1.103 |
| O4 |
0.004 |
0.685 |
-1.103 |
| H5 |
-0.329 |
-1.603 |
-0.856 |
| H6 |
-0.329 |
-1.603 |
0.856 |
Atom - Atom Distances (Å)
| |
N1 |
N2 |
O3 |
O4 |
H5 |
H6 |
| N1 | | 1.3956 | 2.2294 | 2.2294 | 1.0118 | 1.0118 |
N2 | 1.3956 | | 1.2293 | 1.2293 | 1.9725 | 1.9725 | O3 | 2.2294 | 1.2293 | | 2.2065 | 3.0305 | 2.3252 | O4 | 2.2294 | 1.2293 | 2.2065 | | 2.3252 | 3.0305 | H5 | 1.0118 | 1.9725 | 3.0305 | 2.3252 | | 1.7119 | H6 | 1.0118 | 1.9725 | 2.3252 | 3.0305 | 1.7119 | |
More geometry information
Calculated Bond Angles
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
| N1 |
N2 |
O3 |
116.135 |
|
N1 |
N2 |
O4 |
116.135 |
| N2 |
N1 |
H5 |
109.000 |
|
N2 |
N1 |
H6 |
109.000 |
| O3 |
N2 |
O4 |
127.648 |
|
H5 |
N1 |
H6 |
115.560 |
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability