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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
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S1C1
Energy calculated at B2PLYP=FULL/6-31G
| hartrees |
Energy at 0K | -260.624914 |
Energy at 298.15K | -260.629563 |
HF Energy | -260.442497 |
Nuclear repulsion energy | 124.079408 |
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' |
3605 |
3605 |
71.41 |
|
|
|
2 |
A' |
1624 |
1624 |
68.75 |
|
|
|
3 |
A' |
1290 |
1290 |
275.25 |
|
|
|
4 |
A' |
956 |
956 |
10.39 |
|
|
|
5 |
A' |
711 |
711 |
8.11 |
|
|
|
6 |
A' |
653 |
653 |
12.37 |
|
|
|
7 |
A' |
302 |
302 |
441.40 |
|
|
|
8 |
A" |
3790 |
3790 |
85.77 |
|
|
|
9 |
A" |
1539 |
1539 |
143.19 |
|
|
|
10 |
A" |
1164 |
1164 |
33.68 |
|
|
|
11 |
A" |
547 |
547 |
0.80 |
|
|
|
12 |
A" |
459 |
459 |
8.83 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 8319.4 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 8319.4 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 B2PLYP=FULL/6-31G
Point Group is Cs
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
N1 |
0.037 |
-1.249 |
0.000 |
N2 |
0.001 |
0.130 |
0.000 |
O3 |
0.001 |
0.700 |
1.137 |
O4 |
0.001 |
0.700 |
-1.137 |
H5 |
-0.139 |
-1.684 |
-0.891 |
H6 |
-0.139 |
-1.684 |
0.891 |
Atom - Atom Distances (Å)
|
N1 |
N2 |
O3 |
O4 |
H5 |
H6 |
N1 | | 1.3792 | 2.2570 | 2.2570 | 1.0072 | 1.0072 |
N2 | 1.3792 | | 1.2722 | 1.2722 | 2.0256 | 2.0256 | O3 | 2.2570 | 1.2722 | | 2.2740 | 3.1334 | 2.4009 | O4 | 2.2570 | 1.2722 | 2.2740 | | 2.4009 | 3.1334 | H5 | 1.0072 | 2.0256 | 3.1334 | 2.4009 | | 1.7828 | H6 | 1.0072 | 2.0256 | 2.4009 | 3.1334 | 1.7828 | |
More geometry information
Calculated Bond Angles
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
N1 |
N2 |
O3 |
116.641 |
|
N1 |
N2 |
O4 |
116.641 |
N2 |
N1 |
H5 |
115.278 |
|
N2 |
N1 |
H6 |
115.278 |
O3 |
N2 |
O4 |
126.699 |
|
H5 |
N1 |
H6 |
124.507 |
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability