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S1C2
Vibrational Frequencies calculated at MP3=FULL/6-311G*
Geometric Data calculated at MP3=FULL/6-311G*
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
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S1C1
Energy calculated at MP3=FULL/6-311G*
| hartrees |
Energy at 0K | -260.521585 |
Energy at 298.15K | -260.526729 |
HF Energy | -259.707425 |
Nuclear repulsion energy | 128.465894 |
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 MP3=FULL/6-311G*
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' |
3632 |
3632 |
34.11 |
|
|
|
2 |
A' |
1719 |
1719 |
81.10 |
|
|
|
3 |
A' |
1513 |
1513 |
220.29 |
|
|
|
4 |
A' |
1099 |
1099 |
20.07 |
|
|
|
5 |
A' |
901 |
901 |
260.06 |
|
|
|
6 |
A' |
775 |
775 |
64.84 |
|
|
|
7 |
A' |
706 |
706 |
40.55 |
|
|
|
8 |
A" |
3752 |
3752 |
42.52 |
|
|
|
9 |
A" |
1849 |
1849 |
407.84 |
|
|
|
10 |
A" |
1333 |
1333 |
67.42 |
|
|
|
11 |
A" |
601 |
601 |
1.45 |
|
|
|
12 |
A" |
426 |
426 |
32.72 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 9153.2 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 9153.2 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 MP3=FULL/6-311G*
Point Group is Cs
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
N1 |
0.084 |
-1.239 |
0.000 |
N2 |
0.003 |
0.144 |
0.000 |
O3 |
0.003 |
0.678 |
1.079 |
O4 |
0.003 |
0.678 |
-1.079 |
H5 |
-0.328 |
-1.592 |
-0.850 |
H6 |
-0.328 |
-1.592 |
0.850 |
Atom - Atom Distances (Å)
|
N1 |
N2 |
O3 |
O4 |
H5 |
H6 |
N1 | | 1.3853 | 2.2019 | 2.2019 | 1.0076 | 1.0076 |
N2 | 1.3853 | | 1.2046 | 1.2046 | 1.9604 | 1.9604 | O3 | 2.2019 | 1.2046 | | 2.1589 | 2.9972 | 2.3055 | O4 | 2.2019 | 1.2046 | 2.1589 | | 2.3055 | 2.9972 | H5 | 1.0076 | 1.9604 | 2.9972 | 2.3055 | | 1.6990 | H6 | 1.0076 | 1.9604 | 2.3055 | 2.9972 | 1.6990 | |
More geometry information
Calculated Bond Angles
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
N1 |
N2 |
O3 |
116.295 |
|
N1 |
N2 |
O4 |
116.295 |
N2 |
N1 |
H5 |
109.000 |
|
N2 |
N1 |
H6 |
109.000 |
O3 |
N2 |
O4 |
127.314 |
|
H5 |
N1 |
H6 |
114.931 |
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability