Jump to
S1C2
Vibrational Frequencies calculated at MP2=FULL/6-311G**
Geometric Data calculated at MP2=FULL/6-311G**
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Jump to
S1C1
Energy calculated at MP2=FULL/6-311G**
| hartrees |
Energy at 0K | -260.553836 |
Energy at 298.15K | -260.558903 |
HF Energy | -259.709321 |
Nuclear repulsion energy | 127.045747 |
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 MP2=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' |
3574 |
3390 |
32.15 |
|
|
|
2 |
A' |
1633 |
1549 |
73.60 |
|
|
|
3 |
A' |
1425 |
1352 |
200.43 |
|
|
|
4 |
A' |
1039 |
986 |
22.58 |
|
|
|
5 |
A' |
863 |
818 |
239.51 |
|
|
|
6 |
A' |
741 |
703 |
50.96 |
|
|
|
7 |
A' |
682 |
647 |
39.87 |
|
|
|
8 |
A" |
3706 |
3515 |
46.90 |
|
|
|
9 |
A" |
1844 |
1750 |
194.29 |
|
|
|
10 |
A" |
1287 |
1221 |
23.32 |
|
|
|
11 |
A" |
575 |
545 |
2.44 |
|
|
|
12 |
A" |
406 |
385 |
31.30 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 8886.8 cm
-1
Scaled (by 0.9486) Zero Point Vibrational Energy (zpe) 8430.0 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 MP2=FULL/6-311G**
Point Group is Cs
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
N1 |
0.092 |
-1.251 |
0.000 |
N2 |
0.001 |
0.146 |
0.000 |
O3 |
0.001 |
0.683 |
1.095 |
O4 |
0.001 |
0.683 |
-1.095 |
H5 |
-0.335 |
-1.598 |
-0.850 |
H6 |
-0.335 |
-1.598 |
0.850 |
Atom - Atom Distances (Å)
|
N1 |
N2 |
O3 |
O4 |
H5 |
H6 |
N1 | | 1.4004 | 2.2250 | 2.2250 | 1.0122 | 1.0122 |
N2 | 1.4004 | | 1.2200 | 1.2200 | 1.9691 | 1.9691 | O3 | 2.2250 | 1.2200 | | 2.1906 | 3.0167 | 2.3192 | O4 | 2.2250 | 1.2200 | 2.1906 | | 2.3192 | 3.0167 | H5 | 1.0122 | 1.9691 | 3.0167 | 2.3192 | | 1.6991 | H6 | 1.0122 | 1.9691 | 2.3192 | 3.0167 | 1.6991 | |
More geometry information
Calculated Bond Angles
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
N1 |
N2 |
O3 |
116.065 |
|
N1 |
N2 |
O4 |
116.065 |
N2 |
N1 |
H5 |
108.330 |
|
N2 |
N1 |
H6 |
108.330 |
O3 |
N2 |
O4 |
127.749 |
|
H5 |
N1 |
H6 |
114.133 |
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability