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S1C2
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Vibrational Frequencies calculated at MP3=FULL/6-31G**
Geometric Data calculated at MP3=FULL/6-31G**
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
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S1C1
S1C3
Vibrational Frequencies calculated at MP3=FULL/6-31G**
Geometric Data calculated at MP3=FULL/6-31G**
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
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S1C1
S1C2
Energy calculated at MP3=FULL/6-31G**
| hartrees |
Energy at 0K | -224.669724 |
Energy at 298.15K | |
HF Energy | -223.997515 |
Nuclear repulsion energy | 124.157226 |
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/6-31G**
Mode Number |
Symmetry |
Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P |
Dep U |
1 |
A1 |
3904 |
3904 |
64.04 |
|
|
|
2 |
A1 |
3769 |
3769 |
12.42 |
|
|
|
3 |
A1 |
1895 |
1895 |
499.44 |
|
|
|
4 |
A1 |
1693 |
1693 |
4.27 |
|
|
|
5 |
A1 |
1188 |
1188 |
0.31 |
|
|
|
6 |
A1 |
1011 |
1011 |
10.06 |
|
|
|
7 |
A1 |
490 |
490 |
2.50 |
|
|
|
8 |
A2 |
386 |
386 |
0.00 |
|
|
|
9 |
A2 |
465i |
465i |
0.00 |
|
|
|
10 |
B1 |
781 |
781 |
15.11 |
|
|
|
11 |
B1 |
581 |
581 |
13.28 |
|
|
|
12 |
B1 |
356i |
356i |
590.11 |
|
|
|
13 |
B2 |
3902 |
3902 |
39.89 |
|
|
|
14 |
B2 |
3762 |
3762 |
84.85 |
|
|
|
15 |
B2 |
1693 |
1693 |
313.15 |
|
|
|
16 |
B2 |
1490 |
1490 |
213.96 |
|
|
|
17 |
B2 |
1030 |
1030 |
8.63 |
|
|
|
18 |
B2 |
576 |
576 |
16.70 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 13664.5 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 13664.5 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/6-31G**
Point Group is C2v
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
C1 |
0.000 |
0.000 |
0.143 |
O2 |
0.000 |
0.000 |
1.361 |
N3 |
0.000 |
1.153 |
-0.598 |
N4 |
0.000 |
-1.153 |
-0.598 |
H5 |
0.000 |
2.015 |
-0.092 |
H6 |
0.000 |
1.173 |
-1.596 |
H7 |
0.000 |
-2.015 |
-0.092 |
H8 |
0.000 |
-1.173 |
-1.596 |
Atom - Atom Distances (Å)
|
C1 |
O2 |
N3 |
N4 |
H5 |
H6 |
H7 |
H8 |
C1 | | 1.2187 | 1.3705 | 1.3705 | 2.0286 | 2.0973 | 2.0286 | 2.0973 |
O2 | 1.2187 | | 2.2733 | 2.2733 | 2.4843 | 3.1814 | 2.4843 | 3.1814 | N3 | 1.3705 | 2.2733 | | 2.3069 | 0.9990 | 0.9984 | 3.2086 | 2.5318 | N4 | 1.3705 | 2.2733 | 2.3069 | | 3.2086 | 2.5318 | 0.9990 | 0.9984 | H5 | 2.0286 | 2.4843 | 0.9990 | 3.2086 | | 1.7235 | 4.0300 | 3.5252 | H6 | 2.0973 | 3.1814 | 0.9984 | 2.5318 | 1.7235 | | 3.5252 | 2.3464 | H7 | 2.0286 | 2.4843 | 3.2086 | 0.9990 | 4.0300 | 3.5252 | | 1.7235 | H8 | 2.0973 | 3.1814 | 2.5318 | 0.9984 | 3.5252 | 2.3464 | 1.7235 | |
More geometry information
Calculated Bond Angles
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
N3 |
H5 |
116.894 |
|
C1 |
N3 |
H6 |
123.826 |
C1 |
N4 |
H7 |
116.894 |
|
C1 |
N4 |
H8 |
123.826 |
O2 |
C1 |
N3 |
122.692 |
|
O2 |
C1 |
N4 |
122.692 |
N3 |
C1 |
N4 |
114.617 |
|
H5 |
N3 |
H6 |
119.279 |
H7 |
N4 |
H8 |
119.279 |
|
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability