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Vibrational Frequencies calculated at MP3=FULL/aug-cc-pVDZ
Geometric Data calculated at MP3=FULL/aug-cc-pVDZ
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
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S1C1
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Vibrational Frequencies calculated at MP3=FULL/aug-cc-pVDZ
Geometric Data calculated at MP3=FULL/aug-cc-pVDZ
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
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S1C1
S1C2
Energy calculated at MP3=FULL/aug-cc-pVDZ
| hartrees |
Energy at 0K | -224.736005 |
Energy at 298.15K | |
HF Energy | -224.028681 |
Nuclear repulsion energy | 123.594446 |
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/aug-cc-pVDZ
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 |
3823 |
3823 |
66.77 |
|
|
|
2 |
A1 |
3686 |
3686 |
11.26 |
|
|
|
3 |
A1 |
1816 |
1816 |
576.89 |
|
|
|
4 |
A1 |
1651 |
1651 |
0.23 |
|
|
|
5 |
A1 |
1161 |
1161 |
1.74 |
|
|
|
6 |
A1 |
990 |
990 |
13.65 |
|
|
|
7 |
A1 |
481 |
481 |
2.72 |
|
|
|
8 |
A2 |
375 |
375 |
0.00 |
|
|
|
9 |
A2 |
396i |
396i |
0.00 |
|
|
|
10 |
B1 |
785 |
785 |
4.16 |
|
|
|
11 |
B1 |
569 |
569 |
8.61 |
|
|
|
12 |
B1 |
306i |
306i |
443.74 |
|
|
|
13 |
B2 |
3821 |
3821 |
36.29 |
|
|
|
14 |
B2 |
3678 |
3678 |
88.95 |
|
|
|
15 |
B2 |
1653 |
1653 |
286.88 |
|
|
|
16 |
B2 |
1450 |
1450 |
220.11 |
|
|
|
17 |
B2 |
1009 |
1009 |
13.10 |
|
|
|
18 |
B2 |
570 |
570 |
15.77 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 13407.0 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 13407.0 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 MP3=FULL/aug-cc-pVDZ
Point Group is C2v
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
C1 |
0.000 |
0.000 |
0.142 |
O2 |
0.000 |
0.000 |
1.364 |
N3 |
0.000 |
1.161 |
-0.598 |
N4 |
0.000 |
-1.161 |
-0.598 |
H5 |
0.000 |
2.029 |
-0.090 |
H6 |
0.000 |
1.176 |
-1.603 |
H7 |
0.000 |
-2.029 |
-0.090 |
H8 |
0.000 |
-1.176 |
-1.603 |
Atom - Atom Distances (Å)
|
C1 |
O2 |
N3 |
N4 |
H5 |
H6 |
H7 |
H8 |
C1 | | 1.2221 | 1.3772 | 1.3772 | 2.0426 | 2.1044 | 2.0426 | 2.1044 |
O2 | 1.2221 | | 2.2802 | 2.2802 | 2.4967 | 3.1919 | 2.4967 | 3.1919 | N3 | 1.3772 | 2.2802 | | 2.3225 | 1.0058 | 1.0051 | 3.2307 | 2.5439 | N4 | 1.3772 | 2.2802 | 2.3225 | | 3.2307 | 2.5439 | 1.0058 | 1.0051 | H5 | 2.0426 | 2.4967 | 1.0058 | 3.2307 | | 1.7371 | 4.0586 | 3.5442 | H6 | 2.1044 | 3.1919 | 1.0051 | 2.5439 | 1.7371 | | 3.5442 | 2.3515 | H7 | 2.0426 | 2.4967 | 3.2307 | 1.0058 | 4.0586 | 3.5442 | | 1.7371 | H8 | 2.1044 | 3.1919 | 2.5439 | 1.0051 | 3.5442 | 2.3515 | 1.7371 | |
More geometry information
Calculated Bond Angles
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
N3 |
H5 |
117.147 |
|
C1 |
N3 |
H6 |
123.347 |
C1 |
N4 |
H7 |
117.147 |
|
C1 |
N4 |
H8 |
123.347 |
O2 |
C1 |
N3 |
122.520 |
|
O2 |
C1 |
N4 |
122.520 |
N3 |
C1 |
N4 |
114.961 |
|
H5 |
N3 |
H6 |
119.506 |
H7 |
N4 |
H8 |
119.506 |
|
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability