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S1C2
Vibrational Frequencies calculated at MP3/6-31+G**
Geometric Data calculated at MP3/6-31+G**
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
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S1C1
Energy calculated at MP3/6-31+G**
| | hartrees |
| Energy at 0K | -260.365186 |
| Energy at 298.15K | -260.370261 |
| HF Energy | -259.653056 |
| Nuclear repulsion energy | 127.405170 |
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 MP3/6-31+G**
| 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' |
3641 |
3388 |
40.47 |
|
|
|
| 2 |
A' |
1679 |
1563 |
73.30 |
|
|
|
| 3 |
A' |
1489 |
1385 |
218.33 |
|
|
|
| 4 |
A' |
1076 |
1001 |
15.56 |
|
|
|
| 5 |
A' |
843 |
785 |
197.47 |
|
|
|
| 6 |
A' |
744 |
693 |
84.91 |
|
|
|
| 7 |
A' |
673 |
626 |
69.54 |
|
|
|
| 8 |
A" |
3778 |
3516 |
63.10 |
|
|
|
| 9 |
A" |
1794 |
1669 |
469.12 |
|
|
|
| 10 |
A" |
1296 |
1206 |
68.32 |
|
|
|
| 11 |
A" |
583 |
543 |
0.90 |
|
|
|
| 12 |
A" |
418 |
389 |
31.32 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 9006.8 cm
-1
Scaled (by 0.9305) Zero Point Vibrational Energy (zpe) 8380.9 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 MP3/6-31+G**
Point Group is Cs
Cartesians (Å)
| Atom |
x (Å) |
y (Å) |
z (Å) |
| N1 |
0.082 |
-1.244 |
0.000 |
| N2 |
0.003 |
0.140 |
0.000 |
| O3 |
0.003 |
0.683 |
1.092 |
| O4 |
0.003 |
0.683 |
-1.092 |
| H5 |
-0.323 |
-1.601 |
-0.853 |
| H6 |
-0.323 |
-1.601 |
0.853 |
Atom - Atom Distances (Å)
| |
N1 |
N2 |
O3 |
O4 |
H5 |
H6 |
| N1 | | 1.3863 | 2.2169 | 2.2169 | 1.0095 | 1.0095 |
N2 | 1.3863 | | 1.2199 | 1.2199 | 1.9656 | 1.9656 | O3 | 2.2169 | 1.2199 | | 2.1840 | 3.0179 | 2.3197 | O4 | 2.2169 | 1.2199 | 2.1840 | | 2.3197 | 3.0179 | H5 | 1.0095 | 1.9656 | 3.0179 | 2.3197 | | 1.7065 | H6 | 1.0095 | 1.9656 | 2.3197 | 3.0179 | 1.7065 | |
More geometry information
Calculated Bond Angles
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
| N1 |
N2 |
O3 |
116.424 |
|
N1 |
N2 |
O4 |
116.424 |
| N2 |
N1 |
H5 |
109.257 |
|
N2 |
N1 |
H6 |
109.257 |
| O3 |
N2 |
O4 |
127.061 |
|
H5 |
N1 |
H6 |
115.401 |
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability