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S1C2
Vibrational Frequencies calculated at MP2/cc-pVTZ
Geometric Data calculated at MP2/cc-pVTZ
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
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S1C1
Energy calculated at MP2/cc-pVTZ
| | hartrees |
| Energy at 0K | -260.645161 |
| Energy at 298.15K | -260.650205 |
| HF Energy | -259.744751 |
| Nuclear repulsion energy | 127.205004 |
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/cc-pVTZ
| 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' |
3554 |
3374 |
34.38 |
|
|
|
| 2 |
A' |
1613 |
1531 |
67.38 |
|
|
|
| 3 |
A' |
1410 |
1339 |
196.70 |
|
|
|
| 4 |
A' |
1026 |
974 |
17.19 |
|
|
|
| 5 |
A' |
828 |
787 |
165.12 |
|
|
|
| 6 |
A' |
738 |
701 |
85.31 |
|
|
|
| 7 |
A' |
663 |
630 |
67.81 |
|
|
|
| 8 |
A" |
3693 |
3507 |
58.45 |
|
|
|
| 9 |
A" |
1805 |
1714 |
218.20 |
|
|
|
| 10 |
A" |
1270 |
1206 |
25.57 |
|
|
|
| 11 |
A" |
571 |
542 |
2.34 |
|
|
|
| 12 |
A" |
407 |
386 |
28.18 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 8788.6 cm
-1
Scaled (by 0.9495) Zero Point Vibrational Energy (zpe) 8344.7 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/cc-pVTZ
Point Group is Cs
Cartesians (Å)
| Atom |
x (Å) |
y (Å) |
z (Å) |
| N1 |
0.082 |
-1.248 |
0.000 |
| N2 |
0.005 |
0.144 |
0.000 |
| O3 |
0.005 |
0.682 |
1.096 |
| O4 |
0.005 |
0.682 |
-1.096 |
| H5 |
-0.342 |
-1.591 |
-0.851 |
| H6 |
-0.342 |
-1.591 |
0.851 |
Atom - Atom Distances (Å)
| |
N1 |
N2 |
O3 |
O4 |
H5 |
H6 |
| N1 | | 1.3934 | 2.2202 | 2.2202 | 1.0102 | 1.0102 |
N2 | 1.3934 | | 1.2207 | 1.2207 | 1.9625 | 1.9625 | O3 | 2.2202 | 1.2207 | | 2.1912 | 3.0120 | 2.3118 | O4 | 2.2202 | 1.2207 | 2.1912 | | 2.3118 | 3.0120 | H5 | 1.0102 | 1.9625 | 3.0120 | 2.3118 | | 1.7014 | H6 | 1.0102 | 1.9625 | 2.3118 | 3.0120 | 1.7014 | |
More geometry information
Calculated Bond Angles
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
| N1 |
N2 |
O3 |
116.121 |
|
N1 |
N2 |
O4 |
116.121 |
| N2 |
N1 |
H5 |
108.414 |
|
N2 |
N1 |
H6 |
108.414 |
| O3 |
N2 |
O4 |
127.672 |
|
H5 |
N1 |
H6 |
114.736 |
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability