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S1C2
Vibrational Frequencies calculated at MP2=FULL/6-31G**
Geometric Data calculated at MP2=FULL/6-31G**
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
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S1C1
Energy calculated at MP2=FULL/6-31G**
| | hartrees |
| Energy at 0K | -260.370606 |
| Energy at 298.15K | -260.375635 |
| HF Energy | -259.638784 |
| Nuclear repulsion energy | 126.283665 |
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/6-31G**
| Mode Number |
Symmetry |
Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P |
Dep U |
| 1 |
A' |
3601 |
3364 |
32.94 |
|
|
|
| 2 |
A' |
1650 |
1542 |
71.68 |
|
|
|
| 3 |
A' |
1433 |
1339 |
187.82 |
|
|
|
| 4 |
A' |
1034 |
966 |
19.26 |
|
|
|
| 5 |
A' |
839 |
784 |
249.71 |
|
|
|
| 6 |
A' |
731 |
683 |
65.39 |
|
|
|
| 7 |
A' |
665 |
621 |
35.71 |
|
|
|
| 8 |
A" |
3748 |
3502 |
49.75 |
|
|
|
| 9 |
A" |
1847 |
1726 |
167.89 |
|
|
|
| 10 |
A" |
1288 |
1203 |
21.17 |
|
|
|
| 11 |
A" |
566 |
528 |
2.98 |
|
|
|
| 12 |
A" |
407 |
380 |
34.76 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 8903.5 cm
-1
Scaled (by 0.9344) Zero Point Vibrational Energy (zpe) 8319.4 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/6-31G**
Point Group is Cs
Cartesians (Å)
| Atom |
x (Å) |
y (Å) |
z (Å) |
| N1 |
0.089 |
-1.253 |
0.000 |
| N2 |
0.002 |
0.143 |
0.000 |
| O3 |
0.002 |
0.685 |
1.107 |
| O4 |
0.002 |
0.685 |
-1.107 |
| H5 |
-0.337 |
-1.596 |
-0.850 |
| H6 |
-0.337 |
-1.596 |
0.850 |
Atom - Atom Distances (Å)
| |
N1 |
N2 |
O3 |
O4 |
H5 |
H6 |
| N1 | | 1.3985 | 2.2343 | 2.2343 | 1.0112 | 1.0112 |
N2 | 1.3985 | | 1.2330 | 1.2330 | 1.9652 | 1.9652 | O3 | 2.2343 | 1.2330 | | 2.2141 | 3.0255 | 2.3211 | O4 | 2.2343 | 1.2330 | 2.2141 | | 2.3211 | 3.0255 | H5 | 1.0112 | 1.9652 | 3.0255 | 2.3211 | | 1.7010 | H6 | 1.0112 | 1.9652 | 2.3211 | 3.0255 | 1.7010 | |
More geometry information
Calculated Bond Angles
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
| N1 |
N2 |
O3 |
116.072 |
|
N1 |
N2 |
O4 |
116.072 |
| N2 |
N1 |
H5 |
108.204 |
|
N2 |
N1 |
H6 |
108.204 |
| O3 |
N2 |
O4 |
127.747 |
|
H5 |
N1 |
H6 |
114.496 |
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability