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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 | -260.351923 |
| Energy at 298.15K | -260.356955 |
| HF Energy | -259.630842 |
| Nuclear repulsion energy | 126.191485 |
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' |
3545 |
3340 |
35.58 |
|
|
|
| 2 |
A' |
1658 |
1562 |
73.32 |
|
|
|
| 3 |
A' |
1434 |
1351 |
187.02 |
|
|
|
| 4 |
A' |
1038 |
978 |
24.42 |
|
|
|
| 5 |
A' |
850 |
801 |
274.38 |
|
|
|
| 6 |
A' |
736 |
693 |
59.33 |
|
|
|
| 7 |
A' |
668 |
629 |
29.03 |
|
|
|
| 8 |
A" |
3684 |
3471 |
51.09 |
|
|
|
| 9 |
A" |
1849 |
1742 |
167.55 |
|
|
|
| 10 |
A" |
1298 |
1223 |
21.59 |
|
|
|
| 11 |
A" |
568 |
536 |
2.77 |
|
|
|
| 12 |
A" |
408 |
384 |
37.27 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 8867.7 cm
-1
Scaled (by 0.9422) Zero Point Vibrational Energy (zpe) 8355.2 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 |
0.091 |
-1.254 |
0.000 |
| N2 |
0.002 |
0.143 |
0.000 |
| O3 |
0.002 |
0.686 |
1.107 |
| O4 |
0.002 |
0.686 |
-1.107 |
| H5 |
-0.338 |
-1.600 |
-0.854 |
| H6 |
-0.338 |
-1.600 |
0.854 |
Atom - Atom Distances (Å)
| |
N1 |
N2 |
O3 |
O4 |
H5 |
H6 |
| N1 | | 1.3990 | 2.2352 | 2.2352 | 1.0169 | 1.0169 |
N2 | 1.3990 | | 1.2333 | 1.2333 | 1.9706 | 1.9706 | O3 | 2.2352 | 1.2333 | | 2.2141 | 3.0316 | 2.3253 | O4 | 2.2352 | 1.2333 | 2.2141 | | 2.3253 | 3.0316 | H5 | 1.0169 | 1.9706 | 3.0316 | 2.3253 | | 1.7088 | H6 | 1.0169 | 1.9706 | 2.3253 | 3.0316 | 1.7088 | |
More geometry information
Calculated Bond Angles
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
| N1 |
N2 |
O3 |
116.093 |
|
N1 |
N2 |
O4 |
116.093 |
| N2 |
N1 |
H5 |
108.264 |
|
N2 |
N1 |
H6 |
108.264 |
| O3 |
N2 |
O4 |
127.699 |
|
H5 |
N1 |
H6 |
114.313 |
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability