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S1C2
Vibrational Frequencies calculated at CISD/6-31G*
Geometric Data calculated at CISD/6-31G*
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
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S1C1
Energy calculated at CISD/6-31G*
| | hartrees |
| Energy at 0K | -260.244204 |
| Energy at 298.15K | -260.249341 |
| HF Energy | -259.637435 |
| Nuclear repulsion energy | 128.318499 |
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 CISD/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' |
3669 |
3397 |
45.03 |
|
|
|
| 2 |
A' |
1715 |
1588 |
86.33 |
|
|
|
| 3 |
A' |
1544 |
1429 |
218.27 |
|
|
|
| 4 |
A' |
1110 |
1028 |
15.91 |
|
|
|
| 5 |
A' |
881 |
816 |
208.12 |
|
|
|
| 6 |
A' |
776 |
719 |
111.01 |
|
|
|
| 7 |
A' |
698 |
646 |
64.02 |
|
|
|
| 8 |
A" |
3801 |
3519 |
63.48 |
|
|
|
| 9 |
A" |
1849 |
1712 |
399.31 |
|
|
|
| 10 |
A" |
1332 |
1233 |
65.08 |
|
|
|
| 11 |
A" |
603 |
558 |
1.89 |
|
|
|
| 12 |
A" |
438 |
405 |
34.80 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 9208.2 cm
-1
Scaled (by 0.9258) Zero Point Vibrational Energy (zpe) 8524.9 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 CISD/6-31G*
Point Group is Cs
Cartesians (Å)
| Atom |
x (Å) |
y (Å) |
z (Å) |
| N1 |
0.073 |
-1.234 |
0.000 |
| N2 |
0.007 |
0.140 |
0.000 |
| O3 |
0.007 |
0.677 |
1.085 |
| O4 |
0.007 |
0.677 |
-1.085 |
| H5 |
-0.331 |
-1.589 |
-0.853 |
| H6 |
-0.331 |
-1.589 |
0.853 |
Atom - Atom Distances (Å)
| |
N1 |
N2 |
O3 |
O4 |
H5 |
H6 |
| N1 | | 1.3760 | 2.1991 | 2.1991 | 1.0079 | 1.0079 |
N2 | 1.3760 | | 1.2104 | 1.2104 | 1.9569 | 1.9569 | O3 | 2.1991 | 1.2104 | | 2.1691 | 3.0004 | 2.3030 | O4 | 2.1991 | 1.2104 | 2.1691 | | 2.3030 | 3.0004 | H5 | 1.0079 | 1.9569 | 3.0004 | 2.3030 | | 1.7051 | H6 | 1.0079 | 1.9569 | 2.3030 | 3.0004 | 1.7051 | |
More geometry information
Calculated Bond Angles
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
| N1 |
N2 |
O3 |
116.328 |
|
N1 |
N2 |
O4 |
116.328 |
| N2 |
N1 |
H5 |
109.375 |
|
N2 |
N1 |
H6 |
109.375 |
| O3 |
N2 |
O4 |
127.278 |
|
H5 |
N1 |
H6 |
115.521 |
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability