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S1C2
Vibrational Frequencies calculated at QCISD/6-31G**
Geometric Data calculated at QCISD/6-31G**
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
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S1C1
Energy calculated at QCISD/6-31G**
| | hartrees |
| Energy at 0K | -260.362574 |
| Energy at 298.15K | -260.367607 |
| HF Energy | -259.640578 |
| Nuclear repulsion energy | 126.709534 |
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 QCISD/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' |
3603 |
3392 |
27.11 |
|
|
|
| 2 |
A' |
1660 |
1563 |
60.72 |
|
|
|
| 3 |
A' |
1443 |
1359 |
183.54 |
|
|
|
| 4 |
A' |
1047 |
986 |
23.79 |
|
|
|
| 5 |
A' |
853 |
803 |
233.53 |
|
|
|
| 6 |
A' |
739 |
695 |
65.53 |
|
|
|
| 7 |
A' |
660 |
621 |
34.22 |
|
|
|
| 8 |
A" |
3741 |
3521 |
41.91 |
|
|
|
| 9 |
A" |
1722 |
1622 |
293.38 |
|
|
|
| 10 |
A" |
1278 |
1203 |
68.75 |
|
|
|
| 11 |
A" |
569 |
535 |
2.15 |
|
|
|
| 12 |
A" |
403 |
380 |
33.86 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 8858.1 cm
-1
Scaled (by 0.9414) Zero Point Vibrational Energy (zpe) 8339.0 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 QCISD/6-31G**
Point Group is Cs
Cartesians (Å)
| Atom |
x (Å) |
y (Å) |
z (Å) |
| N1 |
0.083 |
-1.253 |
0.000 |
| N2 |
0.005 |
0.144 |
0.000 |
| O3 |
0.005 |
0.684 |
1.100 |
| O4 |
0.005 |
0.684 |
-1.100 |
| H5 |
-0.349 |
-1.592 |
-0.849 |
| H6 |
-0.349 |
-1.592 |
0.849 |
Atom - Atom Distances (Å)
| |
N1 |
N2 |
O3 |
O4 |
H5 |
H6 |
| N1 | | 1.3994 | 2.2297 | 2.2297 | 1.0115 | 1.0115 |
N2 | 1.3994 | | 1.2259 | 1.2259 | 1.9645 | 1.9645 | O3 | 2.2297 | 1.2259 | | 2.2008 | 3.0179 | 2.3170 | O4 | 2.2297 | 1.2259 | 2.2008 | | 2.3170 | 3.0179 | H5 | 1.0115 | 1.9645 | 3.0179 | 2.3170 | | 1.6990 | H6 | 1.0115 | 1.9645 | 2.3170 | 3.0179 | 1.6990 | |
More geometry information
Calculated Bond Angles
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
| N1 |
N2 |
O3 |
116.113 |
|
N1 |
N2 |
O4 |
116.113 |
| N2 |
N1 |
H5 |
108.065 |
|
N2 |
N1 |
H6 |
108.065 |
| O3 |
N2 |
O4 |
127.687 |
|
H5 |
N1 |
H6 |
114.244 |
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability