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S1C2
Vibrational Frequencies calculated at HF/CEP-121G*
Geometric Data calculated at HF/CEP-121G*
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
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S1C1
Energy calculated at HF/CEP-121G*
| hartrees |
Energy at 0K | -51.782688 |
Energy at 298.15K | -51.787906 |
HF Energy | -51.782688 |
Nuclear repulsion energy | 72.667676 |
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 HF/CEP-121G*
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' |
3774 |
3410 |
42.38 |
|
|
|
2 |
A' |
1798 |
1624 |
80.61 |
|
|
|
3 |
A' |
1600 |
1445 |
259.15 |
|
|
|
4 |
A' |
1152 |
1041 |
14.72 |
|
|
|
5 |
A' |
930 |
840 |
197.70 |
|
|
|
6 |
A' |
803 |
725 |
113.61 |
|
|
|
7 |
A' |
725 |
655 |
58.78 |
|
|
|
8 |
A" |
3905 |
3528 |
61.86 |
|
|
|
9 |
A" |
1843 |
1665 |
615.79 |
|
|
|
10 |
A" |
1374 |
1242 |
147.12 |
|
|
|
11 |
A" |
626 |
565 |
0.81 |
|
|
|
12 |
A" |
456 |
412 |
32.67 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 9492.7 cm
-1
Scaled (by 0.9034) Zero Point Vibrational Energy (zpe) 8575.7 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 HF/CEP-121G*
Point Group is Cs
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
N1 |
0.066 |
-1.230 |
0.000 |
N2 |
0.009 |
0.139 |
0.000 |
O3 |
0.009 |
0.676 |
1.074 |
O4 |
0.009 |
0.676 |
-1.074 |
H5 |
-0.330 |
-1.586 |
-0.847 |
H6 |
-0.330 |
-1.586 |
0.847 |
Atom - Atom Distances (Å)
|
N1 |
N2 |
O3 |
O4 |
H5 |
H6 |
N1 | | 1.3703 | 2.1888 | 2.1888 | 1.0002 | 1.0002 |
N2 | 1.3703 | | 1.2010 | 1.2010 | 1.9513 | 1.9513 | O3 | 2.1888 | 1.2010 | | 2.1484 | 2.9870 | 2.2988 | O4 | 2.1888 | 1.2010 | 2.1484 | | 2.2988 | 2.9870 | H5 | 1.0002 | 1.9513 | 2.9870 | 2.2988 | | 1.6932 | H6 | 1.0002 | 1.9513 | 2.2988 | 2.9870 | 1.6932 | |
More geometry information
Calculated Bond Angles
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
N1 |
N2 |
O3 |
116.542 |
|
N1 |
N2 |
O4 |
116.542 |
N2 |
N1 |
H5 |
109.820 |
|
N2 |
N1 |
H6 |
109.820 |
O3 |
N2 |
O4 |
126.865 |
|
H5 |
N1 |
H6 |
115.647 |
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/CEP-121G*
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
N |
-0.615 |
|
|
|
2 |
N |
0.664 |
|
|
|
3 |
O |
-0.404 |
|
|
|
4 |
O |
-0.404 |
|
|
|
5 |
H |
0.379 |
|
|
|
6 |
H |
0.379 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-1.395 |
-3.968 |
0.000 |
4.206 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-22.300 |
2.530 |
0.000 |
y |
2.530 |
-20.519 |
0.000 |
z |
0.000 |
0.000 |
-24.570 |
|
Traceless |
| x | y | z |
x |
0.244 |
2.530 |
0.000 |
y |
2.530 |
2.916 |
0.000 |
z |
0.000 |
0.000 |
-3.160 |
|
Polar |
3z2-r2 | -6.321 |
x2-y2 | -1.781 |
xy | 2.530 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
1.906 |
0.054 |
0.000 |
y |
0.054 |
3.650 |
0.000 |
z |
0.000 |
0.000 |
4.577 |
<r2> (average value of r
2) Å
2
<r2> |
47.732 |
(<r2>)1/2 |
6.909 |