Jump to
S1C2
Energy calculated at B3PW91/6-31G(2df,p)
| hartrees |
Energy at 0K | -131.048000 |
Energy at 298.15K | |
HF Energy | -131.048000 |
Nuclear repulsion energy | 35.259443 |
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 B3PW91/6-31G(2df,p)
Mode Number |
Symmetry |
Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P |
Dep U |
1 |
A1 |
3446 |
3313 |
0.05 |
|
|
|
2 |
A1 |
1676 |
1611 |
11.13 |
|
|
|
3 |
A1 |
1440 |
1385 |
8.38 |
|
|
|
4 |
B1 |
304i |
292i |
171.95 |
|
|
|
5 |
B2 |
3574 |
3436 |
0.87 |
|
|
|
6 |
B2 |
1271 |
1222 |
1.39 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 5551.7 cm
-1
Scaled (by 0.9614) Zero Point Vibrational Energy (zpe) 5337.4 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 B3PW91/6-31G(2df,p)
Point Group is C2v
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
N1 |
0.000 |
0.000 |
-0.535 |
O2 |
0.000 |
0.000 |
0.731 |
H3 |
0.000 |
0.875 |
-1.051 |
H4 |
0.000 |
-0.875 |
-1.051 |
Atom - Atom Distances (Å)
|
N1 |
O2 |
H3 |
H4 |
N1 | | 1.2667 | 1.0152 | 1.0152 |
O2 | 1.2667 | | 1.9851 | 1.9851 | H3 | 1.0152 | 1.9851 | | 1.7496 | H4 | 1.0152 | 1.9851 | 1.7496 | |
More geometry information
Calculated Bond Angles
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
O2 |
N1 |
H3 |
120.496 |
|
O2 |
N1 |
H4 |
120.496 |
H3 |
N1 |
H4 |
119.009 |
|
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/6-31G(2df,p)
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
N |
-0.220 |
|
|
|
2 |
O |
-0.341 |
|
|
|
3 |
H |
0.280 |
|
|
|
4 |
H |
0.280 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
0.000 |
0.000 |
-2.953 |
2.953 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-12.117 |
0.000 |
0.000 |
y |
0.000 |
-9.729 |
0.000 |
z |
0.000 |
0.000 |
-10.545 |
|
Traceless |
| x | y | z |
x |
-1.981 |
0.000 |
0.000 |
y |
0.000 |
1.602 |
0.000 |
z |
0.000 |
0.000 |
0.379 |
|
Polar |
3z2-r2 | 0.757 |
x2-y2 | -2.388 |
xy | 0.000 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
1.151 |
0.000 |
0.000 |
y |
0.000 |
1.773 |
0.000 |
z |
0.000 |
0.000 |
2.699 |
<r2> (average value of r
2) Å
2
<r2> |
16.767 |
(<r2>)1/2 |
4.095 |
Jump to
S1C1
Energy calculated at B3PW91/6-31G(2df,p)
| hartrees |
Energy at 0K | -131.048156 |
Energy at 298.15K | -131.050540 |
HF Energy | -131.048156 |
Nuclear repulsion energy | 35.226585 |
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 B3PW91/6-31G(2df,p)
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' |
3418 |
3287 |
0.23 |
|
|
|
2 |
A' |
1675 |
1610 |
11.29 |
|
|
|
3 |
A' |
1428 |
1373 |
8.12 |
|
|
|
4 |
A' |
415 |
399 |
167.69 |
|
|
|
5 |
A" |
3542 |
3406 |
0.11 |
|
|
|
6 |
A" |
1287 |
1238 |
1.11 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 5882.8 cm
-1
Scaled (by 0.9614) Zero Point Vibrational Energy (zpe) 5655.8 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 B3PW91/6-31G(2df,p)
Point Group is Cs
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
N1 |
-0.021 |
0.539 |
0.000 |
O2 |
-0.021 |
-0.730 |
0.000 |
H3 |
0.160 |
1.036 |
0.869 |
H4 |
0.160 |
1.036 |
-0.869 |
Atom - Atom Distances (Å)
|
N1 |
O2 |
H3 |
H4 |
N1 | | 1.2688 | 1.0173 | 1.0173 |
O2 | 1.2688 | | 1.9763 | 1.9763 | H3 | 1.0173 | 1.9763 | | 1.7381 | H4 | 1.0173 | 1.9763 | 1.7381 | |
More geometry information
Calculated Bond Angles
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
O2 |
N1 |
H3 |
119.238 |
|
O2 |
N1 |
H4 |
119.238 |
H3 |
N1 |
H4 |
117.358 |
|
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/6-31G(2df,p)
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
N |
-0.220 |
|
|
|
2 |
O |
-0.338 |
|
|
|
3 |
H |
0.279 |
|
|
|
4 |
H |
0.279 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
0.527 |
2.867 |
0.000 |
2.915 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-12.026 |
0.534 |
0.000 |
y |
0.534 |
-10.677 |
0.000 |
z |
0.000 |
0.000 |
-9.801 |
|
Traceless |
| x | y | z |
x |
-1.787 |
0.534 |
0.000 |
y |
0.534 |
0.236 |
0.000 |
z |
0.000 |
0.000 |
1.551 |
|
Polar |
3z2-r2 | 3.102 |
x2-y2 | -1.349 |
xy | 0.534 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
1.178 |
0.083 |
0.000 |
y |
0.083 |
2.699 |
0.000 |
z |
0.000 |
0.000 |
1.783 |
<r2> (average value of r
2) Å
2
<r2> |
16.776 |
(<r2>)1/2 |
4.096 |