Jump to
S1C2
Energy calculated at BLYP/3-21G
| hartrees |
Energy at 0K | -130.325101 |
Energy at 298.15K | |
HF Energy | -130.325101 |
Nuclear repulsion energy | 33.380026 |
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 BLYP/3-21G
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 |
3207 |
3190 |
0.70 |
|
|
|
2 |
A1 |
1637 |
1628 |
5.15 |
|
|
|
3 |
A1 |
1160 |
1154 |
0.61 |
|
|
|
4 |
B1 |
167i |
166i |
268.27 |
|
|
|
5 |
B2 |
3315 |
3296 |
11.48 |
|
|
|
6 |
B2 |
1150 |
1144 |
7.70 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 5151.3 cm
-1
Scaled (by 0.9945) Zero Point Vibrational Energy (zpe) 5123.0 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 BLYP/3-21G
Point Group is C2v
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
N1 |
0.000 |
0.000 |
-0.577 |
O2 |
0.000 |
0.000 |
0.780 |
H3 |
0.000 |
0.887 |
-1.104 |
H4 |
0.000 |
-0.887 |
-1.104 |
Atom - Atom Distances (Å)
|
N1 |
O2 |
H3 |
H4 |
N1 | | 1.3571 | 1.0319 | 1.0319 |
O2 | 1.3571 | | 2.0827 | 2.0827 | H3 | 1.0319 | 2.0827 | | 1.7740 | H4 | 1.0319 | 2.0827 | 1.7740 | |
More geometry information
Calculated Bond Angles
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
O2 |
N1 |
H3 |
120.728 |
|
O2 |
N1 |
H4 |
120.728 |
H3 |
N1 |
H4 |
118.544 |
|
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at BLYP/3-21G
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
N |
-0.318 |
|
|
|
2 |
O |
-0.267 |
|
|
|
3 |
H |
0.293 |
|
|
|
4 |
H |
0.293 |
|
|
|
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 |
-2.895 |
2.895 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-11.978 |
0.000 |
0.000 |
y |
0.000 |
-9.732 |
0.000 |
z |
0.000 |
0.000 |
-10.211 |
|
Traceless |
| x | y | z |
x |
-2.006 |
0.000 |
0.000 |
y |
0.000 |
1.362 |
0.000 |
z |
0.000 |
0.000 |
0.644 |
|
Polar |
3z2-r2 | 1.287 |
x2-y2 | -2.245 |
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 |
0.459 |
0.000 |
0.000 |
y |
0.000 |
1.363 |
0.000 |
z |
0.000 |
0.000 |
2.498 |
<r2> (average value of r
2) Å
2
<r2> |
17.857 |
(<r2>)1/2 |
4.226 |
Jump to
S1C1
Energy calculated at BLYP/3-21G
| hartrees |
Energy at 0K | -130.325128 |
Energy at 298.15K | -130.327283 |
HF Energy | -130.325128 |
Nuclear repulsion energy | 33.356431 |
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 BLYP/3-21G
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' |
3193 |
3176 |
1.25 |
|
|
|
2 |
A' |
1636 |
1627 |
5.36 |
|
|
|
3 |
A' |
1155 |
1148 |
0.73 |
|
|
|
4 |
A' |
243 |
241 |
254.08 |
|
|
|
5 |
A" |
3301 |
3283 |
13.21 |
|
|
|
6 |
A" |
1157 |
1150 |
7.14 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 5342.1 cm
-1
Scaled (by 0.9945) Zero Point Vibrational Energy (zpe) 5312.7 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 BLYP/3-21G
Point Group is Cs
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
N1 |
-0.015 |
0.579 |
0.000 |
O2 |
-0.015 |
-0.780 |
0.000 |
H3 |
0.115 |
1.095 |
0.885 |
H4 |
0.115 |
1.095 |
-0.885 |
Atom - Atom Distances (Å)
|
N1 |
O2 |
H3 |
H4 |
N1 | | 1.3587 | 1.0329 | 1.0329 |
O2 | 1.3587 | | 2.0779 | 2.0779 | H3 | 1.0329 | 2.0779 | | 1.7695 | H4 | 1.0329 | 2.0779 | 1.7695 | |
More geometry information
Calculated Bond Angles
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
O2 |
N1 |
H3 |
120.025 |
|
O2 |
N1 |
H4 |
120.025 |
H3 |
N1 |
H4 |
117.858 |
|
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at BLYP/3-21G
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
N |
-0.316 |
|
|
|
2 |
O |
-0.267 |
|
|
|
3 |
H |
0.292 |
|
|
|
4 |
H |
0.292 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
0.459 |
2.852 |
0.000 |
2.889 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-11.935 |
0.441 |
0.000 |
y |
0.441 |
-10.294 |
0.000 |
z |
0.000 |
0.000 |
-9.763 |
|
Traceless |
| x | y | z |
x |
-1.906 |
0.441 |
0.000 |
y |
0.441 |
0.555 |
0.000 |
z |
0.000 |
0.000 |
1.351 |
|
Polar |
3z2-r2 | 2.701 |
x2-y2 | -1.641 |
xy | 0.441 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
0.478 |
0.077 |
0.000 |
y |
0.077 |
2.495 |
0.000 |
z |
0.000 |
0.000 |
1.368 |
<r2> (average value of r
2) Å
2
<r2> |
17.868 |
(<r2>)1/2 |
4.227 |