Jump to
S1C2
Energy calculated at LSDA/6-31G
| hartrees |
Energy at 0K | -130.383506 |
Energy at 298.15K | -130.385937 |
HF Energy | -130.383506 |
Nuclear repulsion energy | 34.465068 |
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 LSDA/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 |
A1 |
3336 |
3268 |
0.90 |
|
|
|
2 |
A1 |
1669 |
1635 |
9.40 |
|
|
|
3 |
A1 |
1329 |
1302 |
6.14 |
|
|
|
4 |
B1 |
483 |
473 |
304.55 |
|
|
|
5 |
B2 |
3451 |
3381 |
4.43 |
|
|
|
6 |
B2 |
1236 |
1211 |
10.74 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 5751.6 cm
-1
Scaled (by 0.9797) Zero Point Vibrational Energy (zpe) 5634.8 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 LSDA/6-31G
Point Group is C2v
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
N1 |
0.000 |
0.000 |
-0.551 |
O2 |
0.000 |
0.000 |
0.750 |
H3 |
0.000 |
0.883 |
-1.075 |
H4 |
0.000 |
-0.883 |
-1.075 |
Atom - Atom Distances (Å)
|
N1 |
O2 |
H3 |
H4 |
N1 | | 1.3011 | 1.0271 | 1.0271 |
O2 | 1.3011 | | 2.0277 | 2.0277 | H3 | 1.0271 | 2.0277 | | 1.7666 | H4 | 1.0271 | 2.0277 | 1.7666 | |
More geometry information
Calculated Bond Angles
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
O2 |
N1 |
H3 |
120.686 |
|
O2 |
N1 |
H4 |
120.686 |
H3 |
N1 |
H4 |
118.628 |
|
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at LSDA/6-31G
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
N |
-0.357 |
|
|
|
2 |
O |
-0.319 |
|
|
|
3 |
H |
0.338 |
|
|
|
4 |
H |
0.338 |
|
|
|
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 |
-3.299 |
3.299 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-12.436 |
0.000 |
0.000 |
y |
0.000 |
-9.940 |
0.000 |
z |
0.000 |
0.000 |
-10.958 |
|
Traceless |
| x | y | z |
x |
-1.987 |
0.000 |
0.000 |
y |
0.000 |
1.757 |
0.000 |
z |
0.000 |
0.000 |
0.230 |
|
Polar |
3z2-r2 | 0.459 |
x2-y2 | -2.496 |
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 |
0.630 |
0.000 |
0.000 |
y |
0.000 |
1.470 |
0.000 |
z |
0.000 |
0.000 |
2.697 |
<r2> (average value of r
2) Å
2
<r2> |
17.438 |
(<r2>)1/2 |
4.176 |
Jump to
S1C1
Energy calculated at LSDA/6-31G
| hartrees |
Energy at 0K | -130.383506 |
Energy at 298.15K | -130.385936 |
HF Energy | -130.383506 |
Nuclear repulsion energy | 34.464872 |
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 LSDA/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' |
3337 |
3269 |
0.89 |
|
|
|
2 |
A' |
1668 |
1634 |
9.43 |
|
|
|
3 |
A' |
1329 |
1302 |
6.10 |
|
|
|
4 |
A' |
482 |
472 |
304.73 |
|
|
|
5 |
A" |
3453 |
3383 |
4.35 |
|
|
|
6 |
A" |
1235 |
1210 |
10.74 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 5751.8 cm
-1
Scaled (by 0.9797) Zero Point Vibrational Energy (zpe) 5635.1 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 LSDA/6-31G
Point Group is Cs
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
N1 |
0.000 |
0.551 |
0.000 |
O2 |
0.000 |
-0.750 |
0.000 |
H3 |
-0.000 |
1.074 |
0.883 |
H4 |
-0.000 |
1.074 |
-0.883 |
Atom - Atom Distances (Å)
|
N1 |
O2 |
H3 |
H4 |
N1 | | 1.3011 | 1.0270 | 1.0270 |
O2 | 1.3011 | | 2.0275 | 2.0275 | H3 | 1.0270 | 2.0275 | | 1.7667 | H4 | 1.0270 | 2.0275 | 1.7667 | |
More geometry information
Calculated Bond Angles
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
O2 |
N1 |
H3 |
120.663 |
|
O2 |
N1 |
H4 |
120.663 |
H3 |
N1 |
H4 |
118.673 |
|
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at LSDA/6-31G
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
N |
-0.357 |
|
|
|
2 |
O |
-0.319 |
|
|
|
3 |
H |
0.338 |
|
|
|
4 |
H |
0.338 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-0.000 |
3.299 |
0.000 |
3.299 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-12.436 |
-0.000 |
0.000 |
y |
-0.000 |
-10.960 |
0.000 |
z |
0.000 |
0.000 |
-9.938 |
|
Traceless |
| x | y | z |
x |
-1.987 |
-0.000 |
0.000 |
y |
-0.000 |
0.227 |
0.000 |
z |
0.000 |
0.000 |
1.760 |
|
Polar |
3z2-r2 | 3.519 |
x2-y2 | -1.476 |
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 |
0.630 |
0.000 |
0.000 |
y |
0.000 |
2.696 |
0.000 |
z |
0.000 |
0.000 |
1.469 |
<r2> (average value of r
2) Å
2
<r2> |
17.438 |
(<r2>)1/2 |
4.176 |