Jump to
S1C2
Energy calculated at PBEPBEultrafine/6-311G*
| hartrees |
Energy at 0K | -168.446914 |
Energy at 298.15K | |
HF Energy | -168.446914 |
Nuclear repulsion energy | 60.115218 |
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 PBEPBEultrafine/6-311G*
Mode Number |
Symmetry |
Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P |
Dep U |
1 |
Σ |
3442 |
3406 |
211.86 |
27.97 |
0.27 |
0.42 |
2 |
Σ |
2291 |
2268 |
314.07 |
19.07 |
0.10 |
0.18 |
3 |
Σ |
1290 |
1277 |
83.54 |
21.58 |
0.29 |
0.45 |
4 |
Π |
555 |
549 |
1.22 |
0.39 |
0.75 |
0.86 |
4 |
Π |
555 |
549 |
1.22 |
0.39 |
0.75 |
0.86 |
5 |
Π |
253i |
251i |
97.08 |
4.93 |
0.75 |
0.86 |
5 |
Π |
253i |
251i |
97.08 |
4.93 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 3813.3 cm
-1
Scaled (by 0.9896) Zero Point Vibrational Energy (zpe) 3773.6 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 PBEPBEultrafine/6-311G*
Point Group is C∞v
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
O1 |
0.000 |
0.000 |
1.187 |
N2 |
0.000 |
0.000 |
-0.015 |
C3 |
0.000 |
0.000 |
-1.189 |
H4 |
0.000 |
0.000 |
-2.258 |
Atom - Atom Distances (Å)
|
O1 |
N2 |
C3 |
H4 |
O1 | | 1.2028 | 2.3764 | 3.4451 |
N2 | 1.2028 | | 1.1736 | 2.2423 | C3 | 2.3764 | 1.1736 | | 1.0687 | H4 | 3.4451 | 2.2423 | 1.0687 | |
More geometry information
Calculated Bond Angles
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
O1 |
N2 |
C3 |
180.000 |
|
N2 |
C3 |
H4 |
180.000 |
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBEultrafine/6-311G*
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
O |
-0.299 |
|
|
|
2 |
N |
0.089 |
|
|
|
3 |
C |
-0.099 |
|
|
|
4 |
H |
0.309 |
|
|
|
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 |
-2.756 |
2.756 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-16.740 |
0.000 |
0.000 |
y |
0.000 |
-16.740 |
0.000 |
z |
0.000 |
0.000 |
-13.792 |
|
Traceless |
| x | y | z |
x |
-1.474 |
0.000 |
0.000 |
y |
0.000 |
-1.474 |
0.000 |
z |
0.000 |
0.000 |
2.948 |
|
Polar |
3z2-r2 | 5.897 |
x2-y2 | 0.000 |
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 |
1.497 |
0.000 |
0.000 |
y |
0.000 |
1.497 |
0.000 |
z |
0.000 |
0.000 |
5.742 |
<r2> (average value of r
2) Å
2
<r2> |
34.703 |
(<r2>)1/2 |
5.891 |
Jump to
S1C1
Energy calculated at PBEPBEultrafine/6-311G*
| hartrees |
Energy at 0K | -168.447333 |
Energy at 298.15K | -168.448009 |
HF Energy | -168.447333 |
Nuclear repulsion energy | 60.090576 |
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 PBEPBEultrafine/6-311G*
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' |
3384 |
3349 |
145.85 |
|
|
|
2 |
A' |
2256 |
2233 |
338.48 |
|
|
|
3 |
A' |
1295 |
1282 |
63.48 |
|
|
|
4 |
A' |
551 |
545 |
2.78 |
|
|
|
5 |
A' |
354 |
350 |
158.33 |
|
|
|
6 |
A" |
553 |
547 |
1.54 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 4196.8 cm
-1
Scaled (by 0.9896) Zero Point Vibrational Energy (zpe) 4153.1 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 PBEPBEultrafine/6-311G*
Point Group is Cs
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
O1 |
-0.938 |
-0.720 |
0.000 |
N2 |
0.000 |
0.027 |
0.000 |
C3 |
0.996 |
0.664 |
0.000 |
H4 |
1.533 |
1.592 |
0.000 |
Atom - Atom Distances (Å)
|
O1 |
N2 |
C3 |
H4 |
O1 | | 1.1999 | 2.3782 | 3.3844 |
N2 | 1.1999 | | 1.1816 | 2.1903 | C3 | 2.3782 | 1.1816 | | 1.0725 | H4 | 3.3844 | 2.1903 | 1.0725 | |
More geometry information
Calculated Bond Angles
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
O1 |
N2 |
C3 |
174.029 |
|
N2 |
C3 |
H4 |
152.659 |
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBEultrafine/6-311G*
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
O |
-0.288 |
|
|
|
2 |
N |
0.132 |
|
|
|
3 |
C |
-0.134 |
|
|
|
4 |
H |
0.289 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
1.546 |
1.951 |
0.000 |
2.489 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-16.508 |
1.343 |
0.000 |
y |
1.343 |
-14.572 |
0.000 |
z |
0.000 |
0.000 |
-16.772 |
|
Traceless |
| x | y | z |
x |
-0.835 |
1.343 |
0.000 |
y |
1.343 |
2.068 |
0.000 |
z |
0.000 |
0.000 |
-1.233 |
|
Polar |
3z2-r2 | -2.466 |
x2-y2 | -1.936 |
xy | 1.343 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
4.445 |
1.988 |
0.000 |
y |
1.988 |
2.943 |
0.000 |
z |
0.000 |
0.000 |
1.509 |
<r2> (average value of r
2) Å
2
<r2> |
34.638 |
(<r2>)1/2 |
5.885 |