Jump to
S1C2
Energy calculated at B1B95/STO-3G
| hartrees |
Energy at 0K | -166.262748 |
Energy at 298.15K | |
HF Energy | -166.262748 |
Nuclear repulsion energy | 57.984258 |
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 B1B95/STO-3G
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 |
3734 |
3297 |
348.33 |
32.35 |
0.27 |
0.42 |
2 |
Σ |
2470 |
2181 |
56.22 |
7.64 |
0.24 |
0.38 |
3 |
Σ |
1257 |
1110 |
21.48 |
13.90 |
0.27 |
0.43 |
4 |
Π |
491 |
433 |
2.96 |
0.49 |
0.75 |
0.86 |
4 |
Π |
491 |
433 |
2.96 |
0.49 |
0.75 |
0.86 |
5 |
Π |
327i |
289i |
62.73 |
0.62 |
0.75 |
0.86 |
5 |
Π |
327i |
289i |
62.73 |
0.62 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 3894.3 cm
-1
Scaled (by 0.883) Zero Point Vibrational Energy (zpe) 3438.7 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 B1B95/STO-3G
Point Group is C∞v
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
O1 |
0.000 |
0.000 |
1.238 |
N2 |
0.000 |
0.000 |
-0.033 |
C3 |
0.000 |
0.000 |
-1.229 |
H4 |
0.000 |
0.000 |
-2.303 |
Atom - Atom Distances (Å)
|
O1 |
N2 |
C3 |
H4 |
O1 | | 1.2709 | 2.4667 | 3.5406 |
N2 | 1.2709 | | 1.1958 | 2.2697 | C3 | 2.4667 | 1.1958 | | 1.0739 | H4 | 3.5406 | 2.2697 | 1.0739 | |
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 B1B95/STO-3G
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
O |
-0.115 |
|
|
|
2 |
N |
-0.024 |
|
|
|
3 |
C |
-0.024 |
|
|
|
4 |
H |
0.162 |
|
|
|
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 |
-2.251 |
2.251 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-14.987 |
0.000 |
0.000 |
y |
0.000 |
-14.987 |
0.000 |
z |
0.000 |
0.000 |
-12.639 |
|
Traceless |
| x | y | z |
x |
-1.174 |
0.000 |
0.000 |
y |
0.000 |
-1.174 |
0.000 |
z |
0.000 |
0.000 |
2.348 |
|
Polar |
3z2-r2 | 4.696 |
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 |
0.377 |
0.000 |
0.000 |
y |
0.000 |
0.377 |
0.000 |
z |
0.000 |
0.000 |
3.881 |
<r2> (average value of r
2) Å
2
<r2> |
35.502 |
(<r2>)1/2 |
5.958 |
Jump to
S1C1
Energy calculated at B1B95/STO-3G
| hartrees |
Energy at 0K | -166.264082 |
Energy at 298.15K | -166.264630 |
HF Energy | -166.264082 |
Nuclear repulsion energy | 57.849245 |
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 B1B95/STO-3G
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' |
3601 |
3180 |
185.65 |
|
|
|
2 |
A' |
2362 |
2085 |
65.35 |
|
|
|
3 |
A' |
1272 |
1123 |
10.74 |
|
|
|
4 |
A' |
512 |
452 |
73.77 |
|
|
|
5 |
A' |
429 |
379 |
61.54 |
|
|
|
6 |
A" |
494 |
436 |
5.69 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 4334.8 cm
-1
Scaled (by 0.883) Zero Point Vibrational Energy (zpe) 3827.7 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 B1B95/STO-3G
Point Group is Cs
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
O1 |
-1.051 |
-0.640 |
0.000 |
N2 |
0.000 |
0.068 |
0.000 |
C3 |
1.121 |
0.530 |
0.000 |
H4 |
1.680 |
1.462 |
0.000 |
Atom - Atom Distances (Å)
|
O1 |
N2 |
C3 |
H4 |
O1 | | 1.2672 | 2.4676 | 3.4461 |
N2 | 1.2672 | | 1.2130 | 2.1829 | C3 | 2.4676 | 1.2130 | | 1.0863 | H4 | 3.4461 | 2.1829 | 1.0863 | |
More geometry information
Calculated Bond Angles
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
O1 |
N2 |
C3 |
168.441 |
|
N2 |
C3 |
H4 |
143.328 |
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B1B95/STO-3G
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
O |
-0.095 |
|
|
|
2 |
N |
-0.025 |
|
|
|
3 |
C |
-0.027 |
|
|
|
4 |
H |
0.146 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
1.187 |
1.443 |
0.000 |
1.869 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-15.001 |
1.166 |
0.000 |
y |
1.166 |
-13.438 |
0.000 |
z |
0.000 |
0.000 |
-15.026 |
|
Traceless |
| x | y | z |
x |
-0.769 |
1.166 |
0.000 |
y |
1.166 |
1.575 |
0.000 |
z |
0.000 |
0.000 |
-0.806 |
|
Polar |
3z2-r2 | -1.612 |
x2-y2 | -1.563 |
xy | 1.166 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
3.123 |
1.437 |
0.000 |
y |
1.437 |
1.328 |
0.000 |
z |
0.000 |
0.000 |
0.425 |
<r2> (average value of r
2) Å
2
<r2> |
35.388 |
(<r2>)1/2 |
5.949 |