Jump to
S1C2
Energy calculated at BLYP/6-31+G**
| hartrees |
Energy at 0K | -168.565635 |
Energy at 298.15K | |
HF Energy | -168.565635 |
Nuclear repulsion energy | 59.473680 |
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/6-31+G**
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 |
3444 |
3426 |
249.34 |
39.18 |
0.22 |
0.36 |
2 |
Σ |
2245 |
2233 |
342.51 |
32.18 |
0.08 |
0.15 |
3 |
Σ |
1235 |
1229 |
99.64 |
24.57 |
0.24 |
0.39 |
4 |
Π |
533 |
530 |
2.11 |
0.69 |
0.75 |
0.86 |
4 |
Π |
533 |
530 |
2.11 |
0.69 |
0.75 |
0.86 |
5 |
Π |
161i |
160i |
105.45 |
11.02 |
0.75 |
0.86 |
5 |
Π |
161i |
160i |
105.45 |
11.02 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 3833.9 cm
-1
Scaled (by 0.9947) Zero Point Vibrational Energy (zpe) 3813.6 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 BLYP/6-31+G**
Point Group is C∞v
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
O1 |
0.000 |
0.000 |
1.203 |
N2 |
0.000 |
0.000 |
-0.022 |
C3 |
0.000 |
0.000 |
-1.200 |
H4 |
0.000 |
0.000 |
-2.269 |
Atom - Atom Distances (Å)
|
O1 |
N2 |
C3 |
H4 |
O1 | | 1.2249 | 2.4026 | 3.4720 |
N2 | 1.2249 | | 1.1777 | 2.2470 | C3 | 2.4026 | 1.1777 | | 1.0694 | H4 | 3.4720 | 2.2470 | 1.0694 | |
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 BLYP/6-31+G**
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
O |
-0.150 |
|
|
|
2 |
N |
-0.051 |
|
|
|
3 |
C |
-0.058 |
|
|
|
4 |
H |
0.259 |
|
|
|
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 |
-3.154 |
3.154 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-17.150 |
0.000 |
0.000 |
y |
0.000 |
-17.150 |
0.000 |
z |
0.000 |
0.000 |
-14.266 |
|
Traceless |
| x | y | z |
x |
-1.442 |
0.000 |
0.000 |
y |
0.000 |
-1.442 |
0.000 |
z |
0.000 |
0.000 |
2.885 |
|
Polar |
3z2-r2 | 5.769 |
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 |
1.875 |
0.000 |
0.000 |
y |
0.000 |
1.875 |
0.000 |
z |
0.000 |
0.000 |
6.639 |
<r2> (average value of r
2) Å
2
<r2> |
35.475 |
(<r2>)1/2 |
5.956 |
Jump to
S1C1
Energy calculated at BLYP/6-31+G**
| hartrees |
Energy at 0K | -168.565791 |
Energy at 298.15K | -168.566340 |
HF Energy | -168.565791 |
Nuclear repulsion energy | 59.454853 |
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/6-31+G**
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' |
3403 |
3385 |
189.69 |
|
|
|
2 |
A' |
2217 |
2205 |
357.71 |
|
|
|
3 |
A' |
1242 |
1235 |
82.62 |
|
|
|
4 |
A' |
522 |
519 |
7.73 |
|
|
|
5 |
A' |
282 |
280 |
146.78 |
|
|
|
6 |
A" |
527 |
525 |
3.40 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 4096.4 cm
-1
Scaled (by 0.9947) Zero Point Vibrational Energy (zpe) 4074.7 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/6-31+G**
Point Group is Cs
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
O1 |
-0.763 |
-0.926 |
0.000 |
N2 |
0.000 |
0.030 |
0.000 |
C3 |
0.818 |
0.885 |
0.000 |
H4 |
1.194 |
1.889 |
0.000 |
Atom - Atom Distances (Å)
|
O1 |
N2 |
C3 |
H4 |
O1 | | 1.2226 | 2.4038 | 3.4286 |
N2 | 1.2226 | | 1.1836 | 2.2101 | C3 | 2.4038 | 1.1836 | | 1.0723 | H4 | 3.4286 | 2.2101 | 1.0723 | |
More geometry information
Calculated Bond Angles
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
O1 |
N2 |
C3 |
174.890 |
|
N2 |
C3 |
H4 |
156.862 |
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at BLYP/6-31+G**
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
O |
-0.126 |
|
|
|
2 |
N |
0.028 |
|
|
|
3 |
C |
-0.122 |
|
|
|
4 |
H |
0.220 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
1.430 |
2.565 |
0.000 |
2.937 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-17.256 |
0.880 |
0.000 |
y |
0.880 |
-14.570 |
0.000 |
z |
0.000 |
0.000 |
-17.164 |
|
Traceless |
| x | y | z |
x |
-1.389 |
0.880 |
0.000 |
y |
0.880 |
2.640 |
0.000 |
z |
0.000 |
0.000 |
-1.251 |
|
Polar |
3z2-r2 | -2.503 |
x2-y2 | -2.686 |
xy | 0.880 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
4.129 |
2.384 |
0.000 |
y |
2.384 |
4.501 |
0.000 |
z |
0.000 |
0.000 |
1.903 |
<r2> (average value of r
2) Å
2
<r2> |
35.428 |
(<r2>)1/2 |
5.952 |