Jump to
S1C2
Energy calculated at M06-2X/6-31+G**
| hartrees |
Energy at 0K | -168.507886 |
Energy at 298.15K | |
HF Energy | -168.507886 |
Nuclear repulsion energy | 60.439214 |
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 M06-2X/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 |
3534 |
3365 |
306.56 |
26.81 |
0.22 |
0.36 |
2 |
Σ |
2388 |
2274 |
422.12 |
54.27 |
0.14 |
0.24 |
3 |
Σ |
1322 |
1259 |
177.79 |
17.45 |
0.24 |
0.39 |
4 |
Π |
589 |
561 |
0.24 |
1.75 |
0.75 |
0.86 |
4 |
Π |
589 |
561 |
0.24 |
1.75 |
0.75 |
0.86 |
5 |
Π |
423 |
403 |
102.28 |
7.08 |
0.75 |
0.86 |
5 |
Π |
423 |
403 |
102.28 |
7.08 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 4634.8 cm
-1
Scaled (by 0.9522) Zero Point Vibrational Energy (zpe) 4413.3 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 M06-2X/6-31+G**
Point Group is C∞v
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
O1 |
0.000 |
0.000 |
1.184 |
N2 |
0.000 |
0.000 |
-0.022 |
C3 |
0.000 |
0.000 |
-1.178 |
H4 |
0.000 |
0.000 |
-2.243 |
Atom - Atom Distances (Å)
|
O1 |
N2 |
C3 |
H4 |
O1 | | 1.2058 | 2.3620 | 3.4267 |
N2 | 1.2058 | | 1.1562 | 2.2209 | C3 | 2.3620 | 1.1562 | | 1.0647 | H4 | 3.4267 | 2.2209 | 1.0647 | |
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 M06-2X/6-31+G**
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
O |
-0.222 |
|
|
|
2 |
N |
0.055 |
|
|
|
3 |
C |
-0.133 |
|
|
|
4 |
H |
0.300 |
|
|
|
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 |
-3.637 |
3.637 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-16.961 |
0.000 |
0.000 |
y |
0.000 |
-16.961 |
0.000 |
z |
0.000 |
0.000 |
-14.030 |
|
Traceless |
| x | y | z |
x |
-1.466 |
0.000 |
0.000 |
y |
0.000 |
-1.466 |
0.000 |
z |
0.000 |
0.000 |
2.931 |
|
Polar |
3z2-r2 | 5.862 |
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 |
1.705 |
0.000 |
0.000 |
y |
0.000 |
1.705 |
0.000 |
z |
0.000 |
0.000 |
6.221 |
<r2> (average value of r
2) Å
2
<r2> |
34.556 |
(<r2>)1/2 |
5.878 |
Jump to
S1C1
Energy calculated at M06-2X/6-31+G**
| hartrees |
Energy at 0K | -168.507891 |
Energy at 298.15K | -168.508690 |
HF Energy | -168.507891 |
Nuclear repulsion energy | 60.444967 |
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 M06-2X/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' |
3527 |
3358 |
311.76 |
|
|
|
2 |
A' |
2389 |
2275 |
428.38 |
|
|
|
3 |
A' |
1327 |
1263 |
174.74 |
|
|
|
4 |
A' |
594 |
566 |
0.12 |
|
|
|
5 |
A' |
430 |
409 |
101.95 |
|
|
|
6 |
A" |
581 |
554 |
7.36 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 4423.9 cm
-1
Scaled (by 0.9522) Zero Point Vibrational Energy (zpe) 4212.5 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 M06-2X/6-31+G**
Point Group is Cs
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
O1 |
-0.002 |
-1.183 |
0.000 |
N2 |
0.000 |
0.022 |
0.000 |
C3 |
0.002 |
1.178 |
0.000 |
H4 |
0.003 |
2.243 |
0.000 |
Atom - Atom Distances (Å)
|
O1 |
N2 |
C3 |
H4 |
O1 | | 1.2056 | 2.3618 | 3.4263 |
N2 | 1.2056 | | 1.1562 | 2.2207 | C3 | 2.3618 | 1.1562 | | 1.0645 | H4 | 3.4263 | 2.2207 | 1.0645 | |
More geometry information
Calculated Bond Angles
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
O1 |
N2 |
C3 |
179.993 |
|
N2 |
C3 |
H4 |
179.977 |
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at M06-2X/6-31+G**
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
O |
-0.222 |
|
|
|
2 |
N |
0.055 |
|
|
|
3 |
C |
-0.133 |
|
|
|
4 |
H |
0.300 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
0.005 |
3.635 |
0.000 |
3.635 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-16.960 |
0.003 |
0.000 |
y |
0.003 |
-14.032 |
0.000 |
z |
0.000 |
0.000 |
-16.960 |
|
Traceless |
| x | y | z |
x |
-1.464 |
0.003 |
0.000 |
y |
0.003 |
2.928 |
0.000 |
z |
0.000 |
0.000 |
-1.464 |
|
Polar |
3z2-r2 | -2.928 |
x2-y2 | -2.928 |
xy | 0.003 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
1.703 |
0.007 |
0.000 |
y |
0.007 |
6.225 |
0.000 |
z |
0.000 |
0.000 |
1.703 |
<r2> (average value of r
2) Å
2
<r2> |
34.552 |
(<r2>)1/2 |
5.878 |