Jump to
S1C2
Energy calculated at PBEPBEultrafine/6-31G*
| hartrees |
Energy at 0K | -168.401584 |
Energy at 298.15K | |
HF Energy | -168.401584 |
Nuclear repulsion energy | 59.807441 |
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/6-31G*
Mode Number |
Symmetry |
Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P |
Dep U |
1 |
Σ |
3477 |
3420 |
218.34 |
31.62 |
0.24 |
0.38 |
2 |
Σ |
2318 |
2279 |
266.71 |
15.19 |
0.17 |
0.29 |
3 |
Σ |
1299 |
1278 |
74.15 |
20.71 |
0.28 |
0.44 |
4 |
Π |
553 |
544 |
0.67 |
0.77 |
0.75 |
0.86 |
4 |
Π |
553 |
544 |
0.67 |
0.77 |
0.75 |
0.86 |
5 |
Π |
234i |
230i |
91.37 |
1.97 |
0.75 |
0.86 |
5 |
Π |
234i |
230i |
91.37 |
1.97 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 3865.4 cm
-1
Scaled (by 0.9835) Zero Point Vibrational Energy (zpe) 3801.6 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/6-31G*
Point Group is C∞v
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
O1 |
0.000 |
0.000 |
1.194 |
N2 |
0.000 |
0.000 |
-0.017 |
C3 |
0.000 |
0.000 |
-1.195 |
H4 |
0.000 |
0.000 |
-2.265 |
Atom - Atom Distances (Å)
|
O1 |
N2 |
C3 |
H4 |
O1 | | 1.2111 | 2.3890 | 3.4594 |
N2 | 1.2111 | | 1.1779 | 2.2483 | C3 | 2.3890 | 1.1779 | | 1.0704 | H4 | 3.4594 | 2.2483 | 1.0704 | |
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/6-31G*
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
O |
-0.431 |
|
|
|
2 |
N |
0.185 |
|
|
|
3 |
C |
-0.019 |
|
|
|
4 |
H |
0.265 |
|
|
|
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 |
-2.775 |
2.775 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-16.459 |
0.000 |
0.000 |
y |
0.000 |
-16.459 |
0.000 |
z |
0.000 |
0.000 |
-13.398 |
|
Traceless |
| x | y | z |
x |
-1.530 |
0.000 |
0.000 |
y |
0.000 |
-1.530 |
0.000 |
z |
0.000 |
0.000 |
3.061 |
|
Polar |
3z2-r2 | 6.122 |
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 |
1.370 |
0.000 |
0.000 |
y |
0.000 |
1.370 |
0.000 |
z |
0.000 |
0.000 |
5.527 |
<r2> (average value of r
2) Å
2
<r2> |
34.750 |
(<r2>)1/2 |
5.895 |
Jump to
S1C1
Energy calculated at PBEPBEultrafine/6-31G*
| hartrees |
Energy at 0K | -168.401982 |
Energy at 298.15K | -168.402644 |
HF Energy | -168.401982 |
Nuclear repulsion energy | 59.776565 |
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/6-31G*
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' |
3417 |
3360 |
146.84 |
|
|
|
2 |
A' |
2280 |
2242 |
290.49 |
|
|
|
3 |
A' |
1303 |
1281 |
55.40 |
|
|
|
4 |
A' |
547 |
538 |
3.98 |
|
|
|
5 |
A' |
351 |
346 |
149.81 |
|
|
|
6 |
A" |
551 |
542 |
0.98 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 4224.1 cm
-1
Scaled (by 0.9835) Zero Point Vibrational Energy (zpe) 4154.4 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/6-31G*
Point Group is Cs
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
O1 |
-0.945 |
-0.722 |
0.000 |
N2 |
0.000 |
0.030 |
0.000 |
C3 |
1.004 |
0.662 |
0.000 |
H4 |
1.542 |
1.592 |
0.000 |
Atom - Atom Distances (Å)
|
O1 |
N2 |
C3 |
H4 |
O1 | | 1.2084 | 2.3908 | 3.3976 |
N2 | 1.2084 | | 1.1860 | 2.1947 | C3 | 2.3908 | 1.1860 | | 1.0743 | H4 | 3.3976 | 2.1947 | 1.0743 | |
More geometry information
Calculated Bond Angles
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
O1 |
N2 |
C3 |
173.678 |
|
N2 |
C3 |
H4 |
152.297 |
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBEultrafine/6-31G*
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
O |
-0.410 |
|
|
|
2 |
N |
0.263 |
|
|
|
3 |
C |
-0.096 |
|
|
|
4 |
H |
0.243 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
1.570 |
1.943 |
0.000 |
2.498 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-16.119 |
1.382 |
0.000 |
y |
1.382 |
-14.328 |
0.000 |
z |
0.000 |
0.000 |
-16.494 |
|
Traceless |
| x | y | z |
x |
-0.708 |
1.382 |
0.000 |
y |
1.382 |
1.979 |
0.000 |
z |
0.000 |
0.000 |
-1.271 |
|
Polar |
3z2-r2 | -2.542 |
x2-y2 | -1.791 |
xy | 1.382 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
4.232 |
1.956 |
0.000 |
y |
1.956 |
2.839 |
0.000 |
z |
0.000 |
0.000 |
1.370 |
<r2> (average value of r
2) Å
2
<r2> |
34.691 |
(<r2>)1/2 |
5.890 |