Jump to
S1C2
S2C1
S2C2
Energy calculated at PBEPBEultrafine/6-31G**
| hartrees |
Energy at 0K | -131.262116 |
Energy at 298.15K | -131.261406 |
HF Energy | -131.262116 |
Nuclear repulsion energy | 46.901049 |
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' |
3338 |
3292 |
36.97 |
|
|
|
2 |
A' |
1820 |
1795 |
23.58 |
|
|
|
3 |
A' |
1225 |
1208 |
3.94 |
|
|
|
4 |
A' |
467 |
460 |
28.35 |
|
|
|
5 |
A' |
383 |
378 |
24.52 |
|
|
|
6 |
A" |
438 |
432 |
1.95 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 3835.4 cm
-1
Scaled (by 0.9863) Zero Point Vibrational Energy (zpe) 3782.8 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) |
C1 |
0.063 |
-1.230 |
0.000 |
C2 |
0.000 |
0.083 |
0.000 |
N3 |
-0.140 |
1.292 |
0.000 |
H4 |
0.604 |
-2.163 |
0.000 |
Atom - Atom Distances (Å)
|
C1 |
C2 |
N3 |
H4 |
C1 | | 1.3149 | 2.5299 | 1.0785 |
C2 | 1.3149 | | 1.2165 | 2.3264 | N3 | 2.5299 | 1.2165 | | 3.5342 | H4 | 1.0785 | 2.3264 | 3.5342 | |
More geometry information
Calculated Bond Angles
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
C2 |
N3 |
176.127 |
|
C2 |
C1 |
H4 |
152.677 |
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Jump to
S1C1
S2C1
S2C2
Energy calculated at PBEPBEultrafine/6-31G**
| hartrees |
Energy at 0K | -131.261518 |
Energy at 298.15K | |
HF Energy | -131.261518 |
Nuclear repulsion energy | 46.947222 |
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 |
3397 |
3351 |
68.47 |
|
|
|
2 |
Σ |
1785 |
1760 |
24.10 |
|
|
|
3 |
Σ |
1254 |
1237 |
3.08 |
|
|
|
4 |
Π |
441 |
435 |
0.91 |
|
|
|
4 |
Π |
441 |
435 |
0.91 |
|
|
|
5 |
Π |
296i |
292i |
48.82 |
|
|
|
5 |
Π |
296i |
292i |
48.82 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 3362.5 cm
-1
Scaled (by 0.9863) Zero Point Vibrational Energy (zpe) 3316.4 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 C∞v
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
C1 |
0.000 |
0.000 |
-1.220 |
C2 |
0.000 |
0.000 |
0.081 |
N3 |
0.000 |
0.000 |
1.304 |
H4 |
0.000 |
0.000 |
-2.293 |
Atom - Atom Distances (Å)
|
C1 |
C2 |
N3 |
H4 |
C1 | | 1.3006 | 2.5238 | 1.0736 |
C2 | 1.3006 | | 1.2232 | 2.3743 | N3 | 2.5238 | 1.2232 | | 3.5975 | H4 | 1.0736 | 2.3743 | 3.5975 | |
More geometry information
Calculated Bond Angles
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
C2 |
N3 |
180.000 |
|
C2 |
C1 |
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 |
C |
-0.029 |
|
|
|
2 |
C |
0.294 |
|
|
|
3 |
N |
-0.467 |
|
|
|
4 |
H |
0.203 |
|
|
|
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 |
-3.190 |
3.190 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-16.884 |
0.000 |
0.000 |
y |
0.000 |
-16.884 |
0.000 |
z |
0.000 |
0.000 |
-15.115 |
|
Traceless |
| x | y | z |
x |
-0.885 |
0.000 |
0.000 |
y |
0.000 |
-0.885 |
0.000 |
z |
0.000 |
0.000 |
1.770 |
|
Polar |
3z2-r2 | 3.540 |
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 |
1.653 |
0.000 |
0.000 |
y |
0.000 |
1.653 |
0.000 |
z |
0.000 |
0.000 |
6.319 |
<r2> (average value of r
2) Å
2
<r2> |
36.307 |
(<r2>)1/2 |
6.026 |
Jump to
S1C1
S1C2
S2C2
Energy calculated at PBEPBEultrafine/6-31G**
| hartrees |
Energy at 0K | -131.234709 |
Energy at 298.15K | -131.234103 |
HF Energy | -131.234709 |
Nuclear repulsion energy | 46.561849 |
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' |
3003 |
2962 |
12.97 |
|
|
|
2 |
A' |
2028 |
2000 |
13.91 |
|
|
|
3 |
A' |
1097 |
1082 |
18.15 |
|
|
|
4 |
A' |
884 |
872 |
65.69 |
|
|
|
5 |
A' |
433 |
427 |
20.11 |
|
|
|
6 |
A" |
301 |
297 |
7.56 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 3873.7 cm
-1
Scaled (by 0.9863) Zero Point Vibrational Energy (zpe) 3820.7 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 PBEPBEultrafine/6-31G**
Point Group is Cs
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
C1 |
0.323 |
-1.246 |
0.000 |
C2 |
0.000 |
0.090 |
0.000 |
N3 |
-0.479 |
1.192 |
0.000 |
H4 |
1.421 |
-1.409 |
0.000 |
Atom - Atom Distances (Å)
|
C1 |
C2 |
N3 |
H4 |
C1 | | 1.3739 | 2.5665 | 1.1100 |
C2 | 1.3739 | | 1.2022 | 2.0648 | N3 | 2.5665 | 1.2022 | | 3.2210 | H4 | 1.1100 | 2.0648 | 3.2210 | |
More geometry information
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 |
C |
-0.103 |
|
|
|
2 |
C |
0.326 |
|
|
|
3 |
N |
-0.390 |
|
|
|
4 |
H |
0.166 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
1.896 |
-0.987 |
0.000 |
2.137 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-16.014 |
-1.399 |
0.000 |
y |
-1.399 |
-21.050 |
0.000 |
z |
0.000 |
0.000 |
-15.548 |
|
Traceless |
| x | y | z |
x |
2.285 |
-1.399 |
0.000 |
y |
-1.399 |
-5.269 |
0.000 |
z |
0.000 |
0.000 |
2.984 |
|
Polar |
3z2-r2 | 5.967 |
x2-y2 | 5.036 |
xy | -1.399 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
2.912 |
-1.485 |
0.000 |
y |
-1.485 |
5.859 |
0.000 |
z |
0.000 |
0.000 |
2.153 |
<r2> (average value of r
2) Å
2
<r2> |
36.498 |
(<r2>)1/2 |
6.041 |
Jump to
S1C1
S1C2
S2C1
Energy calculated at PBEPBEultrafine/6-31G**
| hartrees |
Energy at 0K | -131.234709 |
Energy at 298.15K | -131.234103 |
HF Energy | -131.234709 |
Nuclear repulsion energy | 46.561849 |
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**
Geometric Data calculated at PBEPBEultrafine/6-31G**
Point Group is Cs
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability