Jump to
S1C2
Energy calculated at B2PLYP/6-31G*
| hartrees |
Energy at 0K | -148.635073 |
Energy at 298.15K | -148.637348 |
HF Energy | -148.485069 |
Nuclear repulsion energy | 58.901535 |
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 B2PLYP/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' |
3566 |
3385 |
38.72 |
|
|
|
2 |
A' |
2317 |
2199 |
70.32 |
|
|
|
3 |
A' |
1682 |
1597 |
46.46 |
|
|
|
4 |
A' |
1090 |
1034 |
5.92 |
|
|
|
5 |
A' |
645 |
612 |
264.75 |
|
|
|
6 |
A' |
475 |
451 |
26.57 |
|
|
|
7 |
A" |
3664 |
3478 |
51.54 |
|
|
|
8 |
A" |
1225 |
1163 |
0.19 |
|
|
|
9 |
A" |
401 |
381 |
0.35 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 7533.0 cm
-1
Scaled (by 0.9492) Zero Point Vibrational Energy (zpe) 7150.3 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 B2PLYP/6-31G*
Point Group is Cs
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
C1 |
0.000 |
0.219 |
0.000 |
N2 |
-0.032 |
1.390 |
0.000 |
N3 |
0.104 |
-1.129 |
0.000 |
H4 |
-0.249 |
-1.571 |
0.841 |
H5 |
-0.249 |
-1.571 |
-0.841 |
Atom - Atom Distances (Å)
|
C1 |
N2 |
N3 |
H4 |
H5 |
C1 | | 1.1722 | 1.3513 | 1.9925 | 1.9925 |
N2 | 1.1722 | | 2.5228 | 3.0856 | 3.0856 | N3 | 1.3513 | 2.5228 | | 1.0130 | 1.0130 | H4 | 1.9925 | 3.0856 | 1.0130 | | 1.6811 | H5 | 1.9925 | 3.0856 | 1.0130 | 1.6811 | |
More geometry information
Calculated Bond Angles
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
N3 |
H4 |
114.094 |
|
C1 |
N3 |
H5 |
114.094 |
N2 |
C1 |
N3 |
177.187 |
|
H4 |
N3 |
H5 |
112.152 |
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B2PLYP/6-31G*
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
0.492 |
|
|
|
2 |
N |
-0.454 |
|
|
|
3 |
N |
-0.804 |
|
|
|
4 |
H |
0.383 |
|
|
|
5 |
H |
0.383 |
|
|
|
Electric dipole moments
Electric Quadrupole moment
Quadrupole components in D Å
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
1.601 |
-0.003 |
0.000 |
y |
-0.003 |
4.752 |
0.000 |
z |
0.000 |
0.000 |
2.091 |
<r2> (average value of r
2) Å
2
<r2> |
40.020 |
(<r2>)1/2 |
6.326 |
Jump to
S1C1
Energy calculated at B2PLYP/6-31G*
| hartrees |
Energy at 0K | -148.633212 |
Energy at 298.15K | |
HF Energy | -148.483598 |
Nuclear repulsion energy | 59.079884 |
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 B2PLYP/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 |
A1 |
3651 |
3466 |
74.10 |
|
|
|
2 |
A1 |
2324 |
2206 |
101.01 |
|
|
|
3 |
A1 |
1658 |
1573 |
56.38 |
|
|
|
4 |
A1 |
1130 |
1073 |
11.08 |
|
|
|
5 |
B1 |
510 |
484 |
0.64 |
|
|
|
6 |
B1 |
475i |
451i |
348.60 |
|
|
|
7 |
B2 |
3768 |
3577 |
91.17 |
|
|
|
8 |
B2 |
1154 |
1095 |
4.77 |
|
|
|
9 |
B2 |
401 |
381 |
0.05 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 7060.0 cm
-1
Scaled (by 0.9492) Zero Point Vibrational Energy (zpe) 6701.4 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 B2PLYP/6-31G*
Point Group is C2v
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
C1 |
0.000 |
0.000 |
0.219 |
N2 |
0.000 |
0.000 |
1.392 |
N3 |
0.000 |
0.000 |
-1.115 |
H4 |
0.000 |
0.867 |
-1.627 |
H5 |
0.000 |
-0.867 |
-1.627 |
Atom - Atom Distances (Å)
|
C1 |
N2 |
N3 |
H4 |
H5 |
C1 | | 1.1739 | 1.3337 | 2.0386 | 2.0386 |
N2 | 1.1739 | | 2.5076 | 3.1410 | 3.1410 | N3 | 1.3337 | 2.5076 | | 1.0062 | 1.0062 | H4 | 2.0386 | 3.1410 | 1.0062 | | 1.7331 | H5 | 2.0386 | 3.1410 | 1.0062 | 1.7331 | |
More geometry information
Calculated Bond Angles
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
N3 |
H4 |
120.552 |
|
C1 |
N3 |
H5 |
120.552 |
N2 |
C1 |
N3 |
180.000 |
|
H4 |
N3 |
H5 |
118.897 |
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B2PLYP/6-31G*
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
0.470 |
|
|
|
2 |
N |
-0.416 |
|
|
|
3 |
N |
-0.825 |
|
|
|
4 |
H |
0.385 |
|
|
|
5 |
H |
0.385 |
|
|
|
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 |
-4.734 |
4.734 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-18.417 |
0.000 |
0.000 |
y |
0.000 |
-14.505 |
0.000 |
z |
0.000 |
0.000 |
-17.426 |
|
Traceless |
| x | y | z |
x |
-2.452 |
0.000 |
0.000 |
y |
0.000 |
3.416 |
0.000 |
z |
0.000 |
0.000 |
-0.965 |
|
Polar |
3z2-r2 | -1.929 |
x2-y2 | -3.912 |
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 |
1.493 |
0.000 |
0.000 |
y |
0.000 |
2.026 |
0.000 |
z |
0.000 |
0.000 |
4.776 |
<r2> (average value of r
2) Å
2
<r2> |
39.840 |
(<r2>)1/2 |
6.312 |