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S1C2
Vibrational Frequencies calculated at PBE1PBE/6-31G(2df,p)
Geometric Data calculated at PBE1PBE/6-31G(2df,p)
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
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S1C1
Energy calculated at PBE1PBE/6-31G(2df,p)
| hartrees |
Energy at 0K | -148.620433 |
Energy at 298.15K | |
HF Energy | -148.620433 |
Nuclear repulsion energy | 59.589184 |
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 PBE1PBE/6-31G(2df,p)
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 |
3672 |
3514 |
71.81 |
|
|
|
2 |
A1 |
2393 |
2290 |
124.63 |
|
|
|
3 |
A1 |
1615 |
1546 |
49.63 |
|
|
|
4 |
A1 |
1152 |
1102 |
10.23 |
|
|
|
5 |
B1 |
554 |
530 |
1.09 |
|
|
|
6 |
B1 |
432i |
413i |
256.12 |
|
|
|
7 |
B2 |
3793 |
3630 |
98.39 |
|
|
|
8 |
B2 |
1132 |
1084 |
3.03 |
|
|
|
9 |
B2 |
428 |
410 |
0.01 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 7153.9 cm
-1
Scaled (by 0.957) Zero Point Vibrational Energy (zpe) 6846.3 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 PBE1PBE/6-31G(2df,p)
Point Group is C2v
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
C1 |
0.000 |
0.000 |
0.218 |
N2 |
0.000 |
0.000 |
1.379 |
N3 |
0.000 |
0.000 |
-1.105 |
H4 |
0.000 |
0.864 |
-1.614 |
H5 |
0.000 |
-0.864 |
-1.614 |
Atom - Atom Distances (Å)
|
C1 |
N2 |
N3 |
H4 |
H5 |
C1 | | 1.1607 | 1.3234 | 2.0257 | 2.0257 |
N2 | 1.1607 | | 2.4841 | 3.1152 | 3.1152 | N3 | 1.3234 | 2.4841 | | 1.0026 | 1.0026 | H4 | 2.0257 | 3.1152 | 1.0026 | | 1.7276 | H5 | 2.0257 | 3.1152 | 1.0026 | 1.7276 | |
More geometry information
Calculated Bond Angles
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
N3 |
H4 |
120.504 |
|
C1 |
N3 |
H5 |
120.504 |
N2 |
C1 |
N3 |
180.000 |
|
H4 |
N3 |
H5 |
118.993 |
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBE1PBE/6-31G(2df,p)
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
0.353 |
|
|
|
2 |
N |
-0.326 |
|
|
|
3 |
N |
-0.648 |
|
|
|
4 |
H |
0.311 |
|
|
|
5 |
H |
0.311 |
|
|
|
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 |
-4.782 |
4.782 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-18.176 |
0.000 |
0.000 |
y |
0.000 |
-14.448 |
0.000 |
z |
0.000 |
0.000 |
-17.199 |
|
Traceless |
| x | y | z |
x |
-2.353 |
0.000 |
0.000 |
y |
0.000 |
3.240 |
0.000 |
z |
0.000 |
0.000 |
-0.887 |
|
Polar |
3z2-r2 | -1.774 |
x2-y2 | -3.729 |
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 |
1.957 |
0.000 |
0.000 |
y |
0.000 |
2.363 |
0.000 |
z |
0.000 |
0.000 |
4.887 |
<r2> (average value of r
2) Å
2
<r2> |
39.222 |
(<r2>)1/2 |
6.263 |