Jump to
S2C1
Energy calculated at ROHF/6-31G**
| | hartrees |
| Energy at 0K | -76.767364 |
| Energy at 298.15K | -76.767297 |
| Nuclear repulsion energy | 23.998273 |
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 ROHF/6-31G**
Geometric Data calculated at ROHF/6-31G**
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Jump to
S1C1
Energy calculated at ROHF/6-31G**
| | hartrees |
| Energy at 0K | -76.738111 |
| Energy at 298.15K | -76.738213 |
| HF Energy | -76.738111 |
| Nuclear repulsion energy | 23.363725 |
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 ROHF/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 |
3242 |
2771 |
9.76 |
|
|
|
| 2 |
A1 |
1597 |
1364 |
0.10 |
|
|
|
| 3 |
A1 |
1408 |
1203 |
9.21 |
|
|
|
| 4 |
B1 |
851 |
728 |
36.60 |
|
|
|
| 5 |
B2 |
3326 |
2843 |
13.00 |
|
|
|
| 6 |
B2 |
1087 |
929 |
0.51 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 5755.7 cm
-1
Scaled (by 0.8546) Zero Point Vibrational Energy (zpe) 4918.8 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 ROHF/6-31G**
Point Group is C2v
Cartesians (Å)
| Atom |
x (Å) |
y (Å) |
z (Å) |
| C1 |
0.000 |
0.000 |
-0.495 |
| C2 |
0.000 |
0.000 |
0.847 |
| H3 |
0.000 |
0.922 |
-1.056 |
| H4 |
0.000 |
-0.922 |
-1.056 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
H3 |
H4 |
| C1 | | 1.3423 | 1.0796 | 1.0796 |
C2 | 1.3423 | | 2.1150 | 2.1150 | H3 | 1.0796 | 2.1150 | | 1.8448 | H4 | 1.0796 | 2.1150 | 1.8448 | |
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at ROHF/6-31G**
Charges (e)
| Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
| 1 |
C |
-0.260 |
|
|
|
| 2 |
C |
-0.021 |
|
|
|
| 3 |
H |
0.141 |
|
|
|
| 4 |
H |
0.141 |
|
|
|
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 |
-0.462 |
0.462 |
| CHELPG |
|
|
|
|
| AIM |
|
|
|
|
| ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
| Primitive |
| | x | y | z |
| x |
-13.549 |
0.000 |
0.000 |
| y |
0.000 |
-11.840 |
0.000 |
| z |
0.000 |
0.000 |
-11.204 |
|
| Traceless |
| | x | y | z |
| x |
-2.027 |
0.000 |
0.000 |
| y |
0.000 |
0.536 |
0.000 |
| z |
0.000 |
0.000 |
1.490 |
|
| Polar |
| 3z2-r2 | 2.981 |
| x2-y2 | -1.708 |
| 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 |
0.000 |
0.000 |
0.000 |
| y |
0.000 |
0.000 |
0.000 |
| z |
0.000 |
0.000 |
0.000 |
<r2> (average value of r
2) Å
2
| <r2> |
17.328 |
| (<r2>)1/2 |
4.163 |