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S2C1
Vibrational Frequencies calculated at ROHF/TZVP
Geometric Data calculated at ROHF/TZVP
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
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S1C1
Energy calculated at ROHF/TZVP
| | hartrees |
| Energy at 0K | -76.759591 |
| Energy at 298.15K | -76.759700 |
| HF Energy | -76.759591 |
| Nuclear repulsion energy | 23.443837 |
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/TZVP
| 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 |
3217 |
3217 |
9.36 |
|
|
|
| 2 |
A1 |
1583 |
1583 |
0.04 |
|
|
|
| 3 |
A1 |
1401 |
1401 |
9.75 |
|
|
|
| 4 |
B1 |
870 |
870 |
41.74 |
|
|
|
| 5 |
B2 |
3300 |
3300 |
8.53 |
|
|
|
| 6 |
B2 |
1083 |
1083 |
1.09 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 5726.8 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 5726.8 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/TZVP
Point Group is C2v
Cartesians (Å)
| Atom |
x (Å) |
y (Å) |
z (Å) |
| C1 |
0.000 |
0.000 |
-0.493 |
| C2 |
0.000 |
0.000 |
0.843 |
| H3 |
0.000 |
0.922 |
-1.052 |
| H4 |
0.000 |
-0.922 |
-1.052 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
H3 |
H4 |
| C1 | | 1.3360 | 1.0789 | 1.0789 |
C2 | 1.3360 | | 2.1082 | 2.1082 | H3 | 1.0789 | 2.1082 | | 1.8446 | H4 | 1.0789 | 2.1082 | 1.8446 | |
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at ROHF/TZVP
Charges (e)
| Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
| 1 |
C |
-0.194 |
|
|
|
| 2 |
C |
-0.031 |
|
|
|
| 3 |
H |
0.113 |
|
|
|
| 4 |
H |
0.113 |
|
|
|
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 |
-0.502 |
0.502 |
| CHELPG |
|
|
|
|
| AIM |
|
|
|
|
| ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
| Primitive |
| | x | y | z |
| x |
-13.978 |
0.000 |
0.000 |
| y |
0.000 |
-12.055 |
0.000 |
| z |
0.000 |
0.000 |
-11.467 |
|
| Traceless |
| | x | y | z |
| x |
-2.217 |
0.000 |
0.000 |
| y |
0.000 |
0.667 |
0.000 |
| z |
0.000 |
0.000 |
1.549 |
|
| Polar |
| 3z2-r2 | 3.099 |
| x2-y2 | -1.923 |
| 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> |
17.448 |
| (<r2>)1/2 |
4.177 |