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S2C1
Vibrational Frequencies calculated at mPW1PW91/aug-cc-pVTZ
Geometric Data calculated at mPW1PW91/aug-cc-pVTZ
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
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S1C1
Energy calculated at mPW1PW91/aug-cc-pVTZ
| | hartrees |
| Energy at 0K | -77.197792 |
| Energy at 298.15K | -77.197874 |
| HF Energy | -77.197792 |
| Nuclear repulsion energy | 23.719103 |
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 mPW1PW91/aug-cc-pVTZ
| 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 |
3058 |
2930 |
5.08 |
|
|
|
| 2 |
A1 |
1604 |
1537 |
3.34 |
|
|
|
| 3 |
A1 |
1401 |
1342 |
3.40 |
|
|
|
| 4 |
B1 |
823 |
788 |
12.61 |
|
|
|
| 5 |
B2 |
3131 |
2999 |
2.92 |
|
|
|
| 6 |
B2 |
992 |
950 |
2.25 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 5503.5 cm
-1
Scaled (by 0.9581) Zero Point Vibrational Energy (zpe) 5272.9 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 mPW1PW91/aug-cc-pVTZ
Point Group is C2v
Cartesians (Å)
| Atom |
x (Å) |
y (Å) |
z (Å) |
| C1 |
0.000 |
0.000 |
-0.480 |
| C2 |
0.000 |
0.000 |
0.828 |
| H3 |
0.000 |
0.932 |
-1.044 |
| H4 |
0.000 |
-0.932 |
-1.044 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
H3 |
H4 |
| C1 | | 1.3076 | 1.0894 | 1.0894 |
C2 | 1.3076 | | 2.0907 | 2.0907 | H3 | 1.0894 | 2.0907 | | 1.8644 | H4 | 1.0894 | 2.0907 | 1.8644 | |
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at mPW1PW91/aug-cc-pVTZ
Charges (e)
| Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
| 1 |
C |
-0.460 |
|
|
|
| 2 |
C |
-0.124 |
|
|
|
| 3 |
H |
0.292 |
|
|
|
| 4 |
H |
0.292 |
|
|
|
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 |
-0.615 |
0.615 |
| CHELPG |
|
|
|
|
| AIM |
|
|
|
|
| ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
| Primitive |
| | x | y | z |
| x |
-13.945 |
0.000 |
0.000 |
| y |
0.000 |
-12.096 |
0.000 |
| z |
0.000 |
0.000 |
-11.329 |
|
| Traceless |
| | x | y | z |
| x |
-2.233 |
0.000 |
0.000 |
| y |
0.000 |
0.541 |
0.000 |
| z |
0.000 |
0.000 |
1.692 |
|
| Polar |
| 3z2-r2 | 3.384 |
| x2-y2 | -1.849 |
| 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 |
3.367 |
0.000 |
0.000 |
| y |
0.000 |
3.248 |
0.000 |
| z |
0.000 |
0.000 |
4.632 |
<r2> (average value of r
2) Å
2
| <r2> |
17.189 |
| (<r2>)1/2 |
4.146 |