Jump to
S1C2
Energy calculated at HSEh1PBE/aug-cc-pVTZ
| hartrees |
Energy at 0K | -151.821802 |
Energy at 298.15K | |
HF Energy | -151.821802 |
Nuclear repulsion energy | 52.721851 |
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 HSEh1PBE/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 |
Σ |
3477 |
3344 |
123.08 |
49.52 |
0.23 |
0.38 |
2 |
Σ |
2124 |
2043 |
271.53 |
12.56 |
0.43 |
0.60 |
3 |
Σ |
1324 |
1274 |
22.26 |
46.85 |
0.13 |
0.24 |
4 |
Π |
576 |
554 |
0.53 |
0.23 |
0.75 |
0.86 |
4 |
Π |
532 |
512 |
9.07 |
0.59 |
0.75 |
0.86 |
5 |
Π |
442 |
425 |
21.19 |
0.17 |
0.75 |
0.86 |
5 |
Π |
338i |
325i |
118.95 |
6.29 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 4067.9 cm
-1
Scaled (by 0.9618) Zero Point Vibrational Energy (zpe) 3912.5 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 HSEh1PBE/aug-cc-pVTZ
Point Group is C∞v
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
C1 |
0.000 |
0.000 |
0.021 |
C2 |
0.000 |
0.000 |
-1.236 |
O3 |
0.000 |
0.000 |
1.199 |
H4 |
0.000 |
0.000 |
-2.298 |
Atom - Atom Distances (Å)
|
C1 |
C2 |
O3 |
H4 |
C1 | | 1.2572 | 1.1778 | 2.3188 |
C2 | 1.2572 | | 2.4350 | 1.0616 | O3 | 1.1778 | 2.4350 | | 3.4966 | H4 | 2.3188 | 1.0616 | 3.4966 | |
More geometry information
Calculated Bond Angles
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
C2 |
H4 |
180.000 |
|
C2 |
C1 |
O3 |
180.000 |
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HSEh1PBE/aug-cc-pVTZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
0.447 |
|
|
|
2 |
C |
-0.544 |
|
|
|
3 |
O |
-0.370 |
|
|
|
4 |
H |
0.468 |
|
|
|
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 |
-2.123 |
2.123 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-16.258 |
0.000 |
0.000 |
y |
0.000 |
-17.990 |
0.000 |
z |
0.000 |
0.000 |
-14.885 |
|
Traceless |
| x | y | z |
x |
0.180 |
0.000 |
0.000 |
y |
0.000 |
-2.419 |
0.000 |
z |
0.000 |
0.000 |
2.239 |
|
Polar |
3z2-r2 | 4.478 |
x2-y2 | 1.732 |
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 |
2.732 |
0.000 |
0.000 |
y |
0.000 |
3.054 |
0.000 |
z |
0.000 |
0.000 |
6.233 |
<r2> (average value of r
2) Å
2
<r2> |
36.177 |
(<r2>)1/2 |
6.015 |
Jump to
S1C1
Energy calculated at HSEh1PBE/aug-cc-pVTZ
| hartrees |
Energy at 0K | -151.823625 |
Energy at 298.15K | |
HF Energy | -151.823625 |
Nuclear repulsion energy | 52.601126 |
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 HSEh1PBE/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 |
A' |
3361 |
3233 |
50.46 |
74.79 |
0.30 |
0.46 |
2 |
A' |
2117 |
2036 |
353.84 |
9.55 |
0.68 |
0.81 |
3 |
A' |
1277 |
1229 |
5.68 |
40.45 |
0.15 |
0.26 |
4 |
A' |
574 |
552 |
6.97 |
3.47 |
0.69 |
0.82 |
5 |
A' |
456 |
438 |
233.43 |
1.28 |
0.19 |
0.32 |
6 |
A" |
510 |
490 |
2.95 |
0.94 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 4147.1 cm
-1
Scaled (by 0.9618) Zero Point Vibrational Energy (zpe) 3988.7 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 HSEh1PBE/aug-cc-pVTZ
Point Group is Cs
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
C1 |
0.000 |
0.046 |
0.000 |
C2 |
1.027 |
-0.731 |
0.000 |
O3 |
-1.032 |
0.593 |
0.000 |
H4 |
2.093 |
-0.630 |
0.000 |
Atom - Atom Distances (Å)
|
C1 |
C2 |
O3 |
H4 |
C1 | | 1.2875 | 1.1675 | 2.1995 |
C2 | 1.2875 | | 2.4471 | 1.0713 | O3 | 1.1675 | 2.4471 | | 3.3553 | H4 | 2.1995 | 1.0713 | 3.3553 | |
More geometry information
Calculated Bond Angles
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
C2 |
H4 |
137.456 |
|
C2 |
C1 |
O3 |
170.805 |
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HSEh1PBE/aug-cc-pVTZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
0.280 |
|
|
|
2 |
C |
-0.462 |
|
|
|
3 |
O |
-0.244 |
|
|
|
4 |
H |
0.427 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
1.661 |
0.218 |
0.000 |
1.675 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-15.132 |
0.606 |
0.000 |
y |
0.606 |
-19.178 |
0.000 |
z |
0.000 |
0.000 |
-16.389 |
|
Traceless |
| x | y | z |
x |
2.651 |
0.606 |
0.000 |
y |
0.606 |
-3.417 |
0.000 |
z |
0.000 |
0.000 |
0.766 |
|
Polar |
3z2-r2 | 1.532 |
x2-y2 | 4.046 |
xy | 0.606 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
5.225 |
-1.515 |
0.000 |
y |
-1.515 |
4.219 |
0.000 |
z |
0.000 |
0.000 |
3.128 |
<r2> (average value of r
2) Å
2
<r2> |
36.199 |
(<r2>)1/2 |
6.017 |