Jump to
S1C2
Energy calculated at B3PW91/aug-cc-pVTZ
| hartrees |
Energy at 0K | -189.098772 |
Energy at 298.15K | -189.099867 |
HF Energy | -189.098772 |
Nuclear repulsion energy | 63.396350 |
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 B3PW91/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' |
3606 |
3480 |
18.08 |
|
|
|
2 |
A' |
1884 |
1818 |
342.74 |
|
|
|
3 |
A' |
1297 |
1252 |
0.03 |
|
|
|
4 |
A' |
1087 |
1049 |
163.66 |
|
|
|
5 |
A' |
600 |
579 |
32.54 |
|
|
|
6 |
A" |
591 |
571 |
104.68 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 4532.8 cm
-1
Scaled (by 0.9651) Zero Point Vibrational Energy (zpe) 4374.6 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 B3PW91/aug-cc-pVTZ
Point Group is Cs
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
C1 |
0.000 |
0.437 |
0.000 |
O2 |
-1.058 |
-0.353 |
0.000 |
O3 |
1.154 |
0.186 |
0.000 |
H4 |
-0.769 |
-1.285 |
0.000 |
Atom - Atom Distances (Å)
|
C1 |
O2 |
O3 |
H4 |
C1 | | 1.3203 | 1.1809 | 1.8852 |
O2 | 1.3203 | | 2.2767 | 0.9754 | O3 | 1.1809 | 2.2767 | | 2.4206 | H4 | 1.8852 | 0.9754 | 2.4206 | |
More geometry information
Calculated Bond Angles
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
O2 |
H4 |
109.494 |
|
O2 |
C1 |
O3 |
130.989 |
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/aug-cc-pVTZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
0.266 |
|
|
|
2 |
O |
-0.153 |
|
|
|
3 |
O |
-0.284 |
|
|
|
4 |
H |
0.171 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-1.091 |
-1.679 |
0.000 |
2.002 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-20.132 |
0.800 |
0.000 |
y |
0.800 |
-14.080 |
0.000 |
z |
0.000 |
0.000 |
-16.314 |
|
Traceless |
| x | y | z |
x |
-4.935 |
0.800 |
0.000 |
y |
0.800 |
4.143 |
0.000 |
z |
0.000 |
0.000 |
0.792 |
|
Polar |
3z2-r2 | 1.584 |
x2-y2 | -6.052 |
xy | 0.800 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
3.961 |
0.196 |
0.000 |
y |
0.196 |
3.522 |
0.000 |
z |
0.000 |
0.000 |
2.421 |
<r2> (average value of r
2) Å
2
<r2> |
34.786 |
(<r2>)1/2 |
5.898 |
Jump to
S1C1
Energy calculated at B3PW91/aug-cc-pVTZ
| hartrees |
Energy at 0K | -189.101704 |
Energy at 298.15K | -189.102786 |
HF Energy | -189.101704 |
Nuclear repulsion energy | 63.154657 |
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 B3PW91/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' |
3816 |
3683 |
125.65 |
|
|
|
2 |
A' |
1920 |
1853 |
252.51 |
|
|
|
3 |
A' |
1242 |
1199 |
252.61 |
|
|
|
4 |
A' |
1105 |
1066 |
60.20 |
|
|
|
5 |
A' |
624 |
602 |
4.39 |
|
|
|
6 |
A" |
552 |
533 |
84.47 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 4629.3 cm
-1
Scaled (by 0.9651) Zero Point Vibrational Energy (zpe) 4467.8 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 B3PW91/aug-cc-pVTZ
Point Group is Cs
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
C1 |
0.000 |
0.406 |
0.000 |
O2 |
-0.940 |
-0.543 |
0.000 |
O3 |
1.166 |
0.253 |
0.000 |
H4 |
-1.806 |
-0.118 |
0.000 |
Atom - Atom Distances (Å)
|
C1 |
O2 |
O3 |
H4 |
C1 | | 1.3353 | 1.1760 | 1.8803 |
O2 | 1.3353 | | 2.2517 | 0.9643 | O3 | 1.1760 | 2.2517 | | 2.9952 | H4 | 1.8803 | 0.9643 | 2.9952 | |
More geometry information
Calculated Bond Angles
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
O2 |
H4 |
108.630 |
|
O2 |
C1 |
O3 |
127.320 |
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/aug-cc-pVTZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
0.231 |
|
|
|
2 |
O |
-0.185 |
|
|
|
3 |
O |
-0.271 |
|
|
|
4 |
H |
0.226 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-2.993 |
0.266 |
0.000 |
3.004 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-14.032 |
-0.914 |
0.000 |
y |
-0.914 |
-18.074 |
0.000 |
z |
0.000 |
0.000 |
-16.375 |
|
Traceless |
| x | y | z |
x |
3.192 |
-0.914 |
0.000 |
y |
-0.914 |
-2.871 |
0.000 |
z |
0.000 |
0.000 |
-0.322 |
|
Polar |
3z2-r2 | -0.643 |
x2-y2 | 4.042 |
xy | -0.914 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
4.361 |
0.134 |
0.000 |
y |
0.134 |
3.051 |
0.000 |
z |
0.000 |
0.000 |
2.469 |
<r2> (average value of r
2) Å
2
<r2> |
35.175 |
(<r2>)1/2 |
5.931 |