Jump to
S1C2
Energy calculated at B3LYP/aug-cc-pVQZ
| hartrees |
Energy at 0K | -189.190579 |
Energy at 298.15K | -189.191663 |
HF Energy | -189.190579 |
Nuclear repulsion energy | 63.340381 |
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 B3LYP/aug-cc-pVQZ
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' |
3575 |
3464 |
16.23 |
|
|
|
2 |
A' |
1864 |
1806 |
338.96 |
|
|
|
3 |
A' |
1292 |
1252 |
0.50 |
|
|
|
4 |
A' |
1067 |
1034 |
166.13 |
|
|
|
5 |
A' |
599 |
580 |
31.08 |
|
|
|
6 |
A" |
585 |
566 |
105.02 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 4490.8 cm
-1
Scaled (by 0.9689) Zero Point Vibrational Energy (zpe) 4351.2 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 B3LYP/aug-cc-pVQZ
Point Group is Cs
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
C1 |
0.000 |
0.438 |
0.000 |
O2 |
-1.057 |
-0.358 |
0.000 |
O3 |
1.154 |
0.190 |
0.000 |
H4 |
-0.771 |
-1.291 |
0.000 |
Atom - Atom Distances (Å)
|
C1 |
O2 |
O3 |
H4 |
C1 | | 1.3235 | 1.1801 | 1.8931 |
O2 | 1.3235 | | 2.2780 | 0.9762 | O3 | 1.1801 | 2.2780 | | 2.4284 | H4 | 1.8931 | 0.9762 | 2.4284 | |
More geometry information
Calculated Bond Angles
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
O2 |
H4 |
109.893 |
|
O2 |
C1 |
O3 |
130.894 |
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/aug-cc-pVQZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
0.602 |
|
|
|
2 |
O |
-0.449 |
|
|
|
3 |
O |
-0.473 |
|
|
|
4 |
H |
0.320 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-1.055 |
-1.656 |
0.000 |
1.964 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-20.324 |
0.777 |
0.000 |
y |
0.777 |
-14.231 |
0.000 |
z |
0.000 |
0.000 |
-16.459 |
|
Traceless |
| x | y | z |
x |
-4.978 |
0.777 |
0.000 |
y |
0.777 |
4.160 |
0.000 |
z |
0.000 |
0.000 |
0.818 |
|
Polar |
3z2-r2 | 1.636 |
x2-y2 | -6.093 |
xy | 0.777 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
4.018 |
0.214 |
0.000 |
y |
0.214 |
3.613 |
0.000 |
z |
0.000 |
0.000 |
2.485 |
<r2> (average value of r
2) Å
2
<r2> |
34.940 |
(<r2>)1/2 |
5.911 |
Jump to
S1C1
Energy calculated at B3LYP/aug-cc-pVQZ
| hartrees |
Energy at 0K | -189.193700 |
Energy at 298.15K | -189.194768 |
HF Energy | -189.193700 |
Nuclear repulsion energy | 63.088199 |
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 B3LYP/aug-cc-pVQZ
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' |
3792 |
3674 |
125.03 |
|
|
|
2 |
A' |
1900 |
1841 |
245.39 |
|
|
|
3 |
A' |
1239 |
1201 |
237.34 |
|
|
|
4 |
A' |
1079 |
1045 |
80.23 |
|
|
|
5 |
A' |
623 |
603 |
4.46 |
|
|
|
6 |
A" |
543 |
526 |
84.80 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 4587.9 cm
-1
Scaled (by 0.9689) Zero Point Vibrational Energy (zpe) 4445.2 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 B3LYP/aug-cc-pVQZ
Point Group is Cs
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
C1 |
0.000 |
0.409 |
0.000 |
O2 |
-0.939 |
-0.547 |
0.000 |
O3 |
1.165 |
0.257 |
0.000 |
H4 |
-1.809 |
-0.131 |
0.000 |
Atom - Atom Distances (Å)
|
C1 |
O2 |
O3 |
H4 |
C1 | | 1.3399 | 1.1752 | 1.8884 |
O2 | 1.3399 | | 2.2525 | 0.9645 | O3 | 1.1752 | 2.2525 | | 2.9999 | H4 | 1.8884 | 0.9645 | 2.9999 | |
More geometry information
Calculated Bond Angles
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
O2 |
H4 |
108.972 |
|
O2 |
C1 |
O3 |
127.047 |
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/aug-cc-pVQZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
0.565 |
|
|
|
2 |
O |
-0.478 |
|
|
|
3 |
O |
-0.443 |
|
|
|
4 |
H |
0.356 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-2.966 |
0.281 |
0.000 |
2.979 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-14.208 |
-0.896 |
0.000 |
y |
-0.896 |
-18.234 |
0.000 |
z |
0.000 |
0.000 |
-16.522 |
|
Traceless |
| x | y | z |
x |
3.170 |
-0.896 |
0.000 |
y |
-0.896 |
-2.869 |
0.000 |
z |
0.000 |
0.000 |
-0.301 |
|
Polar |
3z2-r2 | -0.602 |
x2-y2 | 4.026 |
xy | -0.896 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
4.431 |
0.151 |
0.000 |
y |
0.151 |
3.118 |
0.000 |
z |
0.000 |
0.000 |
2.533 |
<r2> (average value of r
2) Å
2
<r2> |
35.325 |
(<r2>)1/2 |
5.944 |