Jump to
S1C2
Energy calculated at PBEPBEultrafine/Def2TZVPP
| hartrees |
Energy at 0K | -188.985572 |
Energy at 298.15K | -188.986633 |
HF Energy | -188.985572 |
Nuclear repulsion energy | 62.813070 |
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 PBEPBEultrafine/Def2TZVPP
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' |
3421 |
3421 |
6.37 |
|
|
|
2 |
A' |
1812 |
1812 |
287.89 |
|
|
|
3 |
A' |
1259 |
1259 |
1.01 |
|
|
|
4 |
A' |
1029 |
1029 |
123.70 |
|
|
|
5 |
A' |
572 |
572 |
26.42 |
|
|
|
6 |
A" |
591 |
591 |
92.18 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 4341.4 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 4341.4 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 PBEPBEultrafine/Def2TZVPP
Point Group is Cs
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
C1 |
0.000 |
0.440 |
0.000 |
O2 |
-1.069 |
-0.353 |
0.000 |
O3 |
1.165 |
0.185 |
0.000 |
H4 |
-0.771 |
-1.296 |
0.000 |
Atom - Atom Distances (Å)
|
C1 |
O2 |
O3 |
H4 |
C1 | | 1.3310 | 1.1926 | 1.8990 |
O2 | 1.3310 | | 2.2978 | 0.9883 | O3 | 1.1926 | 2.2978 | | 2.4372 | H4 | 1.8990 | 0.9883 | 2.4372 | |
More geometry information
Calculated Bond Angles
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
O2 |
H4 |
109.030 |
|
O2 |
C1 |
O3 |
131.077 |
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBEultrafine/Def2TZVPP
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
0.144 |
|
|
|
2 |
O |
-0.177 |
|
|
|
3 |
O |
-0.165 |
|
|
|
4 |
H |
0.198 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-0.995 |
-1.724 |
0.000 |
1.990 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-19.995 |
0.765 |
0.000 |
y |
0.765 |
-14.257 |
0.000 |
z |
0.000 |
0.000 |
-16.410 |
|
Traceless |
| x | y | z |
x |
-4.662 |
0.765 |
0.000 |
y |
0.765 |
3.945 |
0.000 |
z |
0.000 |
0.000 |
0.716 |
|
Polar |
3z2-r2 | 1.433 |
x2-y2 | -5.738 |
xy | 0.765 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
3.851 |
0.334 |
0.000 |
y |
0.334 |
3.406 |
0.000 |
z |
0.000 |
0.000 |
2.100 |
<r2> (average value of r
2) Å
2
<r2> |
35.252 |
(<r2>)1/2 |
5.937 |
Jump to
S1C1
Energy calculated at PBEPBEultrafine/Def2TZVPP
| hartrees |
Energy at 0K | -188.988515 |
Energy at 298.15K | -188.989562 |
HF Energy | -188.988515 |
Nuclear repulsion energy | 62.562397 |
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 PBEPBEultrafine/Def2TZVPP
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' |
3689 |
3689 |
98.77 |
|
|
|
2 |
A' |
1844 |
1844 |
203.06 |
|
|
|
3 |
A' |
1199 |
1199 |
221.22 |
|
|
|
4 |
A' |
1059 |
1059 |
61.76 |
|
|
|
5 |
A' |
599 |
599 |
4.79 |
|
|
|
6 |
A" |
545 |
545 |
83.54 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 4466.7 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 4466.7 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 PBEPBEultrafine/Def2TZVPP
Point Group is Cs
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
C1 |
0.000 |
0.414 |
0.000 |
O2 |
-0.949 |
-0.546 |
0.000 |
O3 |
1.176 |
0.249 |
0.000 |
H4 |
-1.818 |
-0.105 |
0.000 |
Atom - Atom Distances (Å)
|
C1 |
O2 |
O3 |
H4 |
C1 | | 1.3495 | 1.1878 | 1.8900 |
O2 | 1.3495 | | 2.2690 | 0.9741 | O3 | 1.1878 | 2.2690 | | 3.0146 | H4 | 1.8900 | 0.9741 | 3.0146 | |
More geometry information
Calculated Bond Angles
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
O2 |
H4 |
107.754 |
|
O2 |
C1 |
O3 |
126.712 |
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBEultrafine/Def2TZVPP
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
0.064 |
|
|
|
2 |
O |
-0.148 |
|
|
|
3 |
O |
-0.145 |
|
|
|
4 |
H |
0.230 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-2.894 |
0.197 |
0.000 |
2.901 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-13.927 |
-0.883 |
0.000 |
y |
-0.883 |
-18.070 |
0.000 |
z |
0.000 |
0.000 |
-16.471 |
|
Traceless |
| x | y | z |
x |
3.343 |
-0.883 |
0.000 |
y |
-0.883 |
-2.871 |
0.000 |
z |
0.000 |
0.000 |
-0.473 |
|
Polar |
3z2-r2 | -0.946 |
x2-y2 | 4.143 |
xy | -0.883 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
4.308 |
0.216 |
0.000 |
y |
0.216 |
2.702 |
0.000 |
z |
0.000 |
0.000 |
2.137 |
<r2> (average value of r
2) Å
2
<r2> |
35.585 |
(<r2>)1/2 |
5.965 |