Jump to
S1C2
Energy calculated at mPW1PW91/6-31+G**
| hartrees |
Energy at 0K | -189.054107 |
Energy at 298.15K | -189.055203 |
HF Energy | -189.054107 |
Nuclear repulsion energy | 63.266928 |
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 mPW1PW91/6-31+G**
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' |
3672 |
3495 |
28.29 |
|
|
|
2 |
A' |
1914 |
1822 |
380.56 |
|
|
|
3 |
A' |
1296 |
1233 |
1.87 |
|
|
|
4 |
A' |
1117 |
1063 |
179.26 |
|
|
|
5 |
A' |
600 |
571 |
39.00 |
|
|
|
6 |
A" |
599 |
570 |
131.60 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 4598.6 cm
-1
Scaled (by 0.9518) Zero Point Vibrational Energy (zpe) 4376.9 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 mPW1PW91/6-31+G**
Point Group is Cs
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
C1 |
0.000 |
0.441 |
0.000 |
O2 |
-1.060 |
-0.347 |
0.000 |
O3 |
1.157 |
0.176 |
0.000 |
H4 |
-0.778 |
-1.280 |
0.000 |
Atom - Atom Distances (Å)
|
C1 |
O2 |
O3 |
H4 |
C1 | | 1.3204 | 1.1872 | 1.8884 |
O2 | 1.3204 | | 2.2783 | 0.9754 | O3 | 1.1872 | 2.2783 | | 2.4220 | H4 | 1.8884 | 0.9754 | 2.4220 | |
More geometry information
Calculated Bond Angles
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
O2 |
H4 |
109.771 |
|
O2 |
C1 |
O3 |
130.540 |
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at mPW1PW91/6-31+G**
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
0.361 |
|
|
|
2 |
O |
-0.383 |
|
|
|
3 |
O |
-0.344 |
|
|
|
4 |
H |
0.366 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-1.091 |
-1.768 |
0.000 |
2.077 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-20.685 |
0.821 |
0.000 |
y |
0.821 |
-13.886 |
0.000 |
z |
0.000 |
0.000 |
-16.399 |
|
Traceless |
| x | y | z |
x |
-5.543 |
0.821 |
0.000 |
y |
0.821 |
4.656 |
0.000 |
z |
0.000 |
0.000 |
0.887 |
|
Polar |
3z2-r2 | 1.774 |
x2-y2 | -6.799 |
xy | 0.821 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
3.771 |
0.144 |
0.000 |
y |
0.144 |
2.983 |
0.000 |
z |
0.000 |
0.000 |
1.993 |
<r2> (average value of r
2) Å
2
<r2> |
34.937 |
(<r2>)1/2 |
5.911 |
Jump to
S1C1
Energy calculated at mPW1PW91/6-31+G**
| hartrees |
Energy at 0K | -189.056808 |
Energy at 298.15K | -189.057887 |
HF Energy | -189.056808 |
Nuclear repulsion energy | 63.022772 |
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 mPW1PW91/6-31+G**
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' |
3870 |
3683 |
139.80 |
|
|
|
2 |
A' |
1948 |
1854 |
276.73 |
|
|
|
3 |
A' |
1246 |
1186 |
294.03 |
|
|
|
4 |
A' |
1129 |
1074 |
33.16 |
|
|
|
5 |
A' |
621 |
591 |
4.88 |
|
|
|
6 |
A" |
556 |
530 |
103.36 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 4685.1 cm
-1
Scaled (by 0.9518) Zero Point Vibrational Energy (zpe) 4459.3 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 mPW1PW91/6-31+G**
Point Group is Cs
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
C1 |
0.000 |
0.407 |
0.000 |
O2 |
-0.945 |
-0.536 |
0.000 |
O3 |
1.171 |
0.245 |
0.000 |
H4 |
-1.812 |
-0.112 |
0.000 |
Atom - Atom Distances (Å)
|
C1 |
O2 |
O3 |
H4 |
C1 | | 1.3344 | 1.1821 | 1.8844 |
O2 | 1.3344 | | 2.2550 | 0.9651 | O3 | 1.1821 | 2.2550 | | 3.0038 | H4 | 1.8844 | 0.9651 | 3.0038 | |
More geometry information
Calculated Bond Angles
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
O2 |
H4 |
109.013 |
|
O2 |
C1 |
O3 |
127.190 |
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at mPW1PW91/6-31+G**
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
0.334 |
|
|
|
2 |
O |
-0.391 |
|
|
|
3 |
O |
-0.328 |
|
|
|
4 |
H |
0.385 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-3.181 |
0.444 |
0.000 |
3.212 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-14.018 |
-1.105 |
0.000 |
y |
-1.105 |
-18.230 |
0.000 |
z |
0.000 |
0.000 |
-16.469 |
|
Traceless |
| x | y | z |
x |
3.332 |
-1.105 |
0.000 |
y |
-1.105 |
-2.986 |
0.000 |
z |
0.000 |
0.000 |
-0.346 |
|
Polar |
3z2-r2 | -0.691 |
x2-y2 | 4.212 |
xy | -1.105 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
4.180 |
0.128 |
0.000 |
y |
0.128 |
2.630 |
0.000 |
z |
0.000 |
0.000 |
2.047 |
<r2> (average value of r
2) Å
2
<r2> |
35.313 |
(<r2>)1/2 |
5.942 |