Jump to
S1C2
Energy calculated at B3PW91/6-31G(2df,p)
| hartrees |
Energy at 0K | -114.377959 |
Energy at 298.15K | -114.379375 |
HF Energy | -114.377959 |
Nuclear repulsion energy | 30.735450 |
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 B3PW91/6-31G(2df,p)
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' |
3727 |
3584 |
56.35 |
|
|
|
2 |
A' |
2815 |
2707 |
147.86 |
|
|
|
3 |
A' |
1518 |
1459 |
19.72 |
|
|
|
4 |
A' |
1355 |
1302 |
58.00 |
|
|
|
5 |
A' |
1217 |
1170 |
126.92 |
|
|
|
6 |
A" |
1102 |
1060 |
107.05 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 5867.0 cm
-1
Scaled (by 0.9614) Zero Point Vibrational Energy (zpe) 5640.6 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 B3PW91/6-31G(2df,p)
Point Group is Cs
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
C1 |
0.011 |
0.742 |
0.000 |
O2 |
0.011 |
-0.568 |
0.000 |
H3 |
-1.090 |
0.966 |
0.000 |
H4 |
0.932 |
-0.868 |
0.000 |
Atom - Atom Distances (Å)
|
C1 |
O2 |
H3 |
H4 |
C1 | | 1.3099 | 1.1243 | 1.8546 |
O2 | 1.3099 | | 1.8887 | 0.9681 | H3 | 1.1243 | 1.8887 | | 2.7301 | H4 | 1.8546 | 0.9681 | 2.7301 | |
More geometry information
Calculated Bond Angles
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
O2 |
H4 |
108.062 |
|
O2 |
C1 |
H3 |
101.502 |
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/6-31G(2df,p)
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.223 |
|
|
|
2 |
O |
-0.243 |
|
|
|
3 |
H |
0.123 |
|
|
|
4 |
H |
0.343 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
0.328 |
-1.670 |
0.000 |
1.702 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-10.738 |
-3.369 |
0.000 |
y |
-3.369 |
-13.369 |
0.000 |
z |
0.000 |
0.000 |
-11.681 |
|
Traceless |
| x | y | z |
x |
1.787 |
-3.369 |
0.000 |
y |
-3.369 |
-2.160 |
0.000 |
z |
0.000 |
0.000 |
0.373 |
|
Polar |
3z2-r2 | 0.745 |
x2-y2 | 2.632 |
xy | -3.369 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
2.539 |
-0.567 |
0.000 |
y |
-0.567 |
2.522 |
0.000 |
z |
0.000 |
0.000 |
1.612 |
<r2> (average value of r
2) Å
2
<r2> |
17.080 |
(<r2>)1/2 |
4.133 |
Jump to
S1C1
Energy calculated at B3PW91/6-31G(2df,p)
| hartrees |
Energy at 0K | -114.371102 |
Energy at 298.15K | -114.372507 |
HF Energy | -114.371102 |
Nuclear repulsion energy | 30.692017 |
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 B3PW91/6-31G(2df,p)
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' |
3569 |
3431 |
18.22 |
|
|
|
2 |
A' |
2739 |
2633 |
207.74 |
|
|
|
3 |
A' |
1482 |
1424 |
47.41 |
|
|
|
4 |
A' |
1366 |
1313 |
55.12 |
|
|
|
5 |
A' |
1222 |
1175 |
29.91 |
|
|
|
6 |
A" |
1028 |
988 |
32.25 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 5702.5 cm
-1
Scaled (by 0.9614) Zero Point Vibrational Energy (zpe) 5482.4 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 B3PW91/6-31G(2df,p)
Point Group is Cs
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
C1 |
0.122 |
0.740 |
0.000 |
O2 |
0.122 |
-0.564 |
0.000 |
H3 |
-0.959 |
1.065 |
0.000 |
H4 |
-0.754 |
-0.991 |
0.000 |
Atom - Atom Distances (Å)
|
C1 |
O2 |
H3 |
H4 |
C1 | | 1.3041 | 1.1288 | 1.9398 |
O2 | 1.3041 | | 1.9554 | 0.9747 | H3 | 1.1288 | 1.9554 | | 2.0661 | H4 | 1.9398 | 0.9747 | 2.0661 | |
More geometry information
Calculated Bond Angles
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
O2 |
H4 |
115.950 |
|
O2 |
C1 |
H3 |
106.754 |
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/6-31G(2df,p)
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.180 |
|
|
|
2 |
O |
-0.242 |
|
|
|
3 |
H |
0.097 |
|
|
|
4 |
H |
0.325 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-2.744 |
-1.728 |
0.000 |
3.243 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-11.917 |
-0.029 |
0.000 |
y |
-0.029 |
-12.835 |
0.000 |
z |
0.000 |
0.000 |
-11.666 |
|
Traceless |
| x | y | z |
x |
0.334 |
-0.029 |
0.000 |
y |
-0.029 |
-1.044 |
0.000 |
z |
0.000 |
0.000 |
0.710 |
|
Polar |
3z2-r2 | 1.420 |
x2-y2 | 0.918 |
xy | -0.029 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
2.412 |
-0.069 |
0.000 |
y |
-0.069 |
2.926 |
0.000 |
z |
0.000 |
0.000 |
1.626 |
<r2> (average value of r
2) Å
2
<r2> |
17.226 |
(<r2>)1/2 |
4.150 |