Jump to
S1C2
Energy calculated at B3LYP/6-31G**
| hartrees |
Energy at 0K | -114.415784 |
Energy at 298.15K | -114.417196 |
HF Energy | -114.415784 |
Nuclear repulsion energy | 30.554794 |
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/6-31G**
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' |
3700 |
3555 |
45.07 |
|
|
|
2 |
A' |
2808 |
2698 |
170.01 |
|
|
|
3 |
A' |
1519 |
1460 |
29.23 |
|
|
|
4 |
A' |
1332 |
1280 |
63.31 |
|
|
|
5 |
A' |
1211 |
1163 |
132.35 |
|
|
|
6 |
A" |
1094 |
1051 |
117.98 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 5832.0 cm
-1
Scaled (by 0.9608) Zero Point Vibrational Energy (zpe) 5603.4 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 B3LYP/6-31G**
Point Group is Cs
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
C1 |
0.011 |
0.747 |
0.000 |
O2 |
0.011 |
-0.572 |
0.000 |
H3 |
-1.091 |
0.967 |
0.000 |
H4 |
0.936 |
-0.873 |
0.000 |
Atom - Atom Distances (Å)
|
C1 |
O2 |
H3 |
H4 |
C1 | | 1.3198 | 1.1236 | 1.8655 |
O2 | 1.3198 | | 1.8935 | 0.9727 | H3 | 1.1236 | 1.8935 | | 2.7376 | H4 | 1.8655 | 0.9727 | 2.7376 | |
More geometry information
Calculated Bond Angles
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
O2 |
H4 |
107.971 |
|
O2 |
C1 |
H3 |
101.292 |
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/6-31G**
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.044 |
|
|
|
2 |
O |
-0.379 |
|
|
|
3 |
H |
0.075 |
|
|
|
4 |
H |
0.348 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
0.397 |
-1.594 |
0.000 |
1.643 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-10.822 |
-3.442 |
0.000 |
y |
-3.442 |
-13.461 |
0.000 |
z |
0.000 |
0.000 |
-11.617 |
|
Traceless |
| x | y | z |
x |
1.717 |
-3.442 |
0.000 |
y |
-3.442 |
-2.241 |
0.000 |
z |
0.000 |
0.000 |
0.525 |
|
Polar |
3z2-r2 | 1.049 |
x2-y2 | 2.639 |
xy | -3.442 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
2.443 |
-0.629 |
0.000 |
y |
-0.629 |
2.395 |
0.000 |
z |
0.000 |
0.000 |
1.364 |
<r2> (average value of r
2) Å
2
<r2> |
17.212 |
(<r2>)1/2 |
4.149 |
Jump to
S1C1
Energy calculated at B3LYP/6-31G**
| hartrees |
Energy at 0K | -114.407993 |
Energy at 298.15K | -114.409393 |
HF Energy | -114.407993 |
Nuclear repulsion energy | 30.525758 |
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/6-31G**
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' |
3501 |
3364 |
29.10 |
|
|
|
2 |
A' |
2714 |
2607 |
244.23 |
|
|
|
3 |
A' |
1480 |
1422 |
52.15 |
|
|
|
4 |
A' |
1345 |
1292 |
57.17 |
|
|
|
5 |
A' |
1215 |
1168 |
30.24 |
|
|
|
6 |
A" |
1014 |
974 |
37.64 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 5634.4 cm
-1
Scaled (by 0.9608) Zero Point Vibrational Energy (zpe) 5413.5 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/6-31G**
Point Group is Cs
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
C1 |
0.122 |
0.745 |
0.000 |
O2 |
0.122 |
-0.567 |
0.000 |
H3 |
-0.960 |
1.069 |
0.000 |
H4 |
-0.755 |
-1.006 |
0.000 |
Atom - Atom Distances (Å)
|
C1 |
O2 |
H3 |
H4 |
C1 | | 1.3115 | 1.1297 | 1.9582 |
O2 | 1.3115 | | 1.9614 | 0.9811 | H3 | 1.1297 | 1.9614 | | 2.0850 | H4 | 1.9582 | 0.9811 | 2.0850 | |
More geometry information
Calculated Bond Angles
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
O2 |
H4 |
116.590 |
|
O2 |
C1 |
H3 |
106.680 |
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/6-31G**
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
0.008 |
|
|
|
2 |
O |
-0.371 |
|
|
|
3 |
H |
0.043 |
|
|
|
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 |
|
-2.860 |
-1.665 |
0.000 |
3.309 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-12.097 |
0.060 |
0.000 |
y |
0.060 |
-12.895 |
0.000 |
z |
0.000 |
0.000 |
-11.595 |
|
Traceless |
| x | y | z |
x |
0.147 |
0.060 |
0.000 |
y |
0.060 |
-1.048 |
0.000 |
z |
0.000 |
0.000 |
0.901 |
|
Polar |
3z2-r2 | 1.802 |
x2-y2 | 0.797 |
xy | 0.060 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
2.308 |
-0.054 |
0.000 |
y |
-0.054 |
2.887 |
0.000 |
z |
0.000 |
0.000 |
1.384 |
<r2> (average value of r
2) Å
2
<r2> |
17.371 |
(<r2>)1/2 |
4.168 |