Jump to
S1C2
Energy calculated at PBE1PBE/6-31+G**
| hartrees |
Energy at 0K | -151.755566 |
Energy at 298.15K | |
HF Energy | -151.755566 |
Nuclear repulsion energy | 52.353581 |
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 PBE1PBE/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 |
Σ |
3501 |
3344 |
131.33 |
49.49 |
0.23 |
0.37 |
2 |
Σ |
2138 |
2042 |
258.86 |
8.30 |
0.59 |
0.75 |
3 |
Σ |
1329 |
1270 |
24.12 |
41.54 |
0.19 |
0.32 |
4 |
Π |
561 |
536 |
0.15 |
0.78 |
0.75 |
0.86 |
4 |
Π |
522 |
499 |
12.52 |
2.18 |
0.75 |
0.86 |
5 |
Π |
429 |
410 |
30.18 |
1.00 |
0.75 |
0.86 |
5 |
Π |
316i |
302i |
165.72 |
15.04 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 4081.3 cm
-1
Scaled (by 0.9553) Zero Point Vibrational Energy (zpe) 3898.8 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 PBE1PBE/6-31+G**
Point Group is C∞v
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
C1 |
0.000 |
0.000 |
0.020 |
C2 |
0.000 |
0.000 |
-1.245 |
O3 |
0.000 |
0.000 |
1.208 |
H4 |
0.000 |
0.000 |
-2.310 |
Atom - Atom Distances (Å)
|
C1 |
C2 |
O3 |
H4 |
C1 | | 1.2647 | 1.1877 | 2.3302 |
C2 | 1.2647 | | 2.4524 | 1.0655 | O3 | 1.1877 | 2.4524 | | 3.5179 | H4 | 2.3302 | 1.0655 | 3.5179 | |
More geometry information
Calculated Bond Angles
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
C2 |
H4 |
180.000 |
|
C2 |
C1 |
O3 |
180.000 |
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBE1PBE/6-31+G**
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
0.075 |
|
|
|
2 |
C |
0.147 |
|
|
|
3 |
O |
-0.473 |
|
|
|
4 |
H |
0.251 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
0.000 |
0.000 |
-2.221 |
2.221 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-18.124 |
0.000 |
0.000 |
y |
0.000 |
-16.280 |
0.000 |
z |
0.000 |
0.000 |
-14.970 |
|
Traceless |
| x | y | z |
x |
-2.499 |
0.000 |
0.000 |
y |
0.000 |
0.267 |
0.000 |
z |
0.000 |
0.000 |
2.231 |
|
Polar |
3z2-r2 | 4.463 |
x2-y2 | -1.844 |
xy | 0.000 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
2.174 |
0.000 |
0.000 |
y |
0.000 |
1.800 |
0.000 |
z |
0.000 |
0.000 |
6.214 |
<r2> (average value of r
2) Å
2
<r2> |
36.582 |
(<r2>)1/2 |
6.048 |
Jump to
S1C1
Energy calculated at PBE1PBE/6-31+G**
| hartrees |
Energy at 0K | -151.757216 |
Energy at 298.15K | |
HF Energy | -151.757216 |
Nuclear repulsion energy | 52.250909 |
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 PBE1PBE/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' |
3397 |
3245 |
55.42 |
73.76 |
0.33 |
0.50 |
2 |
A' |
2125 |
2030 |
341.10 |
7.02 |
0.74 |
0.85 |
3 |
A' |
1287 |
1230 |
7.39 |
36.54 |
0.24 |
0.39 |
4 |
A' |
542 |
518 |
5.47 |
6.40 |
0.68 |
0.81 |
5 |
A' |
454 |
433 |
246.67 |
6.58 |
0.14 |
0.25 |
6 |
A" |
493 |
471 |
2.56 |
1.53 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 4149.3 cm
-1
Scaled (by 0.9553) Zero Point Vibrational Energy (zpe) 3963.8 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 PBE1PBE/6-31+G**
Point Group is Cs
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
C1 |
0.000 |
0.049 |
0.000 |
C2 |
1.079 |
-0.663 |
0.000 |
O3 |
-1.077 |
0.525 |
0.000 |
H4 |
2.143 |
-0.519 |
0.000 |
Atom - Atom Distances (Å)
|
C1 |
C2 |
O3 |
H4 |
C1 | | 1.2927 | 1.1782 | 2.2172 |
C2 | 1.2927 | | 2.4623 | 1.0740 | O3 | 1.1782 | 2.4623 | | 3.3858 | H4 | 2.2172 | 1.0740 | 3.3858 | |
More geometry information
Calculated Bond Angles
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
C2 |
H4 |
138.880 |
|
C2 |
C1 |
O3 |
170.478 |
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBE1PBE/6-31+G**
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
0.205 |
|
|
|
2 |
C |
-0.052 |
|
|
|
3 |
O |
-0.361 |
|
|
|
4 |
H |
0.207 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
1.871 |
0.386 |
0.000 |
1.910 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-15.075 |
0.942 |
0.000 |
y |
0.942 |
-19.416 |
0.000 |
z |
0.000 |
0.000 |
-16.381 |
|
Traceless |
| x | y | z |
x |
2.823 |
0.942 |
0.000 |
y |
0.942 |
-3.688 |
0.000 |
z |
0.000 |
0.000 |
0.865 |
|
Polar |
3z2-r2 | 1.731 |
x2-y2 | 4.341 |
xy | 0.942 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
5.173 |
-1.832 |
0.000 |
y |
-1.832 |
3.529 |
0.000 |
z |
0.000 |
0.000 |
2.409 |
<r2> (average value of r
2) Å
2
<r2> |
36.588 |
(<r2>)1/2 |
6.049 |