Jump to
S1C2
Energy calculated at PBEPBE/Def2TZVPP
| hartrees |
Energy at 0K | -151.816089 |
Energy at 298.15K | |
HF Energy | -151.816089 |
Nuclear repulsion energy | 52.187565 |
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 PBEPBE/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 |
Σ |
3402 |
3361 |
110.01 |
48.20 |
0.22 |
0.36 |
2 |
Σ |
2064 |
2040 |
209.46 |
3.09 |
0.48 |
0.65 |
3 |
Σ |
1268 |
1253 |
20.28 |
37.91 |
0.19 |
0.32 |
4 |
Π |
544 |
538 |
0.94 |
0.73 |
0.75 |
0.86 |
4 |
Π |
502 |
496 |
9.17 |
1.52 |
0.75 |
0.86 |
5 |
Π |
429 |
424 |
23.71 |
0.34 |
0.75 |
0.86 |
5 |
Π |
387i |
383i |
122.73 |
7.63 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 3911.3 cm
-1
Scaled (by 0.9879) Zero Point Vibrational Energy (zpe) 3863.9 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 PBEPBE/Def2TZVPP
Point Group is C∞v
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
C1 |
0.000 |
0.000 |
0.019 |
C2 |
0.000 |
0.000 |
-1.248 |
O3 |
0.000 |
0.000 |
1.211 |
H4 |
0.000 |
0.000 |
-2.317 |
Atom - Atom Distances (Å)
|
C1 |
C2 |
O3 |
H4 |
C1 | | 1.2678 | 1.1922 | 2.3366 |
C2 | 1.2678 | | 2.4599 | 1.0688 | O3 | 1.1922 | 2.4599 | | 3.5288 | H4 | 2.3366 | 1.0688 | 3.5288 | |
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 PBEPBE/Def2TZVPP
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
0.114 |
|
|
|
2 |
C |
-0.245 |
|
|
|
3 |
O |
-0.148 |
|
|
|
4 |
H |
0.279 |
|
|
|
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 |
-1.982 |
1.982 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-16.292 |
0.000 |
0.000 |
y |
0.000 |
-18.053 |
0.000 |
z |
0.000 |
0.000 |
-14.802 |
|
Traceless |
| x | y | z |
x |
0.135 |
0.000 |
0.000 |
y |
0.000 |
-2.506 |
0.000 |
z |
0.000 |
0.000 |
2.371 |
|
Polar |
3z2-r2 | 4.742 |
x2-y2 | 1.761 |
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 |
2.210 |
0.000 |
0.000 |
y |
0.000 |
2.478 |
0.000 |
z |
0.000 |
0.000 |
6.152 |
<r2> (average value of r
2) Å
2
<r2> |
36.698 |
(<r2>)1/2 |
6.058 |
Jump to
S1C1
Energy calculated at PBEPBE/Def2TZVPP
| hartrees |
Energy at 0K | -151.819013 |
Energy at 298.15K | |
HF Energy | -151.819013 |
Nuclear repulsion energy | 52.037883 |
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 PBEPBE/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' |
3256 |
3217 |
31.37 |
82.33 |
0.31 |
0.47 |
2 |
A' |
2041 |
2016 |
258.78 |
3.48 |
0.75 |
0.85 |
3 |
A' |
1220 |
1206 |
6.22 |
34.06 |
0.22 |
0.36 |
4 |
A' |
555 |
548 |
64.07 |
5.38 |
0.47 |
0.64 |
5 |
A' |
509 |
503 |
140.29 |
3.12 |
0.12 |
0.21 |
6 |
A" |
481 |
475 |
1.41 |
0.42 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 4031.3 cm
-1
Scaled (by 0.9879) Zero Point Vibrational Energy (zpe) 3982.5 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 PBEPBE/Def2TZVPP
Point Group is Cs
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
C1 |
0.000 |
0.053 |
0.000 |
C2 |
1.118 |
-0.615 |
0.000 |
O3 |
-1.108 |
0.463 |
0.000 |
H4 |
2.161 |
-0.332 |
0.000 |
Atom - Atom Distances (Å)
|
C1 |
C2 |
O3 |
H4 |
C1 | | 1.3018 | 1.1819 | 2.1951 |
C2 | 1.3018 | | 2.4732 | 1.0810 | O3 | 1.1819 | 2.4732 | | 3.3648 | H4 | 2.1951 | 1.0810 | 3.3648 | |
More geometry information
Calculated Bond Angles
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
C2 |
H4 |
134.009 |
|
C2 |
C1 |
O3 |
169.468 |
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBE/Def2TZVPP
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
0.148 |
|
|
|
2 |
C |
-0.186 |
|
|
|
3 |
O |
-0.114 |
|
|
|
4 |
H |
0.153 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
1.471 |
0.542 |
0.000 |
1.568 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-15.391 |
1.208 |
0.000 |
y |
1.208 |
-19.078 |
0.000 |
z |
0.000 |
0.000 |
-16.421 |
|
Traceless |
| x | y | z |
x |
2.358 |
1.208 |
0.000 |
y |
1.208 |
-3.172 |
0.000 |
z |
0.000 |
0.000 |
0.814 |
|
Polar |
3z2-r2 | 1.627 |
x2-y2 | 3.687 |
xy | 1.208 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
5.505 |
-1.492 |
0.000 |
y |
-1.492 |
3.488 |
0.000 |
z |
0.000 |
0.000 |
2.615 |
<r2> (average value of r
2) Å
2
<r2> |
36.698 |
(<r2>)1/2 |
6.058 |