Jump to
S1C2
Energy calculated at B3LYP/cc-pVTZ
| hartrees |
Energy at 0K | -151.984472 |
Energy at 298.15K | |
HF Energy | -151.984472 |
Nuclear repulsion energy | 52.632642 |
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/cc-pVTZ
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 |
3466 |
3350 |
116.69 |
43.43 |
0.28 |
0.44 |
2 |
Σ |
2094 |
2024 |
228.54 |
3.15 |
0.75 |
0.86 |
3 |
Σ |
1310 |
1266 |
23.54 |
36.15 |
0.21 |
0.34 |
4 |
Π |
569 |
550 |
0.07 |
1.10 |
0.75 |
0.86 |
4 |
Π |
525 |
508 |
12.70 |
1.40 |
0.75 |
0.86 |
5 |
Π |
457 |
441 |
20.35 |
0.13 |
0.75 |
0.86 |
5 |
Π |
353i |
341i |
127.70 |
5.67 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 4033.9 cm
-1
Scaled (by 0.9666) Zero Point Vibrational Energy (zpe) 3899.1 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/cc-pVTZ
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 |
-1.238 |
O3 |
0.000 |
0.000 |
1.201 |
H4 |
0.000 |
0.000 |
-2.298 |
Atom - Atom Distances (Å)
|
C1 |
C2 |
O3 |
H4 |
C1 | | 1.2561 | 1.1828 | 2.3161 |
C2 | 1.2561 | | 2.4389 | 1.0600 | O3 | 1.1828 | 2.4389 | | 3.4989 | H4 | 2.3161 | 1.0600 | 3.4989 | |
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 B3LYP/cc-pVTZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
0.200 |
|
|
|
2 |
C |
-0.216 |
|
|
|
3 |
O |
-0.162 |
|
|
|
4 |
H |
0.178 |
|
|
|
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 |
-2.078 |
2.078 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-17.912 |
0.000 |
0.000 |
y |
0.000 |
-16.202 |
0.000 |
z |
0.000 |
0.000 |
-14.878 |
|
Traceless |
| x | y | z |
x |
-2.372 |
0.000 |
0.000 |
y |
0.000 |
0.193 |
0.000 |
z |
0.000 |
0.000 |
2.180 |
|
Polar |
3z2-r2 | 4.359 |
x2-y2 | -1.710 |
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 |
2.265 |
0.000 |
0.000 |
y |
0.000 |
2.091 |
0.000 |
z |
0.000 |
0.000 |
5.830 |
<r2> (average value of r
2) Å
2
<r2> |
36.215 |
(<r2>)1/2 |
6.018 |
Jump to
S1C1
Energy calculated at B3LYP/cc-pVTZ
| hartrees |
Energy at 0K | -151.986491 |
Energy at 298.15K | |
HF Energy | -151.986491 |
Nuclear repulsion energy | 52.503345 |
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/cc-pVTZ
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' |
3342 |
3230 |
43.23 |
74.22 |
0.34 |
0.51 |
2 |
A' |
2082 |
2012 |
308.56 |
4.09 |
0.58 |
0.74 |
3 |
A' |
1264 |
1222 |
6.72 |
31.63 |
0.24 |
0.38 |
4 |
A' |
567 |
548 |
11.53 |
4.36 |
0.73 |
0.84 |
5 |
A' |
478 |
462 |
225.15 |
3.81 |
0.15 |
0.26 |
6 |
A" |
504 |
487 |
3.10 |
0.56 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 4118.3 cm
-1
Scaled (by 0.9666) Zero Point Vibrational Energy (zpe) 3980.8 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 B3LYP/cc-pVTZ
Point Group is Cs
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
C1 |
0.000 |
0.046 |
0.000 |
C2 |
1.065 |
-0.677 |
0.000 |
O3 |
-1.064 |
0.537 |
0.000 |
H4 |
2.123 |
-0.513 |
0.000 |
Atom - Atom Distances (Å)
|
C1 |
C2 |
O3 |
H4 |
C1 | | 1.2874 | 1.1722 | 2.1953 |
C2 | 1.2874 | | 2.4514 | 1.0702 | O3 | 1.1722 | 2.4514 | | 3.3558 | H4 | 2.1953 | 1.0702 | 3.3558 | |
More geometry information
Calculated Bond Angles
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
C2 |
H4 |
137.031 |
|
C2 |
C1 |
O3 |
170.603 |
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/cc-pVTZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
0.254 |
|
|
|
2 |
C |
-0.310 |
|
|
|
3 |
O |
-0.134 |
|
|
|
4 |
H |
0.191 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
1.624 |
0.360 |
0.000 |
1.663 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-15.211 |
0.880 |
0.000 |
y |
0.880 |
-19.082 |
0.000 |
z |
0.000 |
0.000 |
-16.313 |
|
Traceless |
| x | y | z |
x |
2.487 |
0.880 |
0.000 |
y |
0.880 |
-3.320 |
0.000 |
z |
0.000 |
0.000 |
0.833 |
|
Polar |
3z2-r2 | 1.665 |
x2-y2 | 3.871 |
xy | 0.880 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
5.010 |
-1.559 |
0.000 |
y |
-1.559 |
3.413 |
0.000 |
z |
0.000 |
0.000 |
2.470 |
<r2> (average value of r
2) Å
2
<r2> |
36.247 |
(<r2>)1/2 |
6.021 |