Jump to
S1C2
Energy calculated at B1B95/cc-pVDZ
| hartrees |
Energy at 0K | -151.878238 |
Energy at 298.15K | |
HF Energy | -151.878238 |
Nuclear repulsion energy | 52.410480 |
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 B1B95/cc-pVDZ
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 |
3502 |
3366 |
126.61 |
46.58 |
0.26 |
0.41 |
2 |
Σ |
2139 |
2056 |
215.37 |
1.96 |
0.48 |
0.65 |
3 |
Σ |
1330 |
1279 |
26.73 |
31.78 |
0.24 |
0.39 |
4 |
Π |
576 |
553 |
0.04 |
1.92 |
0.75 |
0.86 |
4 |
Π |
531 |
510 |
13.19 |
1.43 |
0.75 |
0.86 |
5 |
Π |
464 |
446 |
17.44 |
0.02 |
0.75 |
0.86 |
5 |
Π |
335i |
322i |
126.36 |
3.06 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 4103.3 cm
-1
Scaled (by 0.9612) Zero Point Vibrational Energy (zpe) 3944.1 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 B1B95/cc-pVDZ
Point Group is C∞v
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
C1 |
0.000 |
0.000 |
0.021 |
C2 |
0.000 |
0.000 |
-1.243 |
O3 |
0.000 |
0.000 |
1.206 |
H4 |
0.000 |
0.000 |
-2.312 |
Atom - Atom Distances (Å)
|
C1 |
C2 |
O3 |
H4 |
C1 | | 1.2646 | 1.1847 | 2.3335 |
C2 | 1.2646 | | 2.4492 | 1.0690 | O3 | 1.1847 | 2.4492 | | 3.5182 | H4 | 2.3335 | 1.0690 | 3.5182 | |
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 B1B95/cc-pVDZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
0.144 |
|
|
|
2 |
C |
-0.080 |
|
|
|
3 |
O |
-0.113 |
|
|
|
4 |
H |
0.048 |
|
|
|
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 |
-1.963 |
1.963 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-17.567 |
0.000 |
0.000 |
y |
0.000 |
-15.915 |
0.000 |
z |
0.000 |
0.000 |
-14.354 |
|
Traceless |
| x | y | z |
x |
-2.433 |
0.000 |
0.000 |
y |
0.000 |
0.046 |
0.000 |
z |
0.000 |
0.000 |
2.387 |
|
Polar |
3z2-r2 | 4.774 |
x2-y2 | -1.652 |
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 |
1.586 |
0.000 |
0.000 |
y |
0.000 |
1.555 |
0.000 |
z |
0.000 |
0.000 |
5.449 |
<r2> (average value of r
2) Å
2
<r2> |
36.218 |
(<r2>)1/2 |
6.018 |
Jump to
S1C1
Energy calculated at B1B95/cc-pVDZ
| hartrees |
Energy at 0K | -151.880614 |
Energy at 298.15K | |
HF Energy | -151.880614 |
Nuclear repulsion energy | 52.273215 |
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 B1B95/cc-pVDZ
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' |
3357 |
3226 |
41.69 |
82.50 |
0.33 |
0.49 |
2 |
A' |
2124 |
2042 |
311.77 |
3.25 |
0.33 |
0.50 |
3 |
A' |
1275 |
1226 |
6.50 |
27.72 |
0.28 |
0.44 |
4 |
A' |
573 |
551 |
22.62 |
5.65 |
0.63 |
0.77 |
5 |
A' |
486 |
467 |
212.53 |
6.35 |
0.21 |
0.34 |
6 |
A" |
505 |
485 |
3.76 |
0.58 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 4159.5 cm
-1
Scaled (by 0.9612) Zero Point Vibrational Energy (zpe) 3998.1 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 B1B95/cc-pVDZ
Point Group is Cs
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
C1 |
0.000 |
0.051 |
0.000 |
C2 |
1.066 |
-0.693 |
0.000 |
O3 |
-1.065 |
0.541 |
0.000 |
H4 |
2.127 |
-0.479 |
0.000 |
Atom - Atom Distances (Å)
|
C1 |
C2 |
O3 |
H4 |
C1 | | 1.2996 | 1.1729 | 2.1917 |
C2 | 1.2996 | | 2.4629 | 1.0820 | O3 | 1.1729 | 2.4629 | | 3.3512 | H4 | 2.1917 | 1.0820 | 3.3512 | |
More geometry information
Calculated Bond Angles
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
C2 |
H4 |
133.718 |
|
C2 |
C1 |
O3 |
169.839 |
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B1B95/cc-pVDZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
0.152 |
|
|
|
2 |
C |
-0.160 |
|
|
|
3 |
O |
-0.094 |
|
|
|
4 |
H |
0.102 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
1.492 |
0.528 |
0.000 |
1.582 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-14.832 |
0.981 |
0.000 |
y |
0.981 |
-18.831 |
0.000 |
z |
0.000 |
0.000 |
-16.043 |
|
Traceless |
| x | y | z |
x |
2.605 |
0.981 |
0.000 |
y |
0.981 |
-3.394 |
0.000 |
z |
0.000 |
0.000 |
0.789 |
|
Polar |
3z2-r2 | 1.578 |
x2-y2 | 3.999 |
xy | 0.981 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
4.621 |
-1.595 |
0.000 |
y |
-1.595 |
2.889 |
0.000 |
z |
0.000 |
0.000 |
1.971 |
<r2> (average value of r
2) Å
2
<r2> |
36.239 |
(<r2>)1/2 |
6.020 |