CCCBDB calculation results Page

using model chemistry: B2PLYP=FULLultrafine/6-31G

States and conformations

State	Conformation	minimum conformation	conformer description	state description
1	2	yes	C1	¹A

State

Conformation

minimum conformation

conformer description

state description

yes

¹A

Conformer 1 (C1)

Jump to S1C2

Energy calculated at B2PLYP=FULLultrafine/6-31G

	hartrees
Energy at 0K	-1072.341260
Energy at 298.15K
Nuclear repulsion energy

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 B2PLYP=FULLultrafine/6-31G

Rotational Constants (cm^-1) from geometry optimized at B2PLYP=FULLultrafine/6-31G
See section I.F.4 to change rotational constant units

Geometric Data calculated at B2PLYP=FULLultrafine/6-31G

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C1)

Jump to S1C1

Energy calculated at B2PLYP=FULLultrafine/6-31G

	hartrees
Energy at 0K	-1072.338920
Energy at 298.15K
HF Energy	-1072.197590
Nuclear repulsion energy	258.222436

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 B2PLYP=FULLultrafine/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	3194	3194	2.34	84.85	0.23	0.37
2	A	3057	3057	37.14	137.59	0.31	0.47
3	A	1691	1691	75.00	12.48	0.47	0.64
4	A	1431	1431	10.91	6.24	0.64	0.78
5	A	1282	1282	10.46	8.43	0.70	0.82
6	A	1235	1235	14.30	14.92	0.70	0.82
7	A	1042	1042	13.29	1.89	0.64	0.78
8	A	954	954	4.33	8.65	0.60	0.75
9	A	778	778	72.39	8.80	0.72	0.84
10	A	603	603	37.50	14.22	0.12	0.22
11	A	578	578	48.08	13.25	0.47	0.64
12	A	337	337	2.07	6.14	0.25	0.40
13	A	256	256	4.25	7.89	0.62	0.76
14	A	219	219	2.39	2.49	0.74	0.85
15	A	82	82	13.26	2.65	0.72	0.84

Unscaled Zero Point Vibrational Energy (zpe) 8368.9 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 8368.9 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.

Rotational Constants (cm^-1) from geometry optimized at B2PLYP=FULLultrafine/6-31G

A	B	C
0.11914	0.08318	0.05179

See section I.F.4 to change rotational constant units

Geometric Data calculated at B2PLYP=FULLultrafine/6-31G

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.082	-0.056	0.537
C2	-0.661	-1.335	0.184
H3	0.215	0.050	1.612
Cl4	1.818	-0.191	-0.167
Cl5	-0.778	1.458	-0.059
O6	-1.789	-1.375	-0.316
H7	-0.097	-2.245	0.434

Atom - Atom Distances (Å)

	C1	C2	H3	Cl4	Cl5	O6	H7
C1		1.5206	1.0883	1.8784	1.8401	2.4432	2.1986
C2	1.5206		2.1736	2.7524	2.8056	1.2349	1.0992
H3	1.0883	2.1736		2.4066	2.4008	3.1251	2.5980
Cl4	1.8784	2.7524	2.4066		3.0769	3.7994	2.8717
Cl5	1.8401	2.8056	2.4008	3.0769		3.0187	3.7967
O6	2.4432	1.2349	3.1251	3.7994	3.0187		2.0451
H7	2.1986	1.0992	2.5980	2.8717	3.7967	2.0451

picture of dichloroacetaldehyde state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O6	124.588	C1	C2	H7	113.135
C2	C1	H3	111.777	C2	C1	Cl4	107.685
C2	C1	Cl5	112.850	H3	C1	Cl4	105.304
H3	C1	Cl5	107.333	Cl4	C1	Cl5	111.671
O6	C2	H7	122.271

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B2PLYP=FULLultrafine/6-31G Charges (e)

Number	Element	Mulliken
1	C	-0.547
2	C	0.290
3	H	0.268
4	Cl	0.043
5	Cl	0.094
6	O	-0.323
7	H	0.173

Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)

	x	y	z	Total
	1.198	-1.128	2.285	2.816
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-49.798	-2.157	-1.177
y	-2.157	-42.617	-1.563
z	-1.177	-1.563	-40.662

Traceless
	x	y	z
x	-8.158	-2.157	-1.177
y	-2.157	2.613	-1.563
z	-1.177	-1.563	5.545

Polar
3z²-r²	11.090
x²-y²	-7.181
xy	-2.157
xz	-1.177
yz	-1.563

Polarizabilities
Components of the polarizability tensor.
Units are Å³ (Angstrom cubed)
Change units.

	x	y	z
x	8.049	-0.961	0.162
y	-0.961	6.231	-0.380
z	0.162	-0.380	3.694

<r²> (average value of r²) Å²

<r²>	196.172
(<r²>)^1/2	14.006

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All results from a given calculation for CHCl2CHO (dichloroacetaldehyde)

using model chemistry: B2PLYP=FULLultrafine/6-31G

States and conformations

Conformer 1 (C1)

Conformer 2 (C1)

All results from a given calculation for CHCl₂CHO (dichloroacetaldehyde)