CCCBDB calculation results Page

using model chemistry: wB97X-D/6-311+G(3df,2p)

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

Vibrational Frequencies calculated at wB97X-D/6-311+G(3df,2p)

Rotational Constants (cm^-1) from geometry optimized at wB97X-D/6-311+G(3df,2p)
See section I.F.4 to change rotational constant units

Geometric Data calculated at wB97X-D/6-311+G(3df,2p)

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C1)

Jump to S1C1

Energy calculated at wB97X-D/6-311+G(3df,2p)

	hartrees
Energy at 0K	-1073.044123
Energy at 298.15K
HF Energy	-1073.044123
Nuclear repulsion energy	267.123523

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 wB97X-D/6-311+G(3df,2p)

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	3113	3113	5.98	72.56	0.15	0.27
2	A	2953	2953	45.70	123.18	0.28	0.44
3	A	1880	1880	160.04	17.84	0.39	0.56
4	A	1404	1404	12.77	2.71	0.37	0.54
5	A	1276	1276	9.46	1.97	0.75	0.86
6	A	1226	1226	11.11	4.14	0.68	0.81
7	A	1041	1041	15.11	1.85	0.41	0.58
8	A	947	947	9.89	2.95	0.55	0.71
9	A	830	830	72.09	5.33	0.69	0.82
10	A	659	659	38.56	11.83	0.08	0.14
11	A	622	622	27.15	5.29	0.37	0.54
12	A	348	348	1.46	3.20	0.12	0.21
13	A	280	280	3.55	2.83	0.63	0.77
14	A	218	218	3.13	0.96	0.62	0.76
15	A	87	87	10.66	1.30	0.73	0.85

Unscaled Zero Point Vibrational Energy (zpe) 8441.6 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 8441.6 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 wB97X-D/6-311+G(3df,2p)

A	B	C
0.12472	0.09054	0.05557

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

Geometric Data calculated at wB97X-D/6-311+G(3df,2p)

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.096	-0.023	0.514
C2	-0.727	-1.272	0.192
H3	0.221	0.053	1.593
Cl4	1.722	-0.277	-0.166
Cl5	-0.652	1.454	-0.057
O6	-1.803	-1.261	-0.314
H7	-0.214	-2.205	0.490

Atom - Atom Distances (Å)

	C1	C2	H3	Cl4	Cl5	O6	H7
C1		1.5298	1.0888	1.7811	1.7512	2.4124	2.2038
C2	1.5298		2.1488	2.6685	2.7382	1.1884	1.1058
H3	1.0888	2.1488		2.3358	2.3339	3.0751	2.5502
Cl4	1.7811	2.6685	2.3358		2.9397	3.6628	2.8110
Cl5	1.7512	2.7382	2.3339	2.9397		2.9593	3.7254
O6	2.4124	1.1884	3.0751	3.6628	2.9593		2.0154
H7	2.2038	1.1058	2.5502	2.8110	3.7254	2.0154

picture of dichloroacetaldehyde state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O6	124.643	C1	C2	H7	112.479
C2	C1	H3	109.123	C2	C1	Cl4	107.161
C2	C1	Cl5	112.964	H3	C1	Cl4	106.446
H3	C1	Cl5	108.261	Cl4	C1	Cl5	112.650
O6	C2	H7	122.877

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/6-311+G(3df,2p) Charges (e)

Number	Element	Mulliken
1	C	-0.263
2	C	0.677
3	H	0.238
4	Cl	-0.150
5	Cl	-0.169
6	O	-0.500
7	H	0.168

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

	x	y	z	Total
	1.359	-0.737	1.920	2.465
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-47.688	-2.159	-1.381
y	-2.159	-41.475	-1.631
z	-1.381	-1.631	-40.321

Traceless
	x	y	z
x	-6.790	-2.159	-1.381
y	-2.159	2.529	-1.631
z	-1.381	-1.631	4.260

Polar
3z²-r²	8.521
x²-y²	-6.213
xy	-2.159
xz	-1.381
yz	-1.631

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

	x	y	z
x	9.540	-0.523	0.208
y	-0.523	8.609	-0.208
z	0.208	-0.208	6.512

<r²> (average value of r²) Å²

<r²>	184.341
(<r²>)^1/2	13.577

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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All results from a given calculation for CHCl2CHO (dichloroacetaldehyde)

using model chemistry: wB97X-D/6-311+G(3df,2p)

States and conformations

Conformer 1 (C1)

Conformer 2 (C1)

All results from a given calculation for CHCl₂CHO (dichloroacetaldehyde)