CCCBDB calculation results Page

using model chemistry: wB97X-D/CEP-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

Vibrational Frequencies calculated at wB97X-D/CEP-31G*

Rotational Constants (cm^-1) from geometry optimized at wB97X-D/CEP-31G*
See section I.F.4 to change rotational constant units

Geometric Data calculated at wB97X-D/CEP-31G*

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C1)

Jump to S1C1

Energy calculated at wB97X-D/CEP-31G*

	hartrees
Energy at 0K	-58.315174
Energy at 298.15K
HF Energy	-58.315174
Nuclear repulsion energy	84.548687

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/CEP-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	3167	3167	10.07	99.37	0.19	0.32
2	A	3018	3018	70.32	126.67	0.32	0.48
3	A	1873	1873	173.41	15.74	0.37	0.54
4	A	1399	1399	18.16	3.58	0.67	0.80
5	A	1281	1281	14.14	4.31	0.72	0.84
6	A	1241	1241	15.30	7.87	0.72	0.84
7	A	1037	1037	16.27	2.52	0.34	0.51
8	A	939	939	11.14	5.14	0.63	0.78
9	A	826	826	95.16	8.86	0.68	0.81
10	A	651	651	41.26	10.22	0.08	0.14
11	A	611	611	34.65	7.49	0.53	0.69
12	A	344	344	2.10	4.34	0.26	0.41
13	A	276	276	3.68	6.51	0.65	0.79
14	A	215	215	2.89	1.83	0.71	0.83
15	A	89	89	13.78	1.65	0.71	0.83

Unscaled Zero Point Vibrational Energy (zpe) 8482.6 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 8482.6 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/CEP-31G*

A	B	C
0.12201	0.08767	0.05395

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

Geometric Data calculated at wB97X-D/CEP-31G*

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.101	-0.024	0.520
C2	-0.737	-1.290	0.183
H3	0.224	0.053	1.607
Cl4	1.750	-0.282	-0.166
Cl5	-0.659	1.472	-0.059
O6	-1.842	-1.270	-0.305
H7	-0.211	-2.234	0.452

Atom - Atom Distances (Å)

	C1	C2	H3	Cl4	Cl5	O6	H7
C1		1.5546	1.0964	1.8043	1.7753	2.4513	2.2327
C2	1.5546		2.1803	2.7053	2.7733	1.2085	1.1137
H3	1.0964	2.1803		2.3630	2.3598	3.1106	2.5990
Cl4	1.8043	2.7053	2.3630		2.9816	3.7276	2.8347
Cl5	1.7753	2.7733	2.3598	2.9816		2.9964	3.7677
O6	2.4513	1.2085	3.1106	3.7276	2.9964		2.0401
H7	2.2327	1.1137	2.5990	2.8347	3.7677	2.0401

picture of dichloroacetaldehyde state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O6	124.561	C1	C2	H7	112.555
C2	C1	H3	109.445	C2	C1	Cl4	107.065
C2	C1	Cl5	112.614	H3	C1	Cl4	106.532
H3	C1	Cl5	108.185	Cl4	C1	Cl5	112.799
O6	C2	H7	122.881

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/CEP-31G* Charges (e)

Number	Element	Mulliken
1	C	-0.112
2	C	-0.168
3	H	0.239
4	Cl	-0.073
5	Cl	-0.039
6	O	-0.033
7	H	0.187

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

	x	y	z	Total
	1.368	-0.977	2.068	2.665
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-46.782	-2.410	-1.279
y	-2.410	-39.711	-1.751
z	-1.279	-1.751	-38.531

Traceless
	x	y	z
x	-7.661	-2.410	-1.279
y	-2.410	2.946	-1.751
z	-1.279	-1.751	4.715

Polar
3z²-r²	9.430
x²-y²	-7.072
xy	-2.410
xz	-1.279
yz	-1.751

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

	x	y	z
x	7.840	-0.742	0.075
y	-0.742	6.595	-0.316
z	0.075	-0.316	4.245

<r²> (average value of r²) Å²

<r²>	114.992
(<r²>)^1/2	10.723

	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/CEP-31G*

States and conformations

Conformer 1 (C1)

Conformer 2 (C1)

All results from a given calculation for CHCl₂CHO (dichloroacetaldehyde)