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: CCSD(T)=FULL/Def2TZVPP

States and conformations

Conformer 2 (C1)

Jump to S1C1

Energy calculated at CCSD(T)=FULL/Def2TZVPP

	hartrees
Energy at 0K	-1072.216820
Energy at 298.15K
HF Energy	-1070.821439
Nuclear repulsion energy	266.981909

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 CCSD(T)=FULL/Def2TZVPP

Rotational Constants (cm^-1) from geometry optimized at CCSD(T)=FULL/Def2TZVPP

A	B	C
0.12474	0.09055	0.05574

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

Geometric Data calculated at CCSD(T)=FULL/Def2TZVPP

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.100	-0.017	0.526
C2	-0.698	-1.280	0.205
H3	0.232	0.069	1.600
Cl4	1.724	-0.252	-0.171
Cl5	-0.681	1.441	-0.058
O6	-1.775	-1.288	-0.324
H7	-0.177	-2.200	0.513

Atom - Atom Distances (Å)

	C1	C2	H3	Cl4	Cl5	O6	H7
C1		1.5286	1.0857	1.7831	1.7536	2.4200	2.2012
C2	1.5286		2.1521	2.6589	2.7332	1.1999	1.1016
H3	1.0857	2.1521		2.3384	2.3378	3.0941	2.5494
Cl4	1.7831	2.6589	2.3384		2.9432	3.6532	2.8073
Cl5	1.7536	2.7332	2.3378	2.9432		2.9518	3.7196
O6	2.4200	1.1999	3.0941	3.6532	2.9518		2.0216
H7	2.2012	1.1016	2.5494	2.8073	3.7196	2.0216

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	O6	124.544		C1	C2	H7	112.616
C2	C1	H3	109.649		C2	C1	Cl4	106.559
C2	C1	Cl5	112.583		H3	C1	Cl4	106.664
H3	C1	Cl5	108.552		Cl4	C1	Cl5	112.645
O6	C2	H7	122.840

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability