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State	Conformation	minimum conformation	conformer description	state description
1	1	yes	C1	¹A
1	2	no	C1	¹A

	hartrees
Energy at 0K	-1071.952892
Energy at 298.15K
HF Energy	-1070.834187
Nuclear repulsion energy	264.266281

Atom	x (Å)	y (Å)	z (Å)
C1	0.336	0.209	0.000
C2	-0.928	1.044	0.000
H3	1.217	0.832	0.000
Cl4	0.336	-0.788	1.469
Cl5	0.336	-0.788	-1.469
O6	-0.905	2.247	0.000
H7	-1.854	0.457	0.000

	C1	C2	H3	Cl4	Cl5	O6	H7
C1		1.5148	1.0789	1.7749	1.7749	2.3856	2.2044
C2	1.5148		2.1546	2.6665	2.6665	1.2025	1.0970
H3	1.0789	2.1546		2.3573	2.3573	2.5493	3.0937
Cl4	1.7749	2.6665	2.3573		2.9375	3.5921	2.9164
Cl5	1.7749	2.6665	2.3573	2.9375		3.5921	2.9164
O6	2.3856	1.2025	2.5493	3.5921	3.5921		2.0256
H7	2.2044	1.0970	3.0937	2.9164	2.9164	2.0256

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O6	122.376	C1	C2	H7	114.184
C2	C1	H3	111.225	C2	C1	Cl4	108.040
C2	C1	Cl5	108.040	H3	C1	Cl4	108.933
H3	C1	Cl5	108.933	Cl4	C1	Cl5	111.685
O6	C2	H7	123.440

All results from a given calculation for CHCl₂CHO (dichloroacetaldehyde)

using model chemistry: CCSD(T)=FULL/cc-pVTZ

States and conformations

Conformer 1 (C1)

Conformer 2 (C1)

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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	hartrees
Energy at 0K	-1071.949901
Energy at 298.15K
HF Energy	-1070.830688
Nuclear repulsion energy	266.996619

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A	3139	3007
2	A	2992	2866
3	A	1818	1742
4	A	1419	1359
5	A	1284	1230
6	A	1234	1182
7	A	1050	1006
8	A	955	915
9	A	836	801
10	A	658	630
11	A	626	599
12	A	346	332
13	A	276	264
14	A	220	211
15	A	85	82

Atom	x (Å)	y (Å)	z (Å)
C1	0.099	-0.022	0.524
C2	-0.697	-1.280	0.199
H3	0.229	0.063	1.595
Cl4	1.728	-0.249	-0.170
Cl5	-0.684	1.439	-0.058
O6	-1.778	-1.287	-0.320
H7	-0.173	-2.197	0.497

	C1	C2	H3	Cl4	Cl5	O6	H7
C1		1.5234	1.0824	1.7849	1.7564	2.4153	2.1928
C2	1.5234		2.1468	2.6602	2.7306	1.1992	1.0979
H3	1.0824	2.1468		2.3365	2.3365	3.0850	2.5454
Cl4	1.7849	2.6602	2.3365		2.9453	3.6589	2.8026
Cl5	1.7564	2.7306	2.3365	2.9453		2.9484	3.7137
O6	2.4153	1.1992	3.0850	3.6589	2.9484		2.0179
H7	2.1928	1.0979	2.5454	2.8026	3.7137	2.0179

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O6	124.606	C1	C2	H7	112.542
C2	C1	H3	109.789	C2	C1	Cl4	106.784
C2	C1	Cl5	112.533	H3	C1	Cl4	106.565
H3	C1	Cl5	108.439	Cl4	C1	Cl5	112.550
O6	C2	H7	122.851

All results from a given calculation for CHCl2CHO (dichloroacetaldehyde)

using model chemistry: CCSD(T)=FULL/cc-pVTZ

States and conformations

Conformer 1 (C1)

Conformer 2 (C1)

All results from a given calculation for CHCl₂CHO (dichloroacetaldehyde)