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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	-1071.484174
Energy at 298.15K	-1071.486686
HF Energy	-1070.698594
Nuclear repulsion energy	262.749403

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A'	3180	3087
2	A'	3012	2923
3	A'	1810	1757
4	A'	1426	1384
5	A'	1253	1217
6	A'	1098	1065
7	A'	808	784
8	A'	444	431
9	A'	332	322
10	A'	263	255
11	A"	1297	1259
12	A"	1017	987
13	A"	770	747
14	A"	286	277
15	A"	72	70

Atom	x (Å)	y (Å)	z (Å)
C1	0.383	-0.020	0.000
C2	-0.173	1.399	0.000
H3	1.474	0.008	0.000
Cl4	-0.173	-0.845	1.476
Cl5	-0.173	-0.845	-1.476
O6	0.554	2.373	0.000
H7	-1.279	1.464	0.000

	C1	C2	H3	Cl4	Cl5	O6	H7
C1		1.5243	1.0914	1.7794	1.7794	2.3993	2.2283
C2	1.5243		2.1558	2.6858	2.6858	1.2149	1.1079
H3	1.0914	2.1558		2.3698	2.3698	2.5378	3.1143
Cl4	1.7794	2.6858	2.3698		2.9517	3.6138	2.9554
Cl5	1.7794	2.6858	2.3698	2.9517		3.6138	2.9554
O6	2.3993	1.2149	2.5378	3.6138	3.6138		2.0454
H7	2.2283	1.1079	3.1143	2.9554	2.9554	2.0454

All results from a given calculation for CHCl₂CHO (dichloroacetaldehyde)

using model chemistry: CCSD(T)=FULL/6-31G*

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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atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O6	121.894	C1	C2	H7	114.754
C2	C1	H3	109.902	C2	C1	Cl4	108.524
C2	C1	Cl5	108.524	H3	C1	Cl4	108.903
H3	C1	Cl5	108.903	Cl4	C1	Cl5	112.070
O6	C2	H7	123.351

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A	3183	3090
2	A	3014	2925
3	A	1810	1757
4	A	1426	1384
5	A	1295	1257
6	A	1252	1215
7	A	1098	1065
8	A	1016	986
9	A	808	784
10	A	768	746
11	A	445	432
12	A	333	323
13	A	285	277
14	A	263	256
15	A	73	70

Atom	x (Å)	y (Å)	z (Å)
C1	-0.040	-0.001	0.381
C2	-1.355	-0.012	-0.389
H3	-0.238	-0.002	1.455
Cl4	0.875	-1.469	-0.039
Cl5	0.849	1.483	-0.039
O6	-2.430	-0.017	0.177
H7	-1.247	-0.012	-1.492

	C1	C2	H3	Cl4	Cl5	O6	H7
C1		1.5242	1.0911	1.7795	1.7802	2.3988	2.2283
C2	1.5242		2.1560	2.6866	2.6854	1.2151	1.1077
H3	1.0911	2.1560		2.3704	2.3697	2.5377	3.1143
Cl4	1.7795	2.6866	2.3704		2.9516	3.6159	2.9550
Cl5	1.7802	2.6854	2.3697	2.9516		3.6121	2.9557
O6	2.3988	1.2151	2.5377	3.6159	3.6121		2.0455
H7	2.2283	1.1077	3.1143	2.9550	2.9557	2.0455

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O6	121.851	C1	C2	H7	114.772
C2	C1	H3	109.947	C2	C1	Cl4	108.571
C2	C1	Cl5	108.466	H3	C1	Cl4	108.962
H3	C1	Cl5	108.860	Cl4	C1	Cl5	112.021
O6	C2	H7	123.377

All results from a given calculation for CHCl2CHO (dichloroacetaldehyde)

using model chemistry: CCSD(T)=FULL/6-31G*

States and conformations

Conformer 1 (C1)

Conformer 2 (C1)

All results from a given calculation for CHCl₂CHO (dichloroacetaldehyde)