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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	-1071.536646
Energy at 298.15K	-1071.539150
HF Energy	-1070.754972
Nuclear repulsion energy	261.360025

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A'	3169	3102
2	A'	2986	2922
3	A'	1801	1763
4	A'	1393	1364
5	A'	1211	1185
6	A'	1082	1059
7	A'	788	771
8	A'	436	427
9	A'	323	316
10	A'	256	250
11	A"	1238	1212
12	A"	1003	981
13	A"	748	732
14	A"	285	279
15	A"	83	81

Atom	x (Å)	y (Å)	z (Å)
C1	0.393	-0.018	0.000
C2	-0.173	1.407	0.000
H3	1.492	0.000	0.000
Cl4	-0.173	-0.849	1.485
Cl5	-0.173	-0.849	-1.485
O6	0.544	2.385	0.000
H7	-1.291	1.453	0.000

	C1	C2	H3	Cl4	Cl5	O6	H7
C1		1.5331	1.0998	1.7929	1.7929	2.4077	2.2352
C2	1.5331		2.1795	2.7006	2.7006	1.2123	1.1188
H3	1.0998	2.1795		2.3871	2.3871	2.5659	3.1389
Cl4	1.7929	2.7006	2.3871		2.9700	3.6297	2.9582
Cl5	1.7929	2.7006	2.3871	2.9700		3.6297	2.9582
O6	2.4077	1.2123	2.5659	3.6297	3.6297		2.0577
H7	2.2352	1.1188	3.1389	2.9582	2.9582	2.0577

All results from a given calculation for CHCl₂CHO (dichloroacetaldehyde)

using model chemistry: CCSD(T)/cc-pVDZ

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	122.128	C1	C2	H7	113.976
C2	C1	H3	110.664	C2	C1	Cl4	108.323
C2	C1	Cl5	108.323	H3	C1	Cl4	108.851
H3	C1	Cl5	108.851	Cl4	C1	Cl5	111.836
O6	C2	H7	123.896

	hartrees
Energy at 0K	-1071.534183
Energy at 298.15K
HF Energy	-1070.752034
Nuclear repulsion energy	264.093056

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A	3119	3053
2	A	2971	2908
3	A	1813	1774
4	A	1392	1363
5	A	1266	1239
6	A	1222	1196
7	A	1032	1011
8	A	938	918
9	A	826	809
10	A	647	634
11	A	616	603
12	A	345	338
13	A	275	269
14	A	221	216
15	A	87	85

Atom	x (Å)	y (Å)	z (Å)
C1	0.102	-0.026	0.525
C2	-0.716	-1.291	0.194
H3	0.233	0.058	1.617
Cl4	1.749	-0.258	-0.170
Cl5	-0.683	1.455	-0.058
O6	-1.811	-1.285	-0.318
H7	-0.182	-2.229	0.490

	C1	C2	H3	Cl4	Cl5	O6	H7
C1		1.5424	1.1036	1.8021	1.7746	2.4410	2.2218
C2	1.5424		2.1780	2.6972	2.7573	1.2090	1.1196
H3	1.1036	2.1780		2.3650	2.3661	3.1189	2.5832
Cl4	1.8021	2.6972	2.3650		2.9769	3.7083	2.8367
Cl5	1.7746	2.7573	2.3661	2.9769		2.9747	3.7580
O6	2.4410	1.2090	3.1189	3.7083	2.9747		2.0489
H7	2.2218	1.1196	2.5832	2.8367	3.7580	2.0489

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O6	124.602	C1	C2	H7	112.183
C2	C1	H3	109.688	C2	C1	Cl4	107.245
C2	C1	Cl5	112.267	H3	C1	Cl4	106.472
H3	C1	Cl5	108.323	Cl4	C1	Cl5	112.669
O6	C2	H7	123.215

All results from a given calculation for CHCl2CHO (dichloroacetaldehyde)

using model chemistry: CCSD(T)/cc-pVDZ

States and conformations

Conformer 1 (C1)

Conformer 2 (C1)

All results from a given calculation for CHCl₂CHO (dichloroacetaldehyde)