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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	-1065.887958
Energy at 298.15K	-1065.890313
HF Energy	-1065.464334
Nuclear repulsion energy	254.015691

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3221	3131	0.34
2	A'	3038	2954	35.98
3	A'	1708	1661	42.10
4	A'	1458	1417	2.03
5	A'	1225	1191	6.71
6	A'	1026	998	28.97
7	A'	735	715	20.93
8	A'	409	397	5.20
9	A'	302	294	21.92
10	A'	234	227	1.24
11	A"	1214	1181	24.00
12	A"	1031	1002	21.47
13	A"	681	662	74.29
14	A"	284	276	1.91
15	A"	78	76	8.18

Atom	x (Å)	y (Å)	z (Å)
C1	0.338	0.255	0.000
C2	-0.934	1.097	0.000
H3	1.243	0.857	0.000
Cl4	0.338	-0.827	1.540
Cl5	0.338	-0.827	-1.540
O6	-0.914	2.330	0.000
H7	-1.854	0.496	0.000

	C1	C2	H3	Cl4	Cl5	O6	H7
C1		1.5256	1.0867	1.8818	1.8818	2.4235	2.2058
C2	1.5256		2.1906	2.7731	2.7731	1.2335	1.0992
H3	1.0867	2.1906		2.4542	2.4542	2.6123	3.1186
Cl4	1.8818	2.7731	2.4542		3.0794	3.7289	2.9880
Cl5	1.8818	2.7731	2.4542	3.0794		3.7289	2.9880
O6	2.4235	1.2335	2.6123	3.7289	3.7289		2.0615
H7	2.2058	1.0992	3.1186	2.9880	2.9880	2.0615

All results from a given calculation for CHCl₂CHO (dichloroacetaldehyde)

using model chemistry: CCD/3-21G

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	122.541	C1	C2	H7	113.360
C2	C1	H3	112.901	C2	C1	Cl4	108.498
C2	C1	Cl5	108.498	H3	C1	Cl4	108.552
H3	C1	Cl5	108.552	Cl4	C1	Cl5	109.814
O6	C2	H7	124.099

	hartrees
Energy at 0K	-1065.887633
Energy at 298.15K
HF Energy	-1065.463367
Nuclear repulsion energy	257.378562

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3187	3098	1.35
2	A	3015	2932	37.86
3	A	1715	1668	35.81
4	A	1450	1410	10.05
5	A	1280	1245	10.33
6	A	1208	1175	16.24
7	A	1031	1002	13.74
8	A	936	910	7.64
9	A	792	770	46.33
10	A	597	581	45.01
11	A	588	572	14.51
12	A	331	322	1.58
13	A	247	240	3.60
14	A	222	216	1.85
15	A	99	96	9.94

Atom	x (Å)	y (Å)	z (Å)
C1	0.091	-0.055	0.569
C2	-0.632	-1.353	0.206
H3	0.231	0.064	1.643
Cl4	1.827	-0.145	-0.177
Cl5	-0.831	1.434	-0.060
O6	-1.731	-1.411	-0.346
H7	-0.056	-2.244	0.501

	C1	C2	H3	Cl4	Cl5	O6	H7
C1		1.5300	1.0894	1.8918	1.8609	2.4483	2.1950
C2	1.5300		2.1948	2.7667	2.8074	1.2307	1.1010
H3	1.0894	2.1948		2.4294	2.4300	3.1588	2.5904
Cl4	1.8918	2.7667	2.4294		3.0944	3.7799	2.8998
Cl5	1.8609	2.8074	2.4300	3.0944		2.9979	3.8006
O6	2.4483	1.2307	3.1588	3.7799	2.9979		2.0533
H7	2.1950	1.1010	2.5904	2.8998	3.8006	2.0533

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O6	124.611	C1	C2	H7	112.050
C2	C1	H3	112.761	C2	C1	Cl4	107.437
C2	C1	Cl5	111.405	H3	C1	Cl4	106.006
H3	C1	Cl5	108.038	Cl4	C1	Cl5	111.091
O6	C2	H7	123.338

All results from a given calculation for CHCl2CHO (dichloroacetaldehyde)

using model chemistry: CCD/3-21G

States and conformations

Conformer 1 (C1)

Conformer 2 (C1)

All results from a given calculation for CHCl₂CHO (dichloroacetaldehyde)