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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	-1070.939969
Energy at 298.15K	-1070.942456
HF Energy	-1070.577506
Nuclear repulsion energy	256.347667

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3284	3071	0.32
2	A'	3154	2950	27.69
3	A'	1787	1671	85.74
4	A'	1475	1379	5.24
5	A'	1294	1210	10.15
6	A'	1124	1051	22.27
7	A'	783	732	28.44
8	A'	434	406	6.39
9	A'	330	308	29.05
10	A'	251	235	1.74
11	A"	1288	1205	28.29
12	A"	1059	990	25.21
13	A"	710	664	97.64
14	A"	287	269	2.01
15	A"	75	70	12.74

Atom	x (Å)	y (Å)	z (Å)
C1	0.390	0.022	0.000
C2	-0.175	1.426	0.000
H3	1.474	0.029	0.000
Cl4	-0.175	-0.868	1.526
Cl5	-0.175	-0.868	-1.526
O6	0.559	2.413	0.000
H7	-1.267	1.503	0.000

	C1	C2	H3	Cl4	Cl5	O6	H7
C1		1.5138	1.0837	1.8547	1.8547	2.3968	2.2220
C2	1.5138		2.1610	2.7555	2.7555	1.2296	1.0939
H3	1.0837	2.1610		2.4192	2.4192	2.5530	3.1112
Cl4	1.8547	2.7555	2.4192		3.0514	3.6922	3.0234
Cl5	1.8547	2.7555	2.4192	3.0514		3.6922	3.0234
O6	2.3968	1.2296	2.5530	3.6922	3.6922		2.0394
H7	2.2220	1.0939	3.1112	3.0234	3.0234	2.0394

All results from a given calculation for CHCl₂CHO (dichloroacetaldehyde)

using model chemistry: CID/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	121.429	C1	C2	H7	115.937
C2	C1	H3	111.526	C2	C1	Cl4	109.359
C2	C1	Cl5	109.359	H3	C1	Cl4	107.944
H3	C1	Cl5	107.944	Cl4	C1	Cl5	110.698
O6	C2	H7	122.634

	hartrees
Energy at 0K	-1070.937734
Energy at 298.15K
HF Energy	-1070.574820
Nuclear repulsion energy	259.099960

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3242	3032	2.84
2	A	3128	2926	28.43
3	A	1796	1679	77.24
4	A	1477	1381	13.67
5	A	1330	1244	8.85
6	A	1283	1200	16.43
7	A	1083	1013	12.17
8	A	990	926	3.28
9	A	826	772	67.67
10	A	627	587	37.04
11	A	602	563	33.82
12	A	351	328	1.08
13	A	266	249	4.36
14	A	228	213	3.20
15	A	79	74	16.03

Atom	x (Å)	y (Å)	z (Å)
C1	0.081	-0.066	0.526
C2	-0.688	-1.325	0.164
H3	0.201	0.024	1.603
Cl4	1.809	-0.219	-0.161
Cl5	-0.741	1.469	-0.059
O6	-1.823	-1.334	-0.299
H7	-0.141	-2.251	0.377

	C1	C2	H3	Cl4	Cl5	O6	H7
C1		1.5197	1.0867	1.8655	1.8364	2.4325	2.2019
C2	1.5197		2.1636	2.7503	2.8033	1.2261	1.0959
H3	1.0867	2.1636		2.3989	2.3943	3.0918	2.6074
Cl4	1.8655	2.7503	2.3989		3.0592	3.8020	2.8676
Cl5	1.8364	2.8033	2.3943	3.0592		3.0141	3.7928
O6	2.4325	1.2261	3.0918	3.8020	3.0141		2.0311
H7	2.2019	1.0959	2.6074	2.8676	3.7928	2.0311

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O6	124.382	C1	C2	H7	113.678
C2	C1	H3	111.133	C2	C1	Cl4	108.237
C2	C1	Cl5	112.952	H3	C1	Cl4	105.647
H3	C1	Cl5	107.190	Cl4	C1	Cl5	111.455
O6	C2	H7	121.926

All results from a given calculation for CHCl2CHO (dichloroacetaldehyde)

using model chemistry: CID/6-31G

States and conformations

Conformer 1 (C1)

Conformer 2 (C1)

All results from a given calculation for CHCl₂CHO (dichloroacetaldehyde)