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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	-1071.419393
Energy at 298.15K	-1071.421965
HF Energy	-1070.699941
Nuclear repulsion energy	263.572092

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3242	3043	0.82
2	A'	3080	2891	34.43
3	A'	1896	1779	117.34
4	A'	1454	1364	4.46
5	A'	1276	1198	8.04
6	A'	1122	1053	21.43
7	A'	828	777	24.54
8	A'	455	427	5.08
9	A'	339	318	25.53
10	A'	267	251	2.22
11	A"	1320	1239	27.62
12	A"	1045	981	23.77
13	A"	794	745	93.57
14	A"	290	272	2.70
15	A"	75	70	9.31

Atom	x (Å)	y (Å)	z (Å)
C1	0.380	-0.019	0.000
C2	-0.173	1.399	0.000
H3	1.467	0.009	0.000
Cl4	-0.173	-0.843	1.472
Cl5	-0.173	-0.843	-1.472
O6	0.553	2.361	0.000
H7	-1.273	1.470	0.000

	C1	C2	H3	Cl4	Cl5	O6	H7
C1		1.5214	1.0869	1.7753	1.7753	2.3861	2.2251
C2	1.5214		2.1489	2.6816	2.6816	1.2053	1.1031
H3	1.0869	2.1489		2.3623	2.3623	2.5230	3.1052
Cl4	1.7753	2.6816	2.3623		2.9444	3.5997	2.9544
Cl5	1.7753	2.6816	2.3623	2.9444		3.5997	2.9544
O6	2.3861	1.2053	2.5230	3.5997	3.5997		2.0321
H7	2.2251	1.1031	3.1052	2.9544	2.9544	2.0321

All results from a given calculation for CHCl₂CHO (dichloroacetaldehyde)

using model chemistry: MP3/6-31G*

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	121.677	C1	C2	H7	115.025
C2	C1	H3	109.825	C2	C1	Cl4	108.615
C2	C1	Cl5	108.615	H3	C1	Cl4	108.862
H3	C1	Cl5	108.862	Cl4	C1	Cl5	112.045
O6	C2	H7	123.298

	hartrees
Energy at 0K	-1071.416994
Energy at 298.15K
HF Energy	-1070.697206
Nuclear repulsion energy	266.282238

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3189	2993	3.94
2	A	3065	2877	41.12
3	A	1905	1788	99.39
4	A	1453	1364	14.54
5	A	1332	1251	14.10
6	A	1302	1222	12.66
7	A	1077	1011	12.62
8	A	979	919	5.93
9	A	872	819	70.84
10	A	679	638	31.86
11	A	633	594	28.89
12	A	362	340	0.84
13	A	287	269	3.57
14	A	232	217	3.26
15	A	80	75	11.70

Atom	x (Å)	y (Å)	z (Å)
C1	0.102	-0.035	0.509
C2	-0.728	-1.274	0.171
H3	0.215	0.034	1.592
Cl4	1.737	-0.277	-0.162
Cl5	-0.652	1.450	-0.057
O6	-1.836	-1.239	-0.295
H7	-0.214	-2.221	0.412

	C1	C2	H3	Cl4	Cl5	O6	H7
C1		1.5295	1.0908	1.7836	1.7592	2.4192	2.2109
C2	1.5295		2.1499	2.6799	2.7350	1.2024	1.1040
H3	1.0908	2.1499		2.3426	2.3404	3.0641	2.5809
Cl4	1.7836	2.6799	2.3426		2.9489	3.7027	2.8139
Cl5	1.7592	2.7350	2.3404	2.9489		2.9479	3.7268
O6	2.4192	1.2024	3.0641	3.7027	2.9479		2.0238
H7	2.2109	1.1040	2.5809	2.8139	3.7268	2.0238

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O6	124.194	C1	C2	H7	113.185
C2	C1	H3	109.114	C2	C1	Cl4	107.723
C2	C1	Cl5	112.341	H3	C1	Cl4	106.678
H3	C1	Cl5	108.110	Cl4	C1	Cl5	112.683
O6	C2	H7	122.614

All results from a given calculation for CHCl2CHO (dichloroacetaldehyde)

using model chemistry: MP3/6-31G*

States and conformations

Conformer 1 (C1)

Conformer 2 (C1)

All results from a given calculation for CHCl₂CHO (dichloroacetaldehyde)