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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	-1070.985788
Energy at 298.15K	-1070.988156
HF Energy	-1070.573566
Nuclear repulsion energy	254.022824

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3228	3067	0.04
2	A'	3089	2935	36.81
3	A'	1612	1532	42.32
4	A'	1435	1364	2.70
5	A'	1256	1193	9.51
6	A'	1087	1033	24.38
7	A'	752	714	22.29
8	A'	414	394	5.37
9	A'	316	300	26.01
10	A'	241	229	1.57
11	A"	1259	1197	24.78
12	A"	1024	973	24.49
13	A"	672	639	97.05
14	A"	276	263	1.87
15	A"	69	66	10.38

Atom	x (Å)	y (Å)	z (Å)
C1	0.393	0.022	0.000
C2	-0.177	1.431	0.000
H3	1.482	0.027	0.000
Cl4	-0.177	-0.876	1.539
Cl5	-0.177	-0.876	-1.539
O6	0.566	2.441	0.000
H7	-1.274	1.501	0.000

	C1	C2	H3	Cl4	Cl5	O6	H7
C1		1.5192	1.0889	1.8707	1.8707	2.4251	2.2286
C2	1.5192		2.1735	2.7725	2.7725	1.2548	1.0994
H3	1.0889	2.1735		2.4361	2.4361	2.5826	3.1259
Cl4	1.8707	2.7725	2.4361		3.0775	3.7314	3.0366
Cl5	1.8707	2.7725	2.4361	3.0775		3.7314	3.0366
O6	2.4251	1.2548	2.5826	3.7314	3.7314		2.0668
H7	2.2286	1.0994	3.1259	3.0366	3.0366	2.0668

All results from a given calculation for CHCl₂CHO (dichloroacetaldehyde)

using model chemistry: MP2=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	121.619	C1	C2	H7	115.726
C2	C1	H3	111.830	C2	C1	Cl4	109.306
C2	C1	Cl5	109.306	H3	C1	Cl4	107.855
H3	C1	Cl5	107.855	Cl4	C1	Cl5	110.681
O6	C2	H7	122.655

	hartrees
Energy at 0K	-1070.983903
Energy at 298.15K
HF Energy	-1070.570812
Nuclear repulsion energy	256.902236

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)	Raman Act (Å⁴/u)	Dep P	Dep U
1	A	3190	3031	2.28	79.01	0.24	0.39
2	A	3063	2910	39.03	133.09	0.29	0.45
3	A	1616	1536	42.13	4.55	0.67	0.80
4	A	1438	1366	7.64	6.75	0.62	0.76
5	A	1286	1222	10.30	6.80	0.74	0.85
6	A	1252	1190	14.29	13.84	0.71	0.83
7	A	1046	994	14.18	1.58	0.45	0.62
8	A	957	909	3.96	8.89	0.66	0.79
9	A	789	750	60.21	8.87	0.73	0.85
10	A	602	572	32.50	11.44	0.14	0.24
11	A	580	551	35.64	11.45	0.49	0.65
12	A	337	320	1.45	5.45	0.28	0.44
13	A	256	243	3.66	7.39	0.63	0.77
14	A	221	210	2.58	2.10	0.73	0.84
15	A	81	77	12.82	2.53	0.73	0.85

Atom	x (Å)	y (Å)	z (Å)
C1	0.086	-0.064	0.537
C2	-0.681	-1.333	0.176
H3	0.214	0.037	1.616
Cl4	1.826	-0.212	-0.166
Cl5	-0.758	1.472	-0.059
O6	-1.834	-1.352	-0.309
H7	-0.128	-2.258	0.403

	C1	C2	H3	Cl4	Cl5	O6	H7
C1		1.5262	1.0918	1.8819	1.8507	2.4622	2.2093
C2	1.5262		2.1799	2.7670	2.8158	1.2513	1.1015
H3	1.0918	2.1799		2.4155	2.4105	3.1358	2.6191
Cl4	1.8819	2.7670	2.4155		3.0858	3.8358	2.8859
Cl5	1.8507	2.8158	2.4105	3.0858		3.0323	3.8112
O6	2.4622	1.2513	3.1358	3.8358	3.0323		2.0587
H7	2.2093	1.1015	2.6191	2.8859	3.8112	2.0587

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O6	124.567	C1	C2	H7	113.457
C2	C1	H3	111.673	C2	C1	Cl4	108.106
C2	C1	Cl5	112.631	H3	C1	Cl4	105.537
H3	C1	Cl5	107.176	Cl4	C1	Cl5	111.517
O6	C2	H7	121.966

All results from a given calculation for CHCl2CHO (dichloroacetaldehyde)

using model chemistry: MP2=FULL/6-31G

States and conformations

Conformer 1 (C1)

Conformer 2 (C1)

All results from a given calculation for CHCl₂CHO (dichloroacetaldehyde)