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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	-1071.874152
Energy at 298.15K	-1071.876718
HF Energy	-1070.833968
Nuclear repulsion energy	265.334147

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3210	3048	1.35
2	A'	3025	2872	35.69
3	A'	1789	1698	112.26
4	A'	1420	1348	1.28
5	A'	1236	1174	6.28
6	A'	1102	1046	25.06
7	A'	813	772	18.84
8	A'	450	427	4.06
9	A'	324	308	21.30
10	A'	259	246	1.92
11	A"	1259	1196	20.57
12	A"	1034	982	20.16
13	A"	781	741	96.12
14	A"	291	276	3.31
15	A"	81	77	7.13

Atom	x (Å)	y (Å)	z (Å)
C1	0.338	0.207	0.000
C2	-0.927	1.032	0.000
H3	1.214	0.836	0.000
Cl4	0.338	-0.782	1.461
Cl5	0.338	-0.782	-1.461
O6	-0.916	2.236	0.000
H7	-1.846	0.434	0.000

	C1	C2	H3	Cl4	Cl5	O6	H7
C1		1.5102	1.0781	1.7649	1.7649	2.3850	2.1958
C2	1.5102		2.1498	2.6511	2.6511	1.2038	1.0966
H3	1.0781	2.1498		2.3497	2.3497	2.5488	3.0862
Cl4	1.7649	2.6511	2.3497		2.9228	3.5802	2.8957
Cl5	1.7649	2.6511	2.3497	2.9228		3.5802	2.8957
O6	2.3850	1.2038	2.5488	3.5802	3.5802		2.0278
H7	2.1958	1.0966	3.0862	2.8957	2.8957	2.0278

All results from a given calculation for CHCl₂CHO (dichloroacetaldehyde)

using model chemistry: MP2=FULL/cc-pVTZ

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	122.585	C1	C2	H7	113.830
C2	C1	H3	111.220	C2	C1	Cl4	107.835
C2	C1	Cl5	107.835	H3	C1	Cl4	109.080
H3	C1	Cl5	109.080	Cl4	C1	Cl5	111.799
O6	C2	H7	123.586

	hartrees
Energy at 0K	-1071.871242
Energy at 298.15K
HF Energy	-1070.830476
Nuclear repulsion energy	268.109053

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	3160	3000	4.73	75.40	0.17	0.30
2	A	3018	2865	49.15	131.24	0.28	0.43
3	A	1799	1708	93.68	10.44	0.52	0.68
4	A	1420	1348	10.26	4.58	0.32	0.49
5	A	1284	1219	12.03	2.41	0.64	0.78
6	A	1238	1176	10.51	5.48	0.73	0.85
7	A	1058	1004	14.96	1.24	0.40	0.58
8	A	962	913	6.68	4.02	0.66	0.79
9	A	849	806	68.02	5.69	0.73	0.84
10	A	669	636	27.54	8.95	0.07	0.13
11	A	635	603	28.98	5.13	0.49	0.65
12	A	349	332	1.27	2.22	0.19	0.33
13	A	280	266	3.28	4.21	0.63	0.77
14	A	222	211	2.71	1.11	0.68	0.81
15	A	89	85	9.04	1.64	0.74	0.85

Atom	x (Å)	y (Å)	z (Å)
C1	0.102	-0.017	0.526
C2	-0.691	-1.273	0.207
H3	0.234	0.071	1.596
Cl4	1.717	-0.247	-0.172
Cl5	-0.682	1.431	-0.058
O6	-1.767	-1.284	-0.325
H7	-0.169	-2.187	0.516

	C1	C2	H3	Cl4	Cl5	O6	H7
C1		1.5192	1.0820	1.7749	1.7465	2.4131	2.1871
C2	1.5192		2.1431	2.6445	2.7171	1.2008	1.0969
H3	1.0820	2.1431		2.3293	2.3289	3.0877	2.5355
Cl4	1.7749	2.6445	2.3293		2.9301	3.6388	2.7914
Cl5	1.7465	2.7171	2.3289	2.9301		2.9365	3.6990
O6	2.4131	1.2008	3.0877	3.6388	2.9365		2.0192
H7	2.1871	1.0969	2.5355	2.7914	3.6990	2.0192

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O6	124.625	C1	C2	H7	112.439
C2	C1	H3	109.812	C2	C1	Cl4	106.538
C2	C1	Cl5	112.428	H3	C1	Cl4	106.711
H3	C1	Cl5	108.557	Cl4	C1	Cl5	112.623
O6	C2	H7	122.936

All results from a given calculation for CHCl2CHO (dichloroacetaldehyde)

using model chemistry: MP2=FULL/cc-pVTZ

States and conformations

Conformer 1 (C1)

Conformer 2 (C1)

All results from a given calculation for CHCl₂CHO (dichloroacetaldehyde)