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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	-1071.599923
Energy at 298.15K	-1071.602461
HF Energy	-1070.724996
Nuclear repulsion energy	264.330225

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3210	3032	1.76
2	A'	3029	2861	32.07
3	A'	1795	1696	100.89
4	A'	1414	1336	2.33
5	A'	1222	1155	6.02
6	A'	1089	1029	25.62
7	A'	810	765	20.15
8	A'	446	421	3.74
9	A'	322	304	21.65
10	A'	259	244	2.08
11	A"	1257	1187	23.73
12	A"	1023	966	20.01
13	A"	785	741	99.53
14	A"	288	272	3.10
15	A"	82	78	6.85

Atom	x (Å)	y (Å)	z (Å)
C1	0.339	0.206	0.000
C2	-0.934	1.042	0.000
H3	1.223	0.839	0.000
Cl4	0.339	-0.787	1.465
Cl5	0.339	-0.787	-1.465
O6	-0.914	2.247	0.000
H7	-1.860	0.439	0.000

	C1	C2	H3	Cl4	Cl5	O6	H7
C1		1.5228	1.0872	1.7693	1.7693	2.3953	2.2115
C2	1.5228		2.1662	2.6661	2.6661	1.2059	1.1046
H3	1.0872	2.1662		2.3601	2.3601	2.5590	3.1086
Cl4	1.7693	2.6661	2.3601		2.9293	3.5945	2.9128
Cl5	1.7693	2.6661	2.3601	2.9293		3.5945	2.9128
O6	2.3953	1.2059	2.5590	3.5945	3.5945		2.0404
H7	2.2115	1.1046	3.1086	2.9128	2.9128	2.0404

All results from a given calculation for CHCl₂CHO (dichloroacetaldehyde)

using model chemistry: MP2/6-31G(2df,p)

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	122.336	C1	C2	H7	113.689
C2	C1	H3	111.090	C2	C1	Cl4	107.928
C2	C1	Cl5	107.928	H3	C1	Cl4	109.078
H3	C1	Cl5	109.078	Cl4	C1	Cl5	111.746
O6	C2	H7	123.975

	hartrees
Energy at 0K	-1071.598099
Energy at 298.15K
HF Energy	-1070.722179
Nuclear repulsion energy	267.329046

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	3165	2989	3.76	66.91	0.23	0.37
2	A	3019	2851	42.08	112.56	0.30	0.46
3	A	1803	1703	81.08	8.39	0.43	0.60
4	A	1409	1330	12.50	4.71	0.57	0.73
5	A	1279	1208	13.70	3.17	0.69	0.82
6	A	1238	1169	11.46	6.48	0.72	0.84
7	A	1047	989	14.92	1.84	0.39	0.56
8	A	953	900	6.99	4.96	0.64	0.78
9	A	851	804	72.93	5.20	0.73	0.84
10	A	669	632	27.06	9.96	0.07	0.12
11	A	634	599	29.34	4.78	0.52	0.68
12	A	349	329	1.30	2.28	0.20	0.34
13	A	280	264	3.38	3.87	0.63	0.78
14	A	224	212	2.62	0.97	0.69	0.81
15	A	94	89	8.70	1.46	0.74	0.85

Atom	x (Å)	y (Å)	z (Å)
C1	0.106	-0.016	0.531
C2	-0.696	-1.280	0.210
H3	0.245	0.078	1.609
Cl4	1.723	-0.246	-0.175
Cl5	-0.685	1.431	-0.058
O6	-1.771	-1.281	-0.330
H7	-0.175	-2.201	0.529

	C1	C2	H3	Cl4	Cl5	O6	H7
C1		1.5305	1.0906	1.7790	1.7513	2.4216	2.2030
C2	1.5305		2.1639	2.6580	2.7237	1.2034	1.1052
H3	1.0906	2.1639		2.3390	2.3399	3.1092	2.5564
Cl4	1.7790	2.6580	2.3390		2.9367	3.6468	2.8141
Cl5	1.7513	2.7237	2.3399	2.9367		2.9332	3.7142
O6	2.4216	1.2034	3.1092	3.6468	2.9332		2.0326
H7	2.2030	1.1052	2.5564	2.8141	3.7142	2.0326

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O6	124.253	C1	C2	H7	112.405
C2	C1	H3	110.164	C2	C1	Cl4	106.624
C2	C1	Cl5	112.007	H3	C1	Cl4	106.726
H3	C1	Cl5	108.601	Cl4	C1	Cl5	112.580
O6	C2	H7	123.341

All results from a given calculation for CHCl2CHO (dichloroacetaldehyde)

using model chemistry: MP2/6-31G(2df,p)

States and conformations

Conformer 1 (C1)

Conformer 2 (C1)

All results from a given calculation for CHCl₂CHO (dichloroacetaldehyde)