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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	-57.461661
Energy at 298.15K	-57.464039
HF Energy	-57.066134
Nuclear repulsion energy	81.449868

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3144	3068	1.47
2	A'	3032	2960	36.51
3	A'	1561	1524	50.50
4	A'	1402	1368	4.06
5	A'	1239	1210	16.89
6	A'	1073	1047	19.50
7	A'	745	727	20.61
8	A'	406	396	5.19
9	A'	308	301	28.70
10	A'	241	235	1.72
11	A"	1256	1225	23.74
12	A"	1004	980	28.64
13	A"	680	663	91.96
14	A"	272	265	2.59
15	A"	76	74	11.24

Atom	x (Å)	y (Å)	z (Å)
C1	0.400	0.010	0.000
C2	-0.181	1.438	0.000
H3	1.494	0.018	0.000
Cl4	-0.181	-0.878	1.547
Cl5	-0.181	-0.878	-1.547
O6	0.579	2.454	0.000
H7	-1.283	1.518	0.000

	C1	C2	H3	Cl4	Cl5	O6	H7
C1		1.5422	1.0945	1.8762	1.8762	2.4509	2.2594
C2	1.5422		2.1963	2.7858	2.7858	1.2687	1.1045
H3	1.0945	2.1963		2.4504	2.4504	2.6020	3.1560
Cl4	1.8762	2.7858	2.4504		3.0948	3.7518	3.0575
Cl5	1.8762	2.7858	2.4504	3.0948		3.7518	3.0575
O6	2.4509	1.2687	2.6020	3.7518	3.7518		2.0841
H7	2.2594	1.1045	3.1560	3.0575	3.0575	2.0841

All results from a given calculation for CHCl₂CHO (dichloroacetaldehyde)

using model chemistry: MP2/CEP-121G

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	121.054	C1	C2	H7	116.246
C2	C1	H3	111.684	C2	C1	Cl4	108.771
C2	C1	Cl5	108.771	H3	C1	Cl4	108.253
H3	C1	Cl5	108.253	Cl4	C1	Cl5	111.127
O6	C2	H7	122.700

	hartrees
Energy at 0K	-57.457983
Energy at 298.15K
HF Energy	-57.062041
Nuclear repulsion energy	82.077237

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	3102	3027	5.97	81.62	0.17	0.29
2	A	3001	2929	42.66	139.17	0.29	0.45
3	A	1564	1527	60.71	6.44	0.50	0.66
4	A	1407	1374	8.38	6.48	0.52	0.69
5	A	1253	1223	13.32	6.68	0.74	0.85
6	A	1242	1212	10.96	11.71	0.72	0.84
7	A	1022	998	15.43	1.37	0.34	0.51
8	A	925	903	3.70	8.75	0.65	0.79
9	A	776	758	60.21	9.74	0.73	0.84
10	A	598	584	28.95	13.87	0.08	0.15
11	A	573	560	35.58	11.81	0.55	0.71
12	A	326	318	1.35	6.03	0.28	0.44
13	A	254	248	3.87	8.26	0.64	0.78
14	A	212	207	2.67	2.40	0.72	0.84
15	A	71	69	13.96	2.36	0.73	0.85

Atom	x (Å)	y (Å)	z (Å)
C1	0.091	-0.050	0.544
C2	-0.690	-1.345	0.188
H3	0.222	0.048	1.630
Cl4	1.831	-0.224	-0.170
Cl5	-0.754	1.489	-0.060
O6	-1.849	-1.364	-0.318
H7	-0.143	-2.275	0.434

	C1	C2	H3	Cl4	Cl5	O6	H7
C1		1.5535	1.0978	1.8886	1.8571	2.4965	2.2398
C2	1.5535		2.2029	2.7819	2.8453	1.2641	1.1071
H3	1.0978	2.2029		2.4293	2.4259	3.1744	2.6385
Cl4	1.8886	2.7819	2.4293		3.1025	3.8549	2.9096
Cl5	1.8571	2.8453	2.4259	3.1025		3.0669	3.8452
O6	2.4965	1.2641	3.1744	3.8549	3.0669		2.0748
H7	2.2398	1.1071	2.6385	2.9096	3.8452	2.0748

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O6	124.438	C1	C2	H7	113.606
C2	C1	H3	111.219	C2	C1	Cl4	107.440
C2	C1	Cl5	112.776	H3	C1	Cl4	105.803
H3	C1	Cl5	107.572	Cl4	C1	Cl5	111.842
O6	C2	H7	121.948

All results from a given calculation for CHCl2CHO (dichloroacetaldehyde)

using model chemistry: MP2/CEP-121G

States and conformations

Conformer 1 (C1)

Conformer 2 (C1)

All results from a given calculation for CHCl₂CHO (dichloroacetaldehyde)