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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	-57.405554
Energy at 298.15K	-57.407911
HF Energy	-57.057318
Nuclear repulsion energy	81.055251

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3198	3090	3.31
2	A'	3080	2976	51.13
3	A'	1563	1510	46.06
4	A'	1391	1344	3.85
5	A'	1247	1205	16.01
6	A'	1071	1034	21.88
7	A'	746	720	20.74
8	A'	404	390	5.38
9	A'	313	303	28.75
10	A'	242	234	1.90
11	A"	1254	1212	24.63
12	A"	997	964	36.61
13	A"	692	669	86.76
14	A"	267	258	3.74
15	A"	82	79	12.92

Atom	x (Å)	y (Å)	z (Å)
C1	0.392	0.006	0.000
C2	-0.182	1.454	0.000
H3	1.496	0.022	0.000
Cl4	-0.182	-0.884	1.550
Cl5	-0.182	-0.884	-1.550
O6	0.591	2.467	0.000
H7	-1.291	1.547	0.000

	C1	C2	H3	Cl4	Cl5	O6	H7
C1		1.5572	1.1042	1.8780	1.8780	2.4685	2.2813
C2	1.5572		2.2064	2.8054	2.8054	1.2744	1.1124
H3	1.1042	2.2064		2.4579	2.4579	2.6074	3.1769
Cl4	1.8780	2.8054	2.4579		3.1009	3.7725	3.0891
Cl5	1.8780	2.8054	2.4579	3.1009		3.7725	3.0891
O6	2.4685	1.2744	2.6074	3.7725	3.7725		2.0945
H7	2.2813	1.1124	3.1769	3.0891	3.0891	2.0945

All results from a given calculation for CHCl₂CHO (dichloroacetaldehyde)

using model chemistry: MP2/CEP-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	121.008	C1	C2	H7	116.437
C2	C1	H3	110.848	C2	C1	Cl4	109.151
C2	C1	Cl5	109.151	H3	C1	Cl4	108.199
H3	C1	Cl5	108.199	Cl4	C1	Cl5	111.295
O6	C2	H7	122.555

	hartrees
Energy at 0K	-57.402201
Energy at 298.15K
HF Energy	-57.053358
Nuclear repulsion energy	81.694363

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	3158	3051	9.55	105.22	0.17	0.29
2	A	3053	2950	64.50	138.04	0.30	0.46
3	A	1565	1512	59.56	5.20	0.45	0.62
4	A	1394	1347	9.00	7.19	0.59	0.74
5	A	1260	1217	10.78	7.27	0.75	0.86
6	A	1244	1202	13.94	12.28	0.70	0.82
7	A	1015	981	18.10	1.89	0.30	0.46
8	A	921	890	3.74	7.37	0.61	0.76
9	A	784	758	61.18	11.31	0.73	0.84
10	A	598	578	24.98	14.33	0.06	0.11
11	A	578	559	37.96	12.02	0.63	0.78
12	A	329	317	1.68	7.31	0.31	0.48
13	A	255	246	3.98	9.45	0.66	0.80
14	A	210	203	2.83	2.84	0.72	0.84
15	A	76	74	16.73	2.05	0.73	0.84

Atom	x (Å)	y (Å)	z (Å)
C1	0.093	-0.047	0.542
C2	-0.717	-1.342	0.196
H3	0.228	0.047	1.636
Cl4	1.832	-0.249	-0.172
Cl5	-0.731	1.507	-0.059
O6	-1.876	-1.352	-0.325
H7	-0.186	-2.284	0.468

	C1	C2	H3	Cl4	Cl5	O6	H7
C1		1.5667	1.1066	1.8903	1.8585	2.5164	2.2558
C2	1.5667		2.2129	2.7981	2.8602	1.2702	1.1149
H3	1.1066	2.2129		2.4350	2.4340	3.1982	2.6400
Cl4	1.8903	2.7981	2.4350		3.1087	3.8714	2.9367
Cl5	1.8585	2.8602	2.4340	3.1087		3.0909	3.8657
O6	2.5164	1.2702	3.1982	3.8714	3.0909		2.0859
H7	2.2558	1.1149	2.6400	2.9367	3.8657	2.0859

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O6	124.677	C1	C2	H7	113.465
C2	C1	H3	110.567	C2	C1	Cl4	107.708
C2	C1	Cl5	112.967	H3	C1	Cl4	105.694
H3	C1	Cl5	107.631	Cl4	C1	Cl5	112.046
O6	C2	H7	121.850

All results from a given calculation for CHCl2CHO (dichloroacetaldehyde)

using model chemistry: MP2/CEP-31G

States and conformations

Conformer 1 (C1)

Conformer 2 (C1)

All results from a given calculation for CHCl₂CHO (dichloroacetaldehyde)