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State	Conformation	minimum conformation	conformer description	state description
1	1	no	C1	¹A
1	2	yes	C1	¹A

	hartrees
Energy at 0K	-1066.254901
Energy at 298.15K	-1066.257364
HF Energy	-1065.677918
Nuclear repulsion energy	259.975894

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3213	3056	0.34
2	A'	3040	2892	43.96
3	A'	1628	1549	46.32
4	A'	1454	1383	0.92
5	A'	1256	1195	6.31
6	A'	1003	954	34.24
7	A'	777	739	16.38
8	A'	425	404	3.51
9	A'	319	304	22.34
10	A'	262	249	1.51
11	A"	1302	1238	20.29
12	A"	1044	993	22.20
13	A"	711	676	101.48
14	A"	287	273	1.98
15	A"	80	76	7.49

Atom	x (Å)	y (Å)	z (Å)
C1	0.340	0.210	0.000
C2	-0.938	1.068	0.000
H3	1.225	0.841	0.000
Cl4	0.340	-0.807	1.483
Cl5	0.340	-0.807	-1.483
O6	-0.921	2.311	0.000
H7	-1.852	0.458	0.000

	C1	C2	H3	Cl4	Cl5	O6	H7
C1		1.5395	1.0871	1.7982	1.7982	2.4502	2.2068
C2	1.5395		2.1750	2.7108	2.7108	1.2430	1.0990
H3	1.0871	2.1750		2.3874	2.3874	2.6007	3.1014
Cl4	1.7982	2.7108	2.3874		2.9657	3.6756	2.9341
Cl5	1.7982	2.7108	2.3874	2.9657		3.6756	2.9341
O6	2.4502	1.2430	2.6007	3.6756	3.6756		2.0735
H7	2.2068	1.0990	3.1014	2.9341	2.9341	2.0735

All results from a given calculation for CHCl₂CHO (dichloroacetaldehyde)

using model chemistry: MP2/3-21G*

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	123.068	C1	C2	H7	112.455
C2	C1	H3	110.621	C2	C1	Cl4	108.373
C2	C1	Cl5	108.373	H3	C1	Cl4	109.183
H3	C1	Cl5	109.183	Cl4	C1	Cl5	111.104
O6	C2	H7	124.477

	hartrees
Energy at 0K	-1066.255053
Energy at 298.15K
HF Energy	-1065.677113
Nuclear repulsion energy	263.265328

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	3172	3018	2.38	70.93	0.27	0.42
2	A	3027	2880	49.33	116.60	0.30	0.46
3	A	1630	1550	37.10	1.78	0.73	0.84
4	A	1447	1376	6.65	7.28	0.71	0.83
5	A	1298	1235	12.21	6.22	0.72	0.84
6	A	1289	1226	12.22	11.55	0.74	0.85
7	A	1037	987	11.75	5.41	0.51	0.68
8	A	932	887	19.16	3.71	0.75	0.86
9	A	800	761	58.92	6.39	0.74	0.85
10	A	641	610	32.67	9.67	0.10	0.19
11	A	612	582	34.70	7.97	0.49	0.66
12	A	352	335	1.78	3.62	0.25	0.40
13	A	277	263	2.87	5.71	0.64	0.78
14	A	228	217	2.81	1.27	0.69	0.82
15	A	106	101	8.85	2.14	0.74	0.85

Atom	x (Å)	y (Å)	z (Å)
C1	0.114	-0.032	0.540
C2	-0.725	-1.283	0.195
H3	0.245	0.055	1.619
Cl4	1.758	-0.268	-0.174
Cl5	-0.673	1.448	-0.058
O6	-1.854	-1.251	-0.318
H7	-0.200	-2.211	0.464

	C1	C2	H3	Cl4	Cl5	O6	H7
C1		1.5454	1.0904	1.8080	1.7796	2.4691	2.2028
C2	1.5454		2.1818	2.7080	2.7432	1.2405	1.1000
H3	1.0904	2.1818		2.3682	2.3653	3.1410	2.5820
Cl4	1.8080	2.7080	2.3682		2.9780	3.7467	2.8312
Cl5	1.7796	2.7432	2.3653	2.9780		2.9579	3.7263
O6	2.4691	1.2405	3.1410	3.7467	2.9579		2.0667
H7	2.2028	1.1000	2.5820	2.8312	3.7263	2.0667

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O6	124.458	C1	C2	H7	111.646
C2	C1	H3	110.549	C2	C1	Cl4	107.450
C2	C1	Cl5	110.986	H3	C1	Cl4	106.959
H3	C1	Cl5	108.616	Cl4	C1	Cl5	112.212
O6	C2	H7	123.895

All results from a given calculation for CHCl2CHO (dichloroacetaldehyde)

using model chemistry: MP2/3-21G*

States and conformations

Conformer 1 (C1)

Conformer 2 (C1)

All results from a given calculation for CHCl₂CHO (dichloroacetaldehyde)