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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	-1070.991658
Energy at 298.15K	-1070.994024
HF Energy	-1070.580833
Nuclear repulsion energy	252.428073

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3205	3094	1.60
2	A'	3072	2965	43.27
3	A'	1570	1515	54.76
4	A'	1409	1361	3.21
5	A'	1254	1210	14.13
6	A'	1068	1031	20.31
7	A'	734	709	18.04
8	A'	404	390	5.63
9	A'	312	301	26.45
10	A'	240	231	1.35
11	A"	1254	1210	17.11
12	A"	1017	982	25.92
13	A"	668	645	75.28
14	A"	280	270	3.95
15	A"	88	85	11.44

Atom	x (Å)	y (Å)	z (Å)
C1	0.409	0.014	0.000
C2	-0.179	1.433	0.000
H3	1.505	0.013	0.000
Cl4	-0.179	-0.878	1.549
Cl5	-0.179	-0.878	-1.549
O6	0.562	2.457	0.000
H7	-1.284	1.494	0.000

	C1	C2	H3	Cl4	Cl5	O6	H7
C1		1.5367	1.0953	1.8820	1.8820	2.4482	2.2490
C2	1.5367		2.2030	2.7824	2.7824	1.2641	1.1063
H3	1.0953	2.2030		2.4554	2.4554	2.6199	3.1575
Cl4	1.8820	2.7824	2.4554		3.0989	3.7513	3.0407
Cl5	1.8820	2.7824	2.4554	3.0989		3.7513	3.0407
O6	2.4482	1.2641	2.6199	3.7513	3.7513		2.0822
H7	2.2490	1.1063	3.1575	3.0407	3.0407	2.0822

All results from a given calculation for CHCl₂CHO (dichloroacetaldehyde)

using model chemistry: MP2/SDD

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	121.578	C1	C2	H7	115.657
C2	C1	H3	112.571	C2	C1	Cl4	108.531
C2	C1	Cl5	108.531	H3	C1	Cl4	108.195
H3	C1	Cl5	108.195	Cl4	C1	Cl5	110.834
O6	C2	H7	122.765

	hartrees
Energy at 0K	-1070.988017
Energy at 298.15K
HF Energy	-1070.576624
Nuclear repulsion energy	255.049901

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	3162	3052	6.40	86.10	0.16	0.28
2	A	3039	2933	51.90	129.49	0.26	0.42
3	A	1573	1519	64.59	3.93	0.37	0.54
4	A	1414	1365	7.84	7.87	0.62	0.77
5	A	1267	1223	10.49	5.28	0.74	0.85
6	A	1237	1194	9.77	10.09	0.68	0.81
7	A	1023	988	15.20	1.21	0.36	0.53
8	A	930	898	3.72	5.89	0.66	0.79
9	A	772	745	44.99	8.76	0.73	0.84
10	A	589	569	13.98	15.59	0.05	0.09
11	A	581	560	48.41	11.89	0.75	0.86
12	A	329	318	2.03	5.33	0.27	0.43
13	A	254	245	3.86	8.00	0.64	0.78
14	A	212	204	2.38	2.59	0.72	0.84
15	A	88	85	14.14	2.14	0.73	0.84

Atom	x (Å)	y (Å)	z (Å)
C1	0.085	-0.042	0.556
C2	-0.670	-1.349	0.216
H3	0.228	0.066	1.639
Cl4	1.826	-0.201	-0.177
Cl5	-0.781	1.483	-0.060
O6	-1.796	-1.407	-0.346
H7	-0.121	-2.260	0.530

	C1	C2	H3	Cl4	Cl5	O6	H7
C1		1.5471	1.0982	1.8957	1.8587	2.4932	2.2273
C2	1.5471		2.1986	2.7758	2.8475	1.2598	1.1089
H3	1.0982	2.1986		2.4340	2.4315	3.1950	2.6004
Cl4	1.8957	2.7758	2.4340		3.1056	3.8220	2.9207
Cl5	1.8587	2.8475	2.4315	3.1056		3.0770	3.8459
O6	2.4932	1.2598	3.1950	3.8220	3.0770		2.0735
H7	2.2273	1.1089	2.6004	2.9207	3.8459	2.0735

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O6	124.998	C1	C2	H7	112.951
C2	C1	H3	111.307	C2	C1	Cl4	107.027
C2	C1	Cl5	113.140	H3	C1	Cl4	105.667
H3	C1	Cl5	107.854	Cl4	C1	Cl5	111.620
O6	C2	H7	122.048

All results from a given calculation for CHCl2CHO (dichloroacetaldehyde)

using model chemistry: MP2/SDD

States and conformations

Conformer 1 (C1)

Conformer 2 (C1)

All results from a given calculation for CHCl₂CHO (dichloroacetaldehyde)