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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	-1071.408252
Energy at 298.15K	-1071.410809
HF Energy	-1070.701899
Nuclear repulsion energy	263.592985

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3243	3037	0.87
2	A'	3073	2878	44.04
3	A'	1791	1678	89.30
4	A'	1440	1348	2.72
5	A'	1264	1184	8.66
6	A'	1108	1037	23.14
7	A'	822	770	21.09
8	A'	448	420	4.09
9	A'	332	311	23.87
10	A'	267	250	2.25
11	A"	1314	1230	29.16
12	A"	1038	972	22.32
13	A"	792	742	101.13
14	A"	287	269	2.35
15	A"	73	69	7.85

Atom	x (Å)	y (Å)	z (Å)
C1	0.380	-0.024	0.000
C2	-0.172	1.393	0.000
H3	1.465	0.003	0.000
Cl4	-0.172	-0.842	1.471
Cl5	-0.172	-0.842	-1.471
O6	0.553	2.370	0.000
H7	-1.272	1.450	0.000

	C1	C2	H3	Cl4	Cl5	O6	H7
C1		1.5207	1.0852	1.7709	1.7709	2.4002	2.2142
C2	1.5207		2.1474	2.6751	2.6751	1.2170	1.1013
H3	1.0852	2.1474		2.3571	2.3571	2.5363	3.0959
Cl4	1.7709	2.6751	2.3571		2.9415	3.6060	2.9371
Cl5	1.7709	2.6751	2.3571	2.9415		3.6060	2.9371
O6	2.4002	1.2170	2.5363	3.6060	3.6060		2.0438
H7	2.2142	1.1013	3.0959	2.9371	2.9371	2.0438

All results from a given calculation for CHCl₂CHO (dichloroacetaldehyde)

using model chemistry: MP2/6-31G**

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	122.117	C1	C2	H7	114.284
C2	C1	H3	109.858	C2	C1	Cl4	108.482
C2	C1	Cl5	108.482	H3	C1	Cl4	108.852
H3	C1	Cl5	108.852	Cl4	C1	Cl5	112.297
O6	C2	H7	123.599

	hartrees
Energy at 0K	-1071.406100
Energy at 298.15K
HF Energy	-1070.699168
Nuclear repulsion energy	266.319193

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	3191	2988	4.58	76.54	0.25	0.40
2	A	3062	2868	52.70	120.76	0.30	0.46
3	A	1798	1684	76.65	7.28	0.52	0.68
4	A	1435	1344	12.19	5.24	0.60	0.75
5	A	1314	1231	18.11	6.57	0.67	0.80
6	A	1288	1206	10.95	8.90	0.75	0.86
7	A	1063	996	13.49	1.99	0.39	0.56
8	A	969	908	7.45	7.24	0.64	0.78
9	A	863	808	73.75	6.58	0.71	0.83
10	A	676	633	32.04	7.93	0.10	0.18
11	A	628	588	25.74	5.81	0.50	0.66
12	A	357	335	0.85	3.13	0.26	0.41
13	A	287	268	3.20	4.93	0.67	0.80
14	A	229	214	2.96	1.24	0.70	0.82
15	A	82	77	9.94	2.14	0.74	0.85

Atom	x (Å)	y (Å)	z (Å)
C1	0.107	-0.029	0.510
C2	-0.726	-1.269	0.180
H3	0.224	0.040	1.591
Cl4	1.734	-0.279	-0.165
Cl5	-0.650	1.448	-0.057
O6	-1.840	-1.240	-0.301
H7	-0.211	-2.207	0.443

	C1	C2	H3	Cl4	Cl5	O6	H7
C1		1.5298	1.0890	1.7795	1.7543	2.4322	2.2023
C2	1.5298		2.1464	2.6741	2.7288	1.2143	1.1018
H3	1.0890	2.1464		2.3380	2.3368	3.0789	2.5613
Cl4	1.7795	2.6741	2.3380		2.9462	3.7037	2.8056
Cl5	1.7543	2.7288	2.3368	2.9462		2.9499	3.7156
O6	2.4322	1.2143	3.0789	3.7037	2.9499		2.0356
H7	2.2023	1.1018	2.5613	2.8056	3.7156	2.0356

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O6	124.440	C1	C2	H7	112.613
C2	C1	H3	108.930	C2	C1	Cl4	107.578
C2	C1	Cl5	112.208	H3	C1	Cl4	106.701
H3	C1	Cl5	108.260	Cl4	C1	Cl5	112.964
O6	C2	H7	122.940

All results from a given calculation for CHCl2CHO (dichloroacetaldehyde)

using model chemistry: MP2/6-31G**

States and conformations

Conformer 1 (C1)

Conformer 2 (C1)

All results from a given calculation for CHCl₂CHO (dichloroacetaldehyde)