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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	-1071.447795
Energy at 298.15K	-1071.450345
HF Energy	-1070.702493
Nuclear repulsion energy	263.062310

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3238	3048	1.14
2	A'	3069	2889	44.21
3	A'	1839	1731	117.73
4	A'	1446	1361	4.01
5	A'	1268	1194	10.47
6	A'	1107	1042	21.92
7	A'	817	770	22.92
8	A'	447	421	4.42
9	A'	333	314	24.61
10	A'	265	250	2.08
11	A"	1310	1233	31.09
12	A"	1038	977	20.21
13	A"	786	739	98.13
14	A"	287	270	2.24
15	A"	72	68	8.69

Atom	x (Å)	y (Å)	z (Å)
C1	0.380	-0.021	0.000
C2	-0.172	1.401	0.000
H3	1.464	0.006	0.000
Cl4	-0.172	-0.845	1.474
Cl5	-0.172	-0.845	-1.474
O6	0.553	2.371	0.000
H7	-1.271	1.464	0.000

	C1	C2	H3	Cl4	Cl5	O6	H7
C1		1.5246	1.0845	1.7769	1.7769	2.3981	2.2201
C2	1.5246		2.1499	2.6860	2.6860	1.2120	1.1007
H3	1.0845	2.1499		2.3610	2.3610	2.5344	3.0994
Cl4	1.7769	2.6860	2.3610		2.9487	3.6114	2.9512
Cl5	1.7769	2.6860	2.3610	2.9487		3.6114	2.9512
O6	2.3981	1.2120	2.5344	3.6114	3.6114		2.0379
H7	2.2201	1.1007	3.0994	2.9512	2.9512	2.0379

All results from a given calculation for CHCl₂CHO (dichloroacetaldehyde)

using model chemistry: QCISD/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	121.985	C1	C2	H7	114.515
C2	C1	H3	109.825	C2	C1	Cl4	108.651
C2	C1	Cl5	108.651	H3	C1	Cl4	108.780
H3	C1	Cl5	108.780	Cl4	C1	Cl5	112.137
O6	C2	H7	123.499

	hartrees
Energy at 0K	-1071.445623
Energy at 298.15K
HF Energy	-1070.699762
Nuclear repulsion energy	265.727395

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3185	2998	5.11
2	A	3057	2878	52.59
3	A	1845	1737	100.74
4	A	1443	1358	14.08
5	A	1320	1242	14.56
6	A	1291	1215	14.85
7	A	1064	1002	11.63
8	A	970	913	7.13
9	A	861	810	71.71
10	A	671	632	32.88
11	A	623	587	26.31
12	A	358	337	0.76
13	A	285	268	3.28
14	A	228	215	3.18
15	A	79	75	11.03

Atom	x (Å)	y (Å)	z (Å)
C1	0.104	-0.035	0.508
C2	-0.737	-1.272	0.170
H3	0.215	0.030	1.589
Cl4	1.739	-0.287	-0.162
Cl5	-0.642	1.457	-0.057
O6	-1.854	-1.233	-0.293
H7	-0.224	-2.215	0.413

	C1	C2	H3	Cl4	Cl5	O6	H7
C1		1.5330	1.0884	1.7850	1.7609	2.4306	2.2066
C2	1.5330		2.1480	2.6853	2.7394	1.2094	1.1014
H3	1.0884	2.1480		2.3422	2.3405	3.0690	2.5724
Cl4	1.7850	2.6853	2.3422		2.9532	3.7172	2.8106
Cl5	1.7609	2.7394	2.3405	2.9532		2.9594	3.7255
O6	2.4306	1.2094	3.0690	3.7172	2.9594		2.0299
H7	2.2066	1.1014	2.5724	2.8106	3.7255	2.0299

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O6	124.404	C1	C2	H7	112.749
C2	C1	H3	108.871	C2	C1	Cl4	107.813
C2	C1	Cl5	112.355	H3	C1	Cl4	106.680
H3	C1	Cl5	108.130	Cl4	C1	Cl5	112.783
O6	C2	H7	122.837

All results from a given calculation for CHCl2CHO (dichloroacetaldehyde)

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

States and conformations

Conformer 1 (C1)

Conformer 2 (C1)

All results from a given calculation for CHCl₂CHO (dichloroacetaldehyde)