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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	-1071.843263
Energy at 298.15K
HF Energy	-1070.833585
Nuclear repulsion energy	263.301699

Atom	x (Å)	y (Å)	z (Å)
C1	0.394	-0.020	0.000
C2	-0.172	1.394	0.000
H3	1.478	-0.006	0.000
Cl4	-0.172	-0.842	1.474
Cl5	-0.172	-0.842	-1.474
O6	0.537	2.369	0.000
H7	-1.274	1.442	0.000

	C1	C2	H3	Cl4	Cl5	O6	H7
C1		1.5225	1.0844	1.7803	1.7803	2.3933	2.2178
C2	1.5225		2.1634	2.6781	2.6781	1.2057	1.1030
H3	1.0844	2.1634		2.3653	2.3653	2.5546	3.1095
Cl4	1.7803	2.6781	2.3653		2.9487	3.6039	2.9338
Cl5	1.7803	2.6781	2.3653	2.9487		3.6039	2.9338
O6	2.3933	1.2057	2.5546	3.6039	3.6039		2.0340
H7	2.2178	1.1030	3.1095	2.9338	2.9338	2.0340

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O6	122.198	C1	C2	H7	114.332
C2	C1	H3	111.058	C2	C1	Cl4	108.110
C2	C1	Cl5	108.110	H3	C1	Cl4	108.879
H3	C1	Cl5	108.879	Cl4	C1	Cl5	111.818
O6	C2	H7	123.470

All results from a given calculation for CHCl₂CHO (dichloroacetaldehyde)

using model chemistry: CCSD(T)/cc-pVTZ

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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	hartrees
Energy at 0K	-1071.840269
Energy at 298.15K
HF Energy	-1070.830076
Nuclear repulsion energy	266.072569

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A	3120	3042
2	A	2973	2898
3	A	1806	1760
4	A	1402	1367
5	A	1272	1240
6	A	1223	1192
7	A	1037	1011
8	A	943	919
9	A	828	807
10	A	652	636
11	A	620	604
12	A	343	334
13	A	273	266
14	A	218	212
15	A	82	80

Atom	x (Å)	y (Å)	z (Å)
C1	0.100	-0.022	0.525
C2	-0.704	-1.283	0.199
H3	0.230	0.065	1.602
Cl4	1.733	-0.254	-0.170
Cl5	-0.681	1.446	-0.058
O6	-1.789	-1.286	-0.320
H7	-0.179	-2.208	0.494

	C1	C2	H3	Cl4	Cl5	O6	H7
C1		1.5311	1.0881	1.7899	1.7615	2.4246	2.2045
C2	1.5311		2.1579	2.6708	2.7414	1.2024	1.1038
H3	1.0881	2.1579		2.3453	2.3436	3.0967	2.5612
Cl4	1.7899	2.6708	2.3453		2.9543	3.6729	2.8131
Cl5	1.7615	2.7414	2.3436	2.9543		2.9595	3.7295
O6	2.4246	1.2024	3.0967	3.6729	2.9595		2.0261
H7	2.2045	1.1038	2.5612	2.8131	3.7295	2.0261

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O6	124.558	C1	C2	H7	112.566
C2	C1	H3	109.799	C2	C1	Cl4	106.813
C2	C1	Cl5	112.542	H3	C1	Cl4	106.597
H3	C1	Cl5	108.330	Cl4	C1	Cl5	112.581
O6	C2	H7	122.876

All results from a given calculation for CHCl2CHO (dichloroacetaldehyde)

using model chemistry: CCSD(T)/cc-pVTZ

States and conformations

Conformer 1 (C1)

Conformer 2 (C1)

All results from a given calculation for CHCl₂CHO (dichloroacetaldehyde)