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	hartrees
Energy at 0K	-1071.842863
Energy at 298.15K
HF Energy	-1070.835653
Nuclear repulsion energy	264.788353

	hartrees
Energy at 0K	-1071.841343
Energy at 298.15K
HF Energy	-1070.829968
Nuclear repulsion energy	266.003413

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A	3119	2959
2	A	2969	2817
3	A	1801	1709
4	A	1400	1328
5	A	1271	1206
6	A	1222	1159
7	A	1035	982
8	A	942	893
9	A	826	784
10	A	651	618
11	A	620	588
12	A	343	325
13	A	273	259
14	A	218	207
15	A	84	79

Atom	x (Å)	y (Å)	z (Å)
C1	0.100	-0.021	0.526
C2	-0.704	-1.284	0.201
H3	0.231	0.067	1.603
Cl4	1.733	-0.253	-0.171
Cl5	-0.682	1.446	-0.058
O6	-1.787	-1.288	-0.322
H7	-0.179	-2.208	0.501

	C1	C2	H3	Cl4	Cl5	O6	H7
C1		1.5317	1.0882	1.7903	1.7620	2.4259	2.2046
C2	1.5317		2.1590	2.6714	2.7420	1.2031	1.1041
H3	1.0882	2.1590		2.3455	2.3443	3.1004	2.5601
Cl4	1.7903	2.6714	2.3455		2.9550	3.6718	2.8152
Cl5	1.7620	2.7420	2.3443	2.9550		2.9603	3.7303
O6	2.4259	1.2031	3.1004	3.6718	2.9603		2.0272
H7	2.2046	1.1041	2.5601	2.8152	3.7303	2.0272

All results from a given calculation for CHCl₂CHO (dichloroacetaldehyde)

using model chemistry: QCISD(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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atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O6	124.575	C1	C2	H7	112.518
C2	C1	H3	109.838	C2	C1	Cl4	106.801
C2	C1	Cl5	112.524	H3	C1	Cl4	106.586
H3	C1	Cl5	108.343	Cl4	C1	Cl5	112.573
O6	C2	H7	122.907

All results from a given calculation for CHCl2CHO (dichloroacetaldehyde)

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

States and conformations

Conformer 1 (C1)

Conformer 2 (C1)

All results from a given calculation for CHCl₂CHO (dichloroacetaldehyde)