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	hartrees
Energy at 0K	-1530.608515
Energy at 298.15K
HF Energy	-1529.658016
Nuclear repulsion energy	429.008317

Atom	x (Å)	y (Å)	z (Å)
C1	0.045	0.042	0.000
C2	0.930	-1.234	0.000
O3	0.493	-2.358	0.000
Cl4	-1.680	-0.357	0.000
Cl5	0.493	0.972	1.470
Cl6	0.493	0.972	-1.470
H7	2.017	-0.980	0.000

	C1	C2	O3	Cl4	Cl5	Cl6	H7
C1		1.5531	2.4413	1.7704	1.7964	1.7964	2.2209
C2	1.5531		1.2054	2.7529	2.6876	2.6876	1.1164
O3	2.4413	1.2054		2.9532	3.6403	3.6403	2.0544
Cl4	1.7704	2.7529	2.9532		2.9407	2.9407	3.7485
Cl5	1.7964	2.6876	3.6403	2.9407		2.9405	2.8805
Cl6	1.7964	2.6876	3.6403	2.9407	2.9405		2.8805
H7	2.2209	1.1164	2.0544	3.7485	2.8805	2.8805

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	124.022	C1	C2	H7	111.553
C2	C1	Cl4	111.682	C2	C1	Cl5	106.486
C2	C1	Cl6	106.486	O3	C2	H7	124.425
Cl4	C1	Cl5	111.067	Cl4	C1	Cl6	111.067
Cl5	C1	Cl6	109.854

All results from a given calculation for CCl₃CHO (trichloroacetaldehyde)

using model chemistry: CCSD(T)=FULL/cc-pVDZ

States and conformations

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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All results from a given calculation for CCl3CHO (trichloroacetaldehyde)

using model chemistry: CCSD(T)=FULL/cc-pVDZ

States and conformations

All results from a given calculation for CCl₃CHO (trichloroacetaldehyde)