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	hartrees
Energy at 0K	-612.482792
Energy at 298.15K
HF Energy	-611.843098
Nuclear repulsion energy	141.931424

	hartrees
Energy at 0K	-612.481422
Energy at 298.15K	-612.484862
HF Energy	-611.840888
Nuclear repulsion energy	145.796129

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A'	3071	3006
2	A'	2913	2851
3	A'	1819	1780
4	A'	1435	1405
5	A'	1400	1371
6	A'	1307	1279
7	A'	957	937
8	A'	777	761
9	A'	635	621
10	A'	213	209
11	A"	3129	3063
12	A"	1197	1171
13	A"	1028	1007
14	A"	695	680
15	A"	164	160

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.932	0.000
C2	1.373	0.265	0.000
Cl3	-1.351	-0.232	0.000
O4	1.586	-0.927	0.000
H5	-0.079	1.579	0.894
H6	-0.079	1.579	-0.894
H7	2.207	1.020	0.000

	C1	C2	Cl3	O4	H5	H6	H7
C1		1.5265	1.7838	2.4436	1.1062	1.1062	2.2086
C2	1.5265		2.7696	1.2114	2.1525	2.1525	1.1244
Cl3	1.7838	2.7696		3.0180	2.3872	2.3872	3.7721
O4	2.4436	1.2114	3.0180		3.1387	3.1387	2.0439
H5	1.1062	2.1525	2.3872	3.1387		1.7875	2.5172
H6	1.1062	2.1525	2.3872	3.1387	1.7875		2.5172
H7	2.2086	1.1244	3.7721	2.0439	2.5172	2.5172

All results from a given calculation for CH₂ClCHO (chloroacetaldehyde)

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

States and conformations

Conformer 1 (C1 bisecting, trans)

Conformer 2 (CS eclipsed, cis)

	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	O4	125.989	C1	C2	H7	111.958
C2	C1	Cl3	113.356	C2	C1	H5	108.641
C2	C1	H6	108.641	Cl3	C1	H5	109.133
Cl3	C1	H6	109.133	O4	C2	H7	122.053
H5	C1	H6	107.790

All results from a given calculation for CH2ClCHO (chloroacetaldehyde)

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

States and conformations

Conformer 1 (C1 bisecting, trans)

Conformer 2 (CS eclipsed, cis)

All results from a given calculation for CH₂ClCHO (chloroacetaldehyde)