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State	Conformation	minimum conformation	conformer description	state description
1	1	yes	C1 bisecting, trans	¹A
1	2	no	CS eclipsed, cis	¹A^'

	hartrees
Energy at 0K	-605.124829
Energy at 298.15K	-605.127994
HF Energy	-604.936098
Nuclear repulsion energy	138.731205

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3525	3133	0.13
2	A	3397	3020	0.13
3	A	3325	2956	22.94
4	A	1744	1550	19.57
5	A	1651	1468	1.27
6	A	1490	1324	10.05
7	A	1399	1243	20.82
8	A	1276	1135	7.17
9	A	1099	977	13.17
10	A	1016	903	1.66
11	A	932	828	14.49
12	A	784	697	5.01
13	A	461	409	5.23
14	A	285	254	5.66
15	A	73	65	5.77

Atom	x (Å)	y (Å)	z (Å)
C1	-0.008	0.749	0.111
C2	1.211	-0.215	0.352
Cl3	-1.555	-0.216	-0.090
O4	2.273	-0.171	-0.326
H5	-0.152	1.422	0.982
H6	0.144	1.356	-0.805
H7	1.044	-0.946	1.188

	C1	C2	Cl3	O4	H5	H6	H7
C1		1.5733	1.8347	2.4982	1.1097	1.1088	2.2671
C2	1.5733		2.8020	1.2608	2.2209	2.2240	1.1224
Cl3	1.8347	2.8020		3.8362	2.4087	2.4229	2.9871
O4	2.4982	1.2608	3.8362		3.1819	2.6632	2.0984
H5	1.1097	2.2209	2.4087	3.1819		1.8119	2.6601
H6	1.1088	2.2240	2.4229	2.6632	1.8119		3.1746
H7	2.2671	1.1224	2.9871	2.0984	2.6601	3.1746

All results from a given calculation for CH₂ClCHO (chloroacetaldehyde)

using model chemistry: MP2=FULL/STO-3G

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	123.266	C1	C2	H7	113.432
C2	C1	Cl3	110.374	C2	C1	H5	110.549
C2	C1	H6	110.842	Cl3	C1	H5	107.202
Cl3	C1	H6	108.263	O4	C2	H7	123.302
H5	C1	H6	109.513

	hartrees
Energy at 0K	-605.124302
Energy at 298.15K	-605.127513
HF Energy	-604.934755
Nuclear repulsion energy	142.586771

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3392	3015	0.53
2	A'	3302	2935	26.98
3	A'	1755	1560	27.56
4	A'	1655	1471	6.44
5	A'	1480	1316	32.08
6	A'	1423	1265	3.30
7	A'	1031	917	4.79
8	A'	841	747	7.94
9	A'	654	582	22.38
10	A'	194	173	0.62
11	A"	3510	3120	0.00
12	A"	1283	1140	0.11
13	A"	1044	928	0.23
14	A"	749	666	1.16
15	A"	121	108	0.10

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.978	0.000
C2	1.409	0.275	0.000
Cl3	-1.367	-0.237	0.000
O4	1.593	-0.969	0.000
H5	-0.106	1.617	0.901
H6	-0.106	1.617	-0.901
H7	2.248	1.023	0.000

	C1	C2	Cl3	O4	H5	H6	H7
C1		1.5748	1.8288	2.5163	1.1099	1.1099	2.2486
C2	1.5748		2.8226	1.2582	2.2160	2.2160	1.1240
Cl3	1.8288	2.8226		3.0491	2.4163	2.4163	3.8281
O4	2.5163	1.2582	3.0491		3.2237	3.2237	2.0976
H5	1.1099	2.2160	2.4163	3.2237		1.8025	2.5902
H6	1.1099	2.2160	2.4163	3.2237	1.8025		2.5902
H7	2.2486	1.1240	3.8281	2.0976	2.5902	2.5902

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O4	124.925	C1	C2	H7	111.764
C2	C1	Cl3	111.840	C2	C1	H5	110.048
C2	C1	H6	110.048	Cl3	C1	H5	108.117
Cl3	C1	H6	108.117	O4	C2	H7	123.311
H5	C1	H6	108.581

All results from a given calculation for CH2ClCHO (chloroacetaldehyde)

using model chemistry: MP2=FULL/STO-3G

States and conformations

Conformer 1 (C1 bisecting, trans)

Conformer 2 (CS eclipsed, cis)

All results from a given calculation for CH₂ClCHO (chloroacetaldehyde)