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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	-612.391459
Energy at 298.15K	-612.394750
HF Energy	-611.810242
Nuclear repulsion energy	142.807542

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3229	3030	0.45
2	A	3154	2961	7.78
3	A	3055	2867	50.17
4	A	1891	1775	116.92
5	A	1516	1422	11.28
6	A	1462	1372	7.76
7	A	1338	1256	21.44
8	A	1235	1159	2.62
9	A	1093	1026	32.10
10	A	1070	1005	1.06
11	A	856	803	28.40
12	A	741	696	7.93
13	A	475	446	10.86
14	A	289	271	12.24
15	A	46	43	18.13

Atom	x (Å)	y (Å)	z (Å)
C1	0.022	0.655	0.115
C2	1.158	-0.351	0.148
Cl3	-1.554	-0.157	-0.063
O4	2.283	-0.044	-0.167
H5	0.010	1.220	1.050
H6	0.172	1.343	-0.717
H7	0.902	-1.366	0.501

	C1	C2	Cl3	O4	H5	H6	H7
C1		1.5175	1.7818	2.3832	1.0929	1.0897	2.2379
C2	1.5175		2.7272	1.2081	2.1440	2.1425	1.1049
Cl3	1.7818	2.7272		3.8402	2.3628	2.3784	2.7952
O4	2.3832	1.2081	3.8402		2.8712	2.5851	2.0252
H5	1.0929	2.1440	2.3628	2.8712		1.7783	2.7902
H6	1.0897	2.1425	2.3784	2.5851	1.7783		3.0588
H7	2.2379	1.1049	2.7952	2.0252	2.7902	3.0588

All results from a given calculation for CH₂ClCHO (chloroacetaldehyde)

using model chemistry: MP3/6-31G*

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	121.535	C1	C2	H7	116.284
C2	C1	Cl3	111.253	C2	C1	H5	109.363
C2	C1	H6	109.430	Cl3	C1	H5	108.158
Cl3	C1	H6	109.472	O4	C2	H7	122.165
H5	C1	H6	109.129

	hartrees
Energy at 0K	-612.389887
Energy at 298.15K	-612.393377
HF Energy	-611.807897
Nuclear repulsion energy	146.973143

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3134	2941	14.22
2	A'	3014	2829	78.18
3	A'	1907	1790	101.64
4	A'	1514	1421	18.81
5	A'	1460	1371	15.64
6	A'	1381	1296	18.20
7	A'	997	936	5.13
8	A'	809	760	6.54
9	A'	659	618	41.90
10	A'	225	212	2.96
11	A"	3186	2990	1.46
12	A"	1254	1177	2.63
13	A"	1080	1013	1.01
14	A"	732	687	1.99
15	A"	154	145	1.22

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.925	0.000
C2	1.364	0.266	0.000
Cl3	-1.340	-0.230	0.000
O4	1.571	-0.921	0.000
H5	-0.081	1.565	0.883
H6	-0.081	1.565	-0.883
H7	2.196	0.998	0.000

	C1	C2	Cl3	O4	H5	H6	H7
C1		1.5142	1.7691	2.4240	1.0940	1.0940	2.1972
C2	1.5142		2.7490	1.2053	2.1340	2.1340	1.1080
Cl3	1.7691	2.7490		2.9924	2.3641	2.3641	3.7433
O4	2.4240	1.2053	2.9924		3.1131	3.1131	2.0177
H5	1.0940	2.1340	2.3641	3.1131		1.7663	2.5073
H6	1.0940	2.1340	2.3641	3.1131	1.7663		2.5073
H7	2.1972	1.1080	3.7433	2.0177	2.5073	2.5073

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O4	125.696	C1	C2	H7	112.928
C2	C1	Cl3	113.481	C2	C1	H5	108.734
C2	C1	H6	108.734	Cl3	C1	H5	109.039
Cl3	C1	H6	109.039	O4	C2	H7	121.377
H5	C1	H6	107.655

All results from a given calculation for CH2ClCHO (chloroacetaldehyde)

using model chemistry: MP3/6-31G*

States and conformations

Conformer 1 (C1 bisecting, trans)

Conformer 2 (CS eclipsed, cis)

All results from a given calculation for CH₂ClCHO (chloroacetaldehyde)