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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	-612.427356
Energy at 298.15K	-612.430619
HF Energy	-611.814545
Nuclear repulsion energy	142.473806

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3233	3044	1.37
2	A	3158	2973	9.50
3	A	3047	2868	60.19
4	A	1829	1722	112.10
5	A	1509	1421	8.77
6	A	1451	1366	7.49
7	A	1329	1251	27.21
8	A	1229	1157	2.37
9	A	1079	1016	31.97
10	A	1063	1001	0.70
11	A	841	792	29.99
12	A	730	687	6.83
13	A	466	439	9.64
14	A	283	267	12.24
15	A	40	38	17.64

Atom	x (Å)	y (Å)	z (Å)
C1	0.022	0.651	0.102
C2	1.159	-0.358	0.128
Cl3	-1.562	-0.154	-0.056
O4	2.298	-0.038	-0.146
H5	0.025	1.217	1.033
H6	0.164	1.334	-0.730
H7	0.890	-1.383	0.433

	C1	C2	Cl3	O4	H5	H6	H7
C1		1.5201	1.7835	2.3910	1.0894	1.0866	2.2358
C2	1.5201		2.7344	1.2151	2.1414	2.1424	1.1023
Cl3	1.7835	2.7344		3.8629	2.3630	2.3765	2.7859
O4	2.3910	1.2151	3.8629		2.8516	2.6033	2.0316
H5	1.0894	2.1414	2.3630	2.8516		1.7727	2.8052
H6	1.0866	2.1424	2.3765	2.6033	1.7727		3.0433
H7	2.2358	1.1023	2.7859	2.0316	2.8052	3.0433

All results from a given calculation for CH₂ClCHO (chloroacetaldehyde)

using model chemistry: QCISD/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	121.494	C1	C2	H7	116.069
C2	C1	Cl3	111.481	C2	C1	H5	109.177
C2	C1	H6	109.419	Cl3	C1	H5	108.237
Cl3	C1	H6	109.382	O4	C2	H7	122.420
H5	C1	H6	109.105

	hartrees
Energy at 0K	-612.425902
Energy at 298.15K	-612.429375
HF Energy	-611.812234
Nuclear repulsion energy	146.657290

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3135	2952	17.71
2	A'	3004	2828	94.62
3	A'	1847	1739	102.84
4	A'	1507	1419	15.86
5	A'	1448	1364	15.37
6	A'	1369	1289	19.05
7	A'	984	926	5.47
8	A'	796	749	7.43
9	A'	650	612	40.32
10	A'	222	209	2.91
11	A"	3192	3005	3.32
12	A"	1245	1172	2.18
13	A"	1071	1008	1.14
14	A"	724	682	0.94
15	A"	152	143	1.21

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.926	0.000
C2	1.366	0.265	0.000
Cl3	-1.344	-0.227	0.000
O4	1.577	-0.928	0.000
H5	-0.077	1.564	0.881
H6	-0.077	1.564	-0.881
H7	2.191	1.001	0.000

	C1	C2	Cl3	O4	H5	H6	H7
C1		1.5171	1.7705	2.4340	1.0907	1.0907	2.1925
C2	1.5171		2.7540	1.2121	2.1320	2.1320	1.1055
Cl3	1.7705	2.7540		3.0038	2.3640	2.3640	3.7422
O4	2.4340	1.2121	3.0038		3.1184	3.1184	2.0246
H5	1.0907	2.1320	2.3640	3.1184		1.7622	2.4978
H6	1.0907	2.1320	2.3640	3.1184	1.7622		2.4978
H7	2.1925	1.1055	3.7422	2.0246	2.4978	2.4978

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O4	125.836	C1	C2	H7	112.488
C2	C1	Cl3	113.570	C2	C1	H5	108.569
C2	C1	H6	108.569	Cl3	C1	H5	109.105
Cl3	C1	H6	109.105	O4	C2	H7	121.677
H5	C1	H6	107.765

All results from a given calculation for CH2ClCHO (chloroacetaldehyde)

using model chemistry: QCISD/6-31G**

States and conformations

Conformer 1 (C1 bisecting, trans)

Conformer 2 (CS eclipsed, cis)

All results from a given calculation for CH₂ClCHO (chloroacetaldehyde)