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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	-612.091448
Energy at 298.15K	-612.094661
HF Energy	-611.711535
Nuclear repulsion energy	138.541345

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3177	3061	1.06
2	A	3094	2982	4.57
3	A	3020	2910	48.75
4	A	1667	1606	72.63
5	A	1505	1451	10.03
6	A	1430	1378	5.63
7	A	1299	1252	20.73
8	A	1196	1153	6.51
9	A	1060	1022	25.52
10	A	1019	982	1.62
11	A	808	779	8.72
12	A	681	656	26.67
13	A	441	425	12.45
14	A	277	267	11.17
15	A	56	54	18.13

Atom	x (Å)	y (Å)	z (Å)
C1	0.065	0.709	0.140
C2	1.185	-0.317	0.236
Cl3	-1.599	-0.175	-0.083
O4	2.319	-0.098	-0.244
H5	-0.029	1.295	1.063
H6	0.207	1.363	-0.727
H7	0.953	-1.254	0.773

	C1	C2	Cl3	O4	H5	H6	H7
C1		1.5222	1.8969	2.4246	1.0976	1.0948	2.2458
C2	1.5222		2.8057	1.2502	2.1810	2.1691	1.1046
Cl3	1.8969	2.8057		3.9215	2.4362	2.4576	2.8997
O4	2.4246	1.2502	3.9215		3.0269	2.6127	2.0579
H5	1.0976	2.1810	2.4362	3.0269		1.8071	2.7468
H6	1.0948	2.1691	2.4576	2.6127	1.8071		3.1069
H7	2.2458	1.1046	2.8997	2.0579	2.7468	3.1069

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	121.676	C1	C2	H7	116.606
C2	C1	Cl3	109.805	C2	C1	H5	111.690
C2	C1	H6	110.904	Cl3	C1	H5	105.781
Cl3	C1	H6	107.412	O4	C2	H7	121.702
H5	C1	H6	111.029

	hartrees
Energy at 0K	-612.089282
Energy at 298.15K	-612.092639
HF Energy	-611.708334
Nuclear repulsion energy	142.506294

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3075	2963	10.06
2	A'	2963	2855	72.02
3	A'	1687	1625	62.98
4	A'	1505	1450	23.33
5	A'	1429	1377	13.51
6	A'	1320	1272	15.08
7	A'	965	930	5.95
8	A'	748	721	3.74
9	A'	576	555	38.64
10	A'	217	209	2.23
11	A"	3136	3022	1.95
12	A"	1212	1168	2.85
13	A"	1034	996	0.89
14	A"	735	709	3.26
15	A"	130	125	1.44

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.971	0.000
C2	1.388	0.348	0.000
Cl3	-1.377	-0.307	0.000
O4	1.645	-0.872	0.000
H5	-0.141	1.589	0.897
H6	-0.141	1.589	-0.897
H7	2.202	1.101	0.000

	C1	C2	Cl3	O4	H5	H6	H7
C1		1.5216	1.8786	2.4702	1.0987	1.0987	2.2059
C2	1.5216		2.8417	1.2462	2.1646	2.1646	1.1093
Cl3	1.8786	2.8417		3.0745	2.4348	2.4348	3.8462
O4	2.4702	1.2462	3.0745		3.1707	3.1707	2.0503
H5	1.0987	2.1646	2.4348	3.1707		1.7941	2.5561
H6	1.0987	2.1646	2.4348	3.1707	1.7941		2.5561
H7	2.2059	1.1093	3.8462	2.0503	2.5561	2.5561

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O4	126.074	C1	C2	H7	113.019
C2	C1	Cl3	112.966	C2	C1	H5	110.353
C2	C1	H6	110.353	Cl3	C1	H5	106.782
Cl3	C1	H6	106.782	O4	C2	H7	120.907
H5	C1	H6	109.456

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)