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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	-612.523825
Energy at 298.15K	-612.527165
HF Energy	-611.875278
Nuclear repulsion energy	142.879435

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3189	3042	2.21
2	A	3108	2965	10.92
3	A	2985	2848	68.55
4	A	1826	1742	132.45
5	A	1478	1410	6.79
6	A	1440	1374	9.21
7	A	1320	1259	25.05
8	A	1218	1162	6.69
9	A	1074	1025	29.28
10	A	1057	1008	1.46
11	A	848	809	19.12
12	A	729	696	14.29
13	A	469	447	10.91
14	A	296	282	9.04
15	A	67	63	13.50

Atom	x (Å)	y (Å)	z (Å)
C1	0.012	0.684	0.143
C2	1.165	-0.306	0.234
Cl3	-1.536	-0.175	-0.086
O4	2.247	-0.083	-0.248
H5	-0.051	1.247	1.079
H6	0.179	1.363	-0.692
H7	0.947	-1.237	0.793

	C1	C2	Cl3	O4	H5	H6	H7
C1		1.5230	1.7850	2.3959	1.0937	1.0898	2.2332
C2	1.5230		2.7237	1.2052	2.1459	2.1484	1.1082
Cl3	1.7850	2.7237		3.7884	2.3632	2.3827	2.8400
O4	2.3959	1.2052	3.7884		2.9683	2.5624	2.0270
H5	1.0937	2.1459	2.3632	2.9683		1.7899	2.6919
H6	1.0898	2.1484	2.3827	2.5624	1.7899		3.0915
H7	2.2332	1.1082	2.8400	2.0270	2.6919	3.0915

All results from a given calculation for CH₂ClCHO (chloroacetaldehyde)

using model chemistry: QCISD/6-311G**

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	122.425	C1	C2	H7	115.245
C2	C1	Cl3	110.600	C2	C1	H5	109.089
C2	C1	H6	109.510	Cl3	C1	H5	107.937
Cl3	C1	H6	109.571	O4	C2	H7	122.317
H5	C1	H6	110.115

	hartrees
Energy at 0K	-612.522232
Energy at 298.15K	-612.525705
HF Energy	-611.872951
Nuclear repulsion energy	146.618619

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3091	2949	20.44
2	A'	2939	2804	105.42
3	A'	1845	1760	123.46
4	A'	1470	1402	16.52
5	A'	1428	1362	15.30
6	A'	1355	1293	24.19
7	A'	972	927	4.85
8	A'	790	754	8.09
9	A'	649	619	42.66
10	A'	220	209	2.75
11	A"	3144	2999	3.71
12	A"	1233	1177	4.24
13	A"	1063	1014	1.11
14	A"	711	678	0.94
15	A"	156	148	1.31

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.923	0.000
C2	1.370	0.258	0.000
Cl3	-1.349	-0.224	0.000
O4	1.583	-0.925	0.000
H5	-0.071	1.561	0.886
H6	-0.071	1.561	-0.886
H7	2.196	1.002	0.000

	C1	C2	Cl3	O4	H5	H6	H7
C1		1.5224	1.7704	2.4326	1.0946	1.0946	2.1974
C2	1.5224		2.7608	1.2016	2.1353	2.1353	1.1120
Cl3	1.7704	2.7608		3.0141	2.3673	2.3673	3.7508
O4	2.4326	1.2016	3.0141		3.1144	3.1144	2.0219
H5	1.0946	2.1353	2.3673	3.1144		1.7727	2.4976
H6	1.0946	2.1353	2.3673	3.1144	1.7727		2.4976
H7	2.1974	1.1120	3.7508	2.0219	2.4976	2.4976

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O4	126.110	C1	C2	H7	112.108
C2	C1	Cl3	113.740	C2	C1	H5	108.252
C2	C1	H6	108.252	Cl3	C1	H5	109.153
Cl3	C1	H6	109.153	O4	C2	H7	121.782
H5	C1	H6	108.146

All results from a given calculation for CH2ClCHO (chloroacetaldehyde)

using model chemistry: QCISD/6-311G**

States and conformations

Conformer 1 (C1 bisecting, trans)

Conformer 2 (CS eclipsed, cis)

All results from a given calculation for CH₂ClCHO (chloroacetaldehyde)