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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	-612.721983
Energy at 298.15K	-612.716313
HF Energy	-611.811686
Nuclear repulsion energy	143.612921

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3359	3165	1.10
2	A	3282	3092	12.51
3	A	3214	3029	54.26
4	A	2036	1918	211.86
5	A	1599	1507	10.45
6	A	1546	1457	14.63
7	A	1417	1335	37.16
8	A	1322	1245	3.34
9	A	1150	1083	3.81
10	A	1132	1067	32.65
11	A	879	828	44.35
12	A	774	729	17.76
13	A	495	466	14.65
14	A	305	288	15.52
15	A	47	44	24.06

Atom	x (Å)	y (Å)	z (Å)
C1	0.021	0.645	0.090
C2	1.152	-0.364	0.109
Cl3	-1.560	-0.151	-0.049
O4	2.302	-0.033	-0.125
H5	0.038	1.220	1.019
H6	0.160	1.328	-0.749
H7	0.876	-1.403	0.368

	C1	C2	Cl3	O4	H5	H6	H7
C1		1.5159	1.7756	2.3897	1.0929	1.0904	2.2365
C2	1.5159		2.7257	1.2190	2.1398	2.1406	1.1061
Cl3	1.7756	2.7257		3.8651	2.3611	2.3741	2.7706
O4	2.3897	1.2190	3.8651		2.8297	2.6135	2.0380
H5	1.0929	2.1398	2.3611	2.8297		1.7750	2.8297
H6	1.0904	2.1406	2.3741	2.6135	1.7750		3.0359
H7	2.2365	1.1061	2.7706	2.0380	2.8297	3.0359

All results from a given calculation for CH₂ClCHO (chloroacetaldehyde)

using model chemistry: G2

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	121.596	C1	C2	H7	115.985
C2	C1	Cl3	111.325	C2	C1	H5	109.512
C2	C1	H6	109.728	Cl3	C1	H5	107.585
Cl3	C1	H6	109.062	O4	C2	H7	122.041
H5	C1	H6	109.589

	hartrees
Energy at 0K	-612.720229
Energy at 298.15K	-612.724008
HF Energy	-611.809367
Nuclear repulsion energy	147.675027

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3259	3070	24.79
2	A'	3159	2976	87.20
3	A'	2053	1934	183.27
4	A'	1599	1507	19.08
5	A'	1543	1454	27.30
6	A'	1466	1382	20.42
7	A'	1034	974	4.90
8	A'	837	789	9.01
9	A'	682	643	64.96
10	A'	235	221	3.57
11	A"	3309	3118	3.34
12	A"	1342	1265	1.11
13	A"	1152	1086	2.35
14	A"	776	731	0.61
15	A"	160	151	2.46

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.926	0.000
C2	1.359	0.264	0.000
Cl3	-1.337	-0.223	0.000
O4	1.567	-0.935	0.000
H5	-0.077	1.568	0.883
H6	-0.077	1.568	-0.883
H7	2.192	0.997	0.000

	C1	C2	Cl3	O4	H5	H6	H7
C1		1.5120	1.7631	2.4325	1.0943	1.0943	2.1929
C2	1.5120		2.7397	1.2163	2.1313	2.1313	1.1094
Cl3	1.7631	2.7397		2.9893	2.3615	2.3615	3.7337
O4	2.4325	1.2163	2.9893		3.1215	3.1215	2.0304
H5	1.0943	2.1313	2.3615	3.1215		1.7660	2.5003
H6	1.0943	2.1313	2.3615	3.1215	1.7660		2.5003
H7	2.1929	1.1094	3.7337	2.0304	2.5003	2.5003

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O4	126.106	C1	C2	H7	112.429
C2	C1	Cl3	113.953	C2	C1	H5	108.872
C2	C1	H6	108.872	Cl3	C1	H5	108.577
Cl3	C1	H6	108.577	O4	C2	H7	121.465
H5	C1	H6	107.821

All results from a given calculation for CH2ClCHO (chloroacetaldehyde)

using model chemistry: G2

States and conformations

Conformer 1 (C1 bisecting, trans)

Conformer 2 (CS eclipsed, cis)

All results from a given calculation for CH₂ClCHO (chloroacetaldehyde)