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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	-609.095072
Energy at 298.15K	-609.098409
HF Energy	-608.764787
Nuclear repulsion energy	140.032487

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3281	3056	0.22
2	A	3197	2979	3.05
3	A	3085	2874	53.07
4	A	1781	1659	67.11
5	A	1551	1445	12.81
6	A	1494	1392	4.35
7	A	1323	1232	16.01
8	A	1233	1148	7.78
9	A	1063	990	19.41
10	A	1039	968	16.44
11	A	843	785	5.30
12	A	687	640	27.23
13	A	459	428	12.57
14	A	298	278	8.52
15	A	82	76	12.33

Atom	x (Å)	y (Å)	z (Å)
C1	0.056	0.770	0.102
C2	1.184	-0.223	0.325
Cl3	-1.555	-0.209	-0.083
O4	2.239	-0.189	-0.299
H5	-0.094	1.418	0.961
H6	0.205	1.332	-0.813
H7	0.976	-0.970	1.098

	C1	C2	Cl3	O4	H5	H6	H7
C1		1.5191	1.8943	2.4176	1.0870	1.0843	2.2056
C2	1.5191		2.7695	1.2262	2.1757	2.1616	1.0951
Cl3	1.8943	2.7695		3.8003	2.4233	2.4503	2.8949
O4	2.4176	1.2262	3.8003		3.1012	2.5914	2.0394
H5	1.0870	2.1757	2.4233	3.1012		1.8013	2.6207
H6	1.0843	2.1616	2.4503	2.5914	1.8013		3.0898
H7	2.2056	1.0951	2.8949	2.0394	2.6207	3.0898

All results from a given calculation for CH₂ClCHO (chloroacetaldehyde)

using model chemistry: CID/3-21G

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	123.081	C1	C2	H7	114.083
C2	C1	Cl3	107.959	C2	C1	H5	112.139
C2	C1	H6	111.167	Cl3	C1	H5	105.528
Cl3	C1	H6	107.574	O4	C2	H7	122.834
H5	C1	H6	112.120

	hartrees
Energy at 0K	-609.094366
Energy at 298.15K	-609.097835
HF Energy	-608.763231
Nuclear repulsion energy	144.077805

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3177	2960	5.96
2	A'	3033	2826	67.33
3	A'	1799	1676	53.59
4	A'	1549	1443	26.29
5	A'	1483	1382	17.37
6	A'	1342	1250	16.00
7	A'	951	886	7.57
8	A'	771	718	3.84
9	A'	606	564	40.67
10	A'	225	210	2.10
11	A"	3236	3015	0.13
12	A"	1267	1180	2.08
13	A"	1064	991	0.49
14	A"	756	704	4.84
15	A"	158	147	0.83

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.983	0.000
C2	1.375	0.338	0.000
Cl3	-1.353	-0.312	0.000
O4	1.608	-0.862	0.000
H5	-0.141	1.590	0.892
H6	-0.141	1.590	-0.892
H7	2.177	1.090	0.000

	C1	C2	Cl3	O4	H5	H6	H7
C1		1.5182	1.8724	2.4469	1.0886	1.0886	2.1796
C2	1.5182		2.8041	1.2226	2.1587	2.1587	1.0993
Cl3	1.8724	2.8041		3.0115	2.4254	2.4254	3.7980
O4	2.4469	1.2226	3.0115		3.1410	3.1410	2.0330
H5	1.0886	2.1587	2.4254	3.1410		1.7844	2.5334
H6	1.0886	2.1587	2.4254	3.1410	1.7844		2.5334
H7	2.1796	1.0993	3.7980	2.0330	2.5334	2.5334

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O4	126.103	C1	C2	H7	111.751
C2	C1	Cl3	111.158	C2	C1	H5	110.731
C2	C1	H6	110.731	Cl3	C1	H5	106.999
Cl3	C1	H6	106.999	O4	C2	H7	122.146
H5	C1	H6	110.090

All results from a given calculation for CH2ClCHO (chloroacetaldehyde)

using model chemistry: CID/3-21G

States and conformations

Conformer 1 (C1 bisecting, trans)

Conformer 2 (CS eclipsed, cis)

All results from a given calculation for CH₂ClCHO (chloroacetaldehyde)