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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	-612.420661
Energy at 298.15K	-612.423864
HF Energy	-611.808665
Nuclear repulsion energy	142.028691

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A	3171	3042
2	A	3102	2976
3	A	2985	2863
4	A	1795	1722
5	A	1494	1433
6	A	1430	1372
7	A	1313	1260
8	A	1211	1162
9	A	1067	1023
10	A	1046	1003
11	A	827	793
12	A	722	692
13	A	462	443
14	A	279	267
15	A	28	27

Atom	x (Å)	y (Å)	z (Å)
C1	0.024	0.651	0.091
C2	1.159	-0.365	0.111
Cl3	-1.568	-0.153	-0.049
O4	2.309	-0.035	-0.127
H5	0.037	1.229	1.022
H6	0.161	1.333	-0.754
H7	0.883	-1.407	0.374

	C1	C2	Cl3	O4	H5	H6	H7
C1		1.5232	1.7884	2.3953	1.0966	1.0940	2.2476
C2	1.5232		2.7397	1.2193	2.1517	2.1511	1.1099
Cl3	1.7884	2.7397		3.8788	2.3732	2.3855	2.7849
O4	2.3953	1.2193	3.8788		2.8424	2.6227	2.0413
H5	1.0966	2.1517	2.3732	2.8424		1.7833	2.8429
H6	1.0940	2.1511	2.3855	2.6227	1.7833		3.0498
H7	2.2476	1.1099	2.7849	2.0413	2.8429	3.0498

All results from a given calculation for CH₂ClCHO (chloroacetaldehyde)

using model chemistry: QCISD(T)/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	121.313	C1	C2	H7	116.324
C2	C1	Cl3	111.389	C2	C1	H5	109.349
C2	C1	H6	109.451	Cl3	C1	H5	108.289
Cl3	C1	H6	109.330	O4	C2	H7	122.349
H5	C1	H6	108.993

	hartrees
Energy at 0K	-612.419167
Energy at 298.15K	-612.422604
HF Energy	-611.806311
Nuclear repulsion energy	146.299800

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A'	3078	2953
2	A'	2942	2823
3	A'	1814	1740
4	A'	1493	1432
5	A'	1428	1370
6	A'	1353	1298
7	A'	974	934
8	A'	788	756
9	A'	643	617
10	A'	220	211
11	A"	3130	3003
12	A"	1229	1179
13	A"	1056	1013
14	A"	717	688
15	A"	148	142

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.931	0.000
C2	1.367	0.268	0.000
Cl3	-1.344	-0.229	0.000
O4	1.576	-0.931	0.000
H5	-0.081	1.573	0.887
H6	-0.081	1.573	-0.887
H7	2.202	1.003	0.000

	C1	C2	Cl3	O4	H5	H6	H7
C1		1.5194	1.7753	2.4391	1.0982	1.0982	2.2037
C2	1.5194		2.7566	1.2164	2.1419	2.1419	1.1131
Cl3	1.7753	2.7566		3.0038	2.3730	2.3730	3.7548
O4	2.4391	1.2164	3.0038		3.1309	3.1309	2.0330
H5	1.0982	2.1419	2.3730	3.1309		1.7733	2.5148
H6	1.0982	2.1419	2.3730	3.1309	1.7733		2.5148
H7	2.2037	1.1131	3.7548	2.0330	2.5148	2.5148

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O4	125.768	C1	C2	H7	112.754
C2	C1	Cl3	113.354	C2	C1	H5	108.760
C2	C1	H6	108.760	Cl3	C1	H5	109.067
Cl3	C1	H6	109.067	O4	C2	H7	121.477
H5	C1	H6	107.681

All results from a given calculation for CH2ClCHO (chloroacetaldehyde)

using model chemistry: QCISD(T)/6-31G*

States and conformations

Conformer 1 (C1 bisecting, trans)

Conformer 2 (CS eclipsed, cis)

All results from a given calculation for CH₂ClCHO (chloroacetaldehyde)