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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	-613.414061
Energy at 298.15K
HF Energy	-613.414061
Nuclear repulsion energy	143.637105

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)	Raman Act (Å⁴/u)	Dep P	Dep U
1	A	3172	3172	0.46	43.40	0.61	0.76
2	A	3095	3095	7.85	98.72	0.05	0.10
3	A	2974	2974	42.31	85.41	0.24	0.39
4	A	1882	1882	192.32	16.83	0.35	0.52
5	A	1455	1455	12.11	3.83	0.71	0.83
6	A	1413	1413	5.34	2.57	0.41	0.58
7	A	1272	1272	16.10	1.22	0.74	0.85
8	A	1203	1203	4.04	1.95	0.73	0.84
9	A	1058	1058	33.50	4.76	0.24	0.39
10	A	1036	1036	4.45	2.00	0.59	0.74
11	A	832	832	28.11	8.09	0.29	0.45
12	A	705	705	9.46	4.27	0.26	0.42
13	A	469	469	10.66	4.96	0.18	0.31
14	A	287	287	11.01	1.45	0.47	0.64
15	A	52	52	17.48	1.20	0.71	0.83

Atom	x (Å)	y (Å)	z (Å)
C1	0.019	0.667	0.126
C2	1.156	-0.332	0.178
Cl3	-1.538	-0.164	-0.072
O4	2.256	-0.059	-0.196
H5	-0.016	1.218	1.065
H6	0.169	1.356	-0.700
H7	0.903	-1.324	0.597

	C1	C2	Cl3	O4	H5	H6	H7
C1		1.5148	1.7763	2.3739	1.0893	1.0857	2.2290
C2	1.5148		2.7108	1.1936	2.1362	2.1439	1.1053
Cl3	1.7763	2.7108		3.7976	2.3495	2.3705	2.7847
O4	2.3739	1.1936	3.7976		2.8953	2.5718	2.0139
H5	1.0893	2.1362	2.3495	2.8953		1.7799	2.7430
H6	1.0857	2.1439	2.3705	2.5718	1.7799		3.0665
H7	2.2290	1.1053	2.7847	2.0139	2.7430	3.0665

All results from a given calculation for CH₂ClCHO (chloroacetaldehyde)

using model chemistry: M06-2X/6-311+G(3df,2p)

States and conformations

Conformer 1 (C1 bisecting, trans)

	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	122.000	C1	C2	H7	115.703
C2	C1	Cl3	110.660	C2	C1	H5	109.148
C2	C1	H6	109.967	Cl3	C1	H5	107.724
Cl3	C1	H6	109.468	O4	C2	H7	122.291
H5	C1	H6	109.839

Number	Element	Mulliken
1	C	-0.638
2	C	0.710
3	Cl	-0.134
4	O	-0.638
5	H	0.256
6	H	0.252
7	H	0.193

All results from a given calculation for CH2ClCHO (chloroacetaldehyde)

using model chemistry: M06-2X/6-311+G(3df,2p)

States and conformations

Conformer 1 (C1 bisecting, trans)

All results from a given calculation for CH₂ClCHO (chloroacetaldehyde)