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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	-612.401274
Energy at 298.15K	-612.404526
HF Energy	-611.809543
Nuclear repulsion energy	142.423381

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3194	3017	0.74
2	A	3125	2951	8.71
3	A	3023	2854	53.27
4	A	1844	1741	109.54
5	A	1505	1422	10.83
6	A	1447	1367	7.35
7	A	1329	1255	23.55
8	A	1227	1158	2.00
9	A	1082	1022	32.91
10	A	1062	1003	0.67
11	A	844	797	31.69
12	A	734	693	6.32
13	A	469	443	9.94
14	A	284	268	12.60
15	A	37	35	18.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.023	0.649	0.094
C2	1.158	-0.362	0.116
Cl3	-1.563	-0.153	-0.051
O4	2.300	-0.035	-0.132
H5	0.033	1.224	1.026
H6	0.162	1.333	-0.746
H7	0.887	-1.400	0.391

	C1	C2	Cl3	O4	H5	H6	H7
C1		1.5200	1.7836	2.3884	1.0948	1.0921	2.2431
C2	1.5200		2.7345	1.2136	2.1469	2.1467	1.1071
Cl3	1.7836	2.7345		3.8662	2.3675	2.3801	2.7848
O4	2.3884	1.2136	3.8662		2.8402	2.6120	2.0326
H5	1.0948	2.1469	2.3675	2.8402		1.7796	2.8315
H6	1.0921	2.1467	2.3801	2.6120	1.7796		3.0471
H7	2.2431	1.1071	2.7848	2.0326	2.8315	3.0471

All results from a given calculation for CH₂ClCHO (chloroacetaldehyde)

using model chemistry: CCSD/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	121.380	C1	C2	H7	116.379
C2	C1	Cl3	111.486	C2	C1	H5	109.308
C2	C1	H6	109.440	Cl3	C1	H5	108.282
Cl3	C1	H6	109.351	O4	C2	H7	122.228
H5	C1	H6	108.930

	hartrees
Energy at 0K	-612.399718
Energy at 298.15K	-612.403191
HF Energy	-611.807205
Nuclear repulsion energy	146.653572

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3102	2929	15.84
2	A'	2979	2813	84.78
3	A'	1862	1758	96.96
4	A'	1505	1421	17.82
5	A'	1446	1365	14.39
6	A'	1371	1295	18.22
7	A'	989	934	5.16
8	A'	801	756	6.86
9	A'	652	616	40.61
10	A'	224	211	2.87
11	A"	3153	2978	2.25
12	A"	1245	1176	2.48
13	A"	1071	1011	1.04
14	A"	728	688	1.69
15	A"	153	144	1.19

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.927	0.000
C2	1.365	0.266	0.000
Cl3	-1.343	-0.228	0.000
O4	1.575	-0.926	0.000
H5	-0.081	1.569	0.885
H6	-0.081	1.569	-0.885
H7	2.199	1.000	0.000

	C1	C2	Cl3	O4	H5	H6	H7
C1		1.5165	1.7711	2.4316	1.0962	1.0962	2.1998
C2	1.5165		2.7526	1.2107	2.1379	2.1379	1.1105
Cl3	1.7711	2.7526		2.9995	2.3674	2.3674	3.7482
O4	2.4316	1.2107	2.9995		3.1223	3.1223	2.0249
H5	1.0962	2.1379	2.3674	3.1223		1.7698	2.5104
H6	1.0962	2.1379	2.3674	3.1223	1.7698		2.5104
H7	2.1998	1.1105	3.7482	2.0249	2.5104	2.5104

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O4	125.783	C1	C2	H7	112.813
C2	C1	Cl3	113.474	C2	C1	H5	108.753
C2	C1	H6	108.753	Cl3	C1	H5	109.024
Cl3	C1	H6	109.024	O4	C2	H7	121.404
H5	C1	H6	107.653

All results from a given calculation for CH2ClCHO (chloroacetaldehyde)

using model chemistry: CCSD/6-31G*

States and conformations

Conformer 1 (C1 bisecting, trans)

Conformer 2 (CS eclipsed, cis)

All results from a given calculation for CH₂ClCHO (chloroacetaldehyde)