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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	-612.395942
Energy at 298.15K	-612.399218
HF Energy	-611.809875
Nuclear repulsion energy	142.632622

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3201	3030	0.75
2	A	3129	2961	8.46
3	A	3029	2867	52.07
4	A	1871	1771	105.39
5	A	1509	1429	10.77
6	A	1454	1376	7.40
7	A	1335	1263	21.56
8	A	1231	1165	2.38
9	A	1088	1029	31.90
10	A	1066	1009	0.86
11	A	855	809	28.22
12	A	739	699	7.01
13	A	473	447	10.34
14	A	288	272	12.08
15	A	42	39	18.03

Atom	x (Å)	y (Å)	z (Å)
C1	0.019	0.661	0.130
C2	1.164	-0.342	0.166
Cl3	-1.554	-0.161	-0.072
O4	2.280	-0.052	-0.192
H5	-0.010	1.216	1.073
H6	0.175	1.355	-0.698
H7	0.920	-1.328	0.611

	C1	C2	Cl3	O4	H5	H6	H7
C1		1.5220	1.7869	2.3921	1.0950	1.0914	2.2356
C2	1.5220		2.7347	1.2076	2.1517	2.1458	1.1092
Cl3	1.7869	2.7347		3.8381	2.3650	2.3832	2.8196
O4	2.3921	1.2076	3.8381		2.9074	2.5824	2.0310
H5	1.0950	2.1517	2.3650	2.9074		1.7857	2.7484
H6	1.0914	2.1458	2.3832	2.5824	1.7857		3.0770
H7	2.2356	1.1092	2.8196	2.0310	2.7484	3.0770

All results from a given calculation for CH₂ClCHO (chloroacetaldehyde)

using model chemistry: CCD/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	121.991	C1	C2	H7	115.449
C2	C1	Cl3	111.224	C2	C1	H5	109.528
C2	C1	H6	109.278	Cl3	C1	H5	107.877
Cl3	C1	H6	109.396	O4	C2	H7	122.412
H5	C1	H6	109.512

	hartrees
Energy at 0K	-612.394459
Energy at 298.15K	-612.397941
HF Energy	-611.807524
Nuclear repulsion energy	146.798115

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3108	2942	15.20
2	A'	2987	2827	81.60
3	A'	1886	1785	92.12
4	A'	1508	1427	17.71
5	A'	1451	1374	14.85
6	A'	1377	1303	17.72
7	A'	994	941	5.15
8	A'	806	763	6.45
9	A'	656	621	40.48
10	A'	225	213	2.88
11	A"	3161	2991	2.04
12	A"	1250	1183	2.54
13	A"	1075	1017	0.97
14	A"	730	691	1.81
15	A"	153	145	1.20

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.925	0.000
C2	1.365	0.265	0.000
Cl3	-1.342	-0.228	0.000
O4	1.573	-0.925	0.000
H5	-0.081	1.568	0.885
H6	-0.081	1.568	-0.885
H7	2.199	0.998	0.000

	C1	C2	Cl3	O4	H5	H6	H7
C1		1.5158	1.7695	2.4283	1.0961	1.0961	2.1999
C2	1.5158		2.7509	1.2079	2.1371	2.1371	1.1102
Cl3	1.7695	2.7509		2.9969	2.3659	2.3659	3.7467
O4	2.4283	1.2079	2.9969		3.1190	3.1190	2.0217
H5	1.0961	2.1371	2.3659	3.1190		1.7691	2.5105
H6	1.0961	2.1371	2.3659	3.1190	1.7691		2.5105
H7	2.1999	1.1102	3.7467	2.0217	2.5105	2.5105

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O4	125.758	C1	C2	H7	112.887
C2	C1	Cl3	113.495	C2	C1	H5	108.750
C2	C1	H6	108.750	Cl3	C1	H5	109.036
Cl3	C1	H6	109.036	O4	C2	H7	121.355
H5	C1	H6	107.608

All results from a given calculation for CH2ClCHO (chloroacetaldehyde)

using model chemistry: CCD/6-31G*

States and conformations

Conformer 1 (C1 bisecting, trans)

Conformer 2 (CS eclipsed, cis)

All results from a given calculation for CH₂ClCHO (chloroacetaldehyde)