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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	-612.561504
Energy at 298.15K	-612.564833
HF Energy	-611.831683
Nuclear repulsion energy	143.352592

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3223	3052	0.17
2	A	3140	2974	6.39
3	A	3026	2866	44.92
4	A	1880	1781	120.09
5	A	1489	1410	8.44
6	A	1446	1369	6.45
7	A	1302	1233	16.85
8	A	1213	1149	5.22
9	A	1079	1022	26.53
10	A	1052	997	2.31
11	A	854	809	19.88
12	A	733	694	12.05
13	A	470	445	10.78
14	A	293	278	9.76
15	A	65	61	13.72

Atom	x (Å)	y (Å)	z (Å)
C1	0.013	0.688	0.140
C2	1.161	-0.303	0.234
Cl3	-1.529	-0.177	-0.085
O4	2.238	-0.087	-0.246
H5	-0.059	1.257	1.068
H6	0.174	1.364	-0.696
H7	0.935	-1.230	0.790

	C1	C2	Cl3	O4	H5	H6	H7
C1		1.5187	1.7828	2.3871	1.0910	1.0874	2.2250
C2	1.5187		2.7116	1.1991	2.1482	2.1490	1.1042
Cl3	1.7828	2.7116		3.7717	2.3555	2.3770	2.8194
O4	2.3871	1.1991	3.7717		2.9677	2.5630	2.0189
H5	1.0910	2.1482	2.3555	2.9677		1.7827	2.6926
H6	1.0874	2.1490	2.3770	2.5630	1.7827		3.0852
H7	2.2250	1.1042	2.8194	2.0189	2.6926	3.0852

All results from a given calculation for CH₂ClCHO (chloroacetaldehyde)

using model chemistry: CCD/6-31G(2df,p)

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	122.445	C1	C2	H7	115.148
C2	C1	Cl3	110.181	C2	C1	H5	109.717
C2	C1	H6	109.990	Cl3	C1	H5	107.656
Cl3	C1	H6	109.425	O4	C2	H7	122.402
H5	C1	H6	109.836

	hartrees
Energy at 0K	-612.560553
Energy at 298.15K	-612.564048
HF Energy	-611.829676
Nuclear repulsion energy	147.293284

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3125	2960	12.70
2	A'	2985	2827	73.44
3	A'	1896	1796	99.98
4	A'	1482	1404	18.11
5	A'	1442	1366	17.39
6	A'	1346	1275	14.48
7	A'	978	926	5.37
8	A'	799	757	6.76
9	A'	654	619	41.75
10	A'	219	208	2.94
11	A"	3181	3013	0.37
12	A"	1235	1170	1.50
13	A"	1060	1004	0.63
14	A"	715	677	1.30
15	A"	168	159	1.29

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.926	0.000
C2	1.363	0.263	0.000
Cl3	-1.337	-0.231	0.000
O4	1.566	-0.916	0.000
H5	-0.083	1.564	0.882
H6	-0.083	1.564	-0.882
H7	2.192	0.998	0.000

	C1	C2	Cl3	O4	H5	H6	H7
C1		1.5161	1.7685	2.4177	1.0918	1.0918	2.1935
C2	1.5161		2.7456	1.1963	2.1359	2.1359	1.1076
Cl3	1.7685	2.7456		2.9829	2.3611	2.3611	3.7374
O4	2.4177	1.1963	2.9829		3.1059	3.1059	2.0136
H5	1.0918	2.1359	2.3611	3.1059		1.7644	2.5049
H6	1.0918	2.1359	2.3611	3.1059	1.7644		2.5049
H7	2.1935	1.1076	3.7374	2.0136	2.5049	2.5049

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O4	125.682	C1	C2	H7	112.514
C2	C1	Cl3	113.195	C2	C1	H5	108.882
C2	C1	H6	108.882	Cl3	C1	H5	108.972
Cl3	C1	H6	108.972	O4	C2	H7	121.804
H5	C1	H6	107.800

All results from a given calculation for CH2ClCHO (chloroacetaldehyde)

using model chemistry: CCD/6-31G(2df,p)

States and conformations

Conformer 1 (C1 bisecting, trans)

Conformer 2 (CS eclipsed, cis)

All results from a given calculation for CH₂ClCHO (chloroacetaldehyde)