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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	-612.675332
Energy at 298.15K	-612.678673
HF Energy	-611.907166
Nuclear repulsion energy	143.491821

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3195	2983	0.59
2	A	3115	2908	8.12
3	A	3007	2808	49.28
4	A	1867	1743	133.20
5	A	1482	1384	8.82
6	A	1439	1343	5.39
7	A	1297	1211	17.35
8	A	1215	1135	5.82
9	A	1081	1010	27.47
10	A	1050	980	1.95
11	A	850	794	18.85
12	A	732	683	12.42
13	A	473	441	11.08
14	A	292	272	10.17
15	A	66	62	14.69

Atom	x (Å)	y (Å)	z (Å)
C1	0.016	0.684	0.139
C2	1.158	-0.305	0.228
Cl3	-1.530	-0.175	-0.083
O4	2.239	-0.084	-0.241
H5	-0.050	1.248	1.067
H6	0.175	1.361	-0.693
H7	0.934	-1.239	0.768

	C1	C2	Cl3	O4	H5	H6	H7
C1		1.5136	1.7826	2.3827	1.0881	1.0843	2.2217
C2	1.5136		2.7090	1.1991	2.1388	2.1430	1.1013
Cl3	1.7826	2.7090		3.7735	2.3537	2.3745	2.8156
O4	2.3827	1.1991	3.7735		2.9538	2.5605	2.0134
H5	1.0881	2.1388	2.3537	2.9538		1.7781	2.6908
H6	1.0843	2.1430	2.3745	2.5605	1.7781		3.0775
H7	2.2217	1.1013	2.8156	2.0134	2.6908	3.0775

All results from a given calculation for CH₂ClCHO (chloroacetaldehyde)

using model chemistry: CCD/cc-pVTZ

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	122.470	C1	C2	H7	115.440
C2	C1	Cl3	110.282	C2	C1	H5	109.501
C2	C1	H6	110.061	Cl3	C1	H5	107.678
Cl3	C1	H6	109.414	O4	C2	H7	122.083
H5	C1	H6	109.868

	hartrees
Energy at 0K	-612.673520
Energy at 298.15K	-612.677009
HF Energy	-611.904513
Nuclear repulsion energy	147.284533

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3098	2893	17.78
2	A'	2961	2765	82.74
3	A'	1884	1759	116.36
4	A'	1471	1373	20.29
5	A'	1437	1342	16.03
6	A'	1339	1250	13.72
7	A'	978	913	5.80
8	A'	795	742	6.33
9	A'	651	608	43.05
10	A'	216	202	3.00
11	A"	3149	2940	1.18
12	A"	1235	1153	1.91
13	A"	1056	986	0.21
14	A"	713	666	1.21
15	A"	164	153	1.60

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.920	0.000
C2	1.362	0.265	0.000
Cl3	-1.342	-0.231	0.000
O4	1.576	-0.912	0.000
H5	-0.080	1.556	0.880
H6	-0.080	1.556	-0.880
H7	2.187	1.001	0.000

	C1	C2	Cl3	O4	H5	H6	H7
C1		1.5117	1.7676	2.4163	1.0891	1.0891	2.1884
C2	1.5117		2.7493	1.1959	2.1267	2.1267	1.1051
Cl3	1.7676	2.7493		2.9962	2.3584	2.3584	3.7374
O4	2.4163	1.1959	2.9962		3.0998	3.0998	2.0078
H5	1.0891	2.1267	2.3584	3.0998		1.7599	2.4941
H6	1.0891	2.1267	2.3584	3.0998	1.7599		2.4941
H7	2.1884	1.1051	3.7374	2.0078	2.4941	2.4941

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O4	125.963	C1	C2	H7	112.572
C2	C1	Cl3	113.709	C2	C1	H5	108.619
C2	C1	H6	108.619	Cl3	C1	H5	108.968
Cl3	C1	H6	108.968	O4	C2	H7	121.465
H5	C1	H6	107.798

All results from a given calculation for CH2ClCHO (chloroacetaldehyde)

using model chemistry: CCD/cc-pVTZ

States and conformations

Conformer 1 (C1 bisecting, trans)

Conformer 2 (CS eclipsed, cis)

All results from a given calculation for CH₂ClCHO (chloroacetaldehyde)