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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	-609.278786
Energy at 298.15K	-609.282140
HF Energy	-608.870342
Nuclear repulsion energy	141.916167

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3249	3036	0.41
2	A	3174	2966	5.48
3	A	3078	2876	53.63
4	A	1784	1667	79.82
5	A	1564	1462	12.35
6	A	1492	1394	4.47
7	A	1358	1268	14.32
8	A	1265	1182	4.81
9	A	1082	1011	1.76
10	A	1045	976	37.63
11	A	841	786	11.37
12	A	735	687	21.95
13	A	463	433	10.76
14	A	303	283	9.95
15	A	74	69	13.94

Atom	x (Å)	y (Å)	z (Å)
C1	0.013	0.708	0.134
C2	1.163	-0.291	0.252
Cl3	-1.540	-0.184	-0.086
O4	2.264	-0.105	-0.253
H5	-0.074	1.297	1.047
H6	0.176	1.358	-0.720
H7	0.920	-1.182	0.840

	C1	C2	Cl3	O4	H5	H6	H7
C1		1.5271	1.8052	2.4240	1.0892	1.0857	2.2121
C2	1.5271		2.7262	1.2255	2.1639	2.1534	1.0955
Cl3	1.8052	2.7262		3.8088	2.3717	2.3931	2.8122
O4	2.4240	1.2255	3.8088		3.0202	2.5922	2.0400
H5	1.0892	2.1639	2.3717	3.0202		1.7848	2.6790
H6	1.0857	2.1534	2.3931	2.5922	1.7848		3.0728
H7	2.2121	1.0955	2.8122	2.0400	2.6790	3.0728

All results from a given calculation for CH₂ClCHO (chloroacetaldehyde)

using model chemistry: CISD/3-21G*

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	123.059	C1	C2	H7	114.004
C2	C1	Cl3	109.508	C2	C1	H5	110.480
C2	C1	H6	109.853	Cl3	C1	H5	107.458
Cl3	C1	H6	109.198	O4	C2	H7	122.931
H5	C1	H6	110.297

	hartrees
Energy at 0K	-609.278740
Energy at 298.15K	-609.282274
HF Energy	-608.869626
Nuclear repulsion energy	146.209373

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3157	2950	10.39
2	A'	3037	2838	76.03
3	A'	1802	1684	59.95
4	A'	1562	1459	24.52
5	A'	1487	1390	14.34
6	A'	1371	1281	18.31
7	A'	955	893	8.54
8	A'	789	737	4.27
9	A'	643	601	43.16
10	A'	230	215	2.92
11	A"	3206	2995	0.54
12	A"	1291	1206	2.35
13	A"	1096	1024	0.71
14	A"	771	721	4.15
15	A"	173	161	0.90

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.952	0.000
C2	1.366	0.274	0.000
Cl3	-1.335	-0.239	0.000
O4	1.563	-0.932	0.000
H5	-0.093	1.580	0.887
H6	-0.093	1.580	-0.887
H7	2.186	1.005	0.000

	C1	C2	Cl3	O4	H5	H6	H7
C1		1.5245	1.7896	2.4480	1.0902	1.0902	2.1868
C2	1.5245		2.7490	1.2223	2.1490	2.1490	1.0988
Cl3	1.7896	2.7490		2.9795	2.3744	2.3744	3.7346
O4	2.4480	1.2223	2.9795		3.1364	3.1364	2.0348
H5	1.0902	2.1490	2.3744	3.1364		1.7735	2.5123
H6	1.0902	2.1490	2.3744	3.1364	1.7735		2.5123
H7	2.1868	1.0988	3.7346	2.0348	2.5123	2.5123

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O4	125.693	C1	C2	H7	111.915
C2	C1	Cl3	111.841	C2	C1	H5	109.418
C2	C1	H6	109.418	Cl3	C1	H5	108.630
Cl3	C1	H6	108.630	O4	C2	H7	122.392
H5	C1	H6	108.849

All results from a given calculation for CH2ClCHO (chloroacetaldehyde)

using model chemistry: CISD/3-21G*

States and conformations

Conformer 1 (C1 bisecting, trans)

Conformer 2 (CS eclipsed, cis)

All results from a given calculation for CH₂ClCHO (chloroacetaldehyde)