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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	-612.392099
Energy at 298.15K	-612.395349
HF Energy	-611.809010
Nuclear repulsion energy	142.626893

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3225	3039	0.15
2	A	3150	2968	7.90
3	A	3036	2861	57.54
4	A	1791	1688	86.06
5	A	1511	1423	12.07
6	A	1445	1361	5.42
7	A	1333	1256	21.73
8	A	1231	1160	1.85
9	A	1084	1022	35.89
10	A	1066	1004	0.70
11	A	851	802	31.71
12	A	732	689	5.86
13	A	469	442	8.81
14	A	284	267	12.19
15	A	35	33	18.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.021	0.645	0.090
C2	1.152	-0.364	0.109
Cl3	-1.560	-0.151	-0.049
O4	2.302	-0.033	-0.125
H5	0.038	1.220	1.019
H6	0.160	1.328	-0.749
H7	0.876	-1.403	0.368

	C1	C2	Cl3	O4	H5	H6	H7
C1		1.5159	1.7756	2.3897	1.0929	1.0904	2.2365
C2	1.5159		2.7257	1.2190	2.1398	2.1406	1.1061
Cl3	1.7756	2.7257		3.8651	2.3611	2.3741	2.7706
O4	2.3897	1.2190	3.8651		2.8297	2.6135	2.0380
H5	1.0929	2.1398	2.3611	2.8297		1.7750	2.8297
H6	1.0904	2.1406	2.3741	2.6135	1.7750		3.0359
H7	2.2365	1.1061	2.7706	2.0380	2.8297	3.0359

All results from a given calculation for CH₂ClCHO (chloroacetaldehyde)

using model chemistry: MP2=FULL/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	121.415	C1	C2	H7	116.196
C2	C1	Cl3	111.563	C2	C1	H5	109.135
C2	C1	H6	109.347	Cl3	C1	H5	108.438
Cl3	C1	H6	109.533	O4	C2	H7	122.376
H5	C1	H6	108.776

	hartrees
Energy at 0K	-612.390843
Energy at 298.15K	-612.394330
HF Energy	-611.806653
Nuclear repulsion energy	146.956807

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3128	2947	14.16
2	A'	2994	2821	92.66
3	A'	1809	1704	78.36
4	A'	1508	1421	20.07
5	A'	1443	1360	12.00
6	A'	1370	1290	20.91
7	A'	991	934	5.24
8	A'	804	757	8.87
9	A'	658	620	37.62
10	A'	223	210	2.75
11	A"	3187	3003	0.78
12	A"	1249	1177	2.65
13	A"	1075	1012	1.24
14	A"	725	683	2.15
15	A"	161	151	0.78

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.926	0.000
C2	1.359	0.264	0.000
Cl3	-1.337	-0.223	0.000
O4	1.567	-0.935	0.000
H5	-0.077	1.568	0.883
H6	-0.077	1.568	-0.883
H7	2.192	0.997	0.000

	C1	C2	Cl3	O4	H5	H6	H7
C1		1.5120	1.7631	2.4325	1.0943	1.0943	2.1929
C2	1.5120		2.7397	1.2163	2.1313	2.1313	1.1094
Cl3	1.7631	2.7397		2.9893	2.3615	2.3615	3.7337
O4	2.4325	1.2163	2.9893		3.1215	3.1215	2.0304
H5	1.0943	2.1313	2.3615	3.1215		1.7660	2.5003
H6	1.0943	2.1313	2.3615	3.1215	1.7660		2.5003
H7	2.1929	1.1094	3.7337	2.0304	2.5003	2.5003

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O4	125.793	C1	C2	H7	112.647
C2	C1	Cl3	113.329	C2	C1	H5	108.658
C2	C1	H6	108.658	Cl3	C1	H5	109.227
Cl3	C1	H6	109.227	O4	C2	H7	121.560
H5	C1	H6	107.580

All results from a given calculation for CH2ClCHO (chloroacetaldehyde)

using model chemistry: MP2=FULL/6-31G*

States and conformations

Conformer 1 (C1 bisecting, trans)

Conformer 2 (CS eclipsed, cis)

All results from a given calculation for CH₂ClCHO (chloroacetaldehyde)