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State	Conformation	minimum conformation	conformer description	state description
1	1	yes	C1	¹A
1	2	no	C1	¹A

	hartrees
Energy at 0K	-1071.307039
Energy at 298.15K	-1071.309690
HF Energy	-1070.700820
Nuclear repulsion energy	264.715509

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3309	3057	1.11
2	A'	3154	2913	35.64
3	A'	1955	1806	154.36
4	A'	1487	1374	5.59
5	A'	1312	1212	9.37
6	A'	1147	1060	22.92
7	A'	850	785	27.83
8	A'	466	431	5.46
9	A'	348	322	27.36
10	A'	275	254	2.23
11	A"	1352	1249	31.63
12	A"	1088	1005	21.42
13	A"	822	759	105.10
14	A"	299	276	2.75
15	A"	78	72	10.39

Atom	x (Å)	y (Å)	z (Å)
C1	0.378	-0.018	0.000
C2	-0.171	1.397	0.000
H3	1.459	0.008	0.000
Cl4	-0.171	-0.840	1.465
Cl5	-0.171	-0.840	-1.465
O6	0.549	2.352	0.000
H7	-1.266	1.468	0.000

	C1	C2	H3	Cl4	Cl5	O6	H7
C1		1.5180	1.0812	1.7674	1.7674	2.3767	2.2159
C2	1.5180		2.1413	2.6742	2.6742	1.1961	1.0969
H3	1.0812	2.1413		2.3502	2.3502	2.5146	3.0909
Cl4	1.7674	2.6742	2.3502		2.9303	3.5856	2.9447
Cl5	1.7674	2.6742	2.3502	2.9303		3.5856	2.9447
O6	2.3767	1.1961	2.5146	3.5856	3.5856		2.0185
H7	2.2159	1.0969	3.0909	2.9447	2.9447	2.0185

All results from a given calculation for CHCl₂CHO (dichloroacetaldehyde)

using model chemistry: CID/6-31G*

States and conformations

Conformer 1 (C1)

Conformer 2 (C1)

	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	O6	121.804	C1	C2	H7	114.905
C2	C1	H3	109.798	C2	C1	Cl4	108.735
C2	C1	Cl5	108.735	H3	C1	Cl4	108.783
H3	C1	Cl5	108.783	Cl4	C1	Cl5	111.991
O6	C2	H7	123.291

	hartrees
Energy at 0K	-1071.304623
Energy at 298.15K
HF Energy	-1070.698108
Nuclear repulsion energy	267.381198

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3255	3006	4.61
2	A	3138	2899	42.67
3	A	1964	1814	130.40
4	A	1486	1373	17.20
5	A	1371	1266	12.71
6	A	1336	1234	16.22
7	A	1112	1027	11.47
8	A	1009	932	7.66
9	A	900	832	78.47
10	A	697	644	37.37
11	A	649	599	29.08
12	A	372	344	0.81
13	A	295	273	3.82
14	A	236	218	3.59
15	A	83	77	13.23

Atom	x (Å)	y (Å)	z (Å)
C1	0.100	-0.037	0.504
C2	-0.739	-1.265	0.167
H3	0.210	0.027	1.581
Cl4	1.728	-0.288	-0.160
Cl5	-0.635	1.451	-0.057
O6	-1.840	-1.223	-0.291
H7	-0.233	-2.210	0.406

	C1	C2	H3	Cl4	Cl5	O6	H7
C1		1.5253	1.0852	1.7752	1.7519	2.4089	2.2002
C2	1.5253		2.1383	2.6734	2.7274	1.1932	1.0979
H3	1.0852	2.1383		2.3312	2.3291	3.0448	2.5654
Cl4	1.7752	2.6734	2.3312		2.9352	3.6907	2.8033
Cl5	1.7519	2.7274	2.3291	2.9352		2.9423	3.7117
O6	2.4089	1.1932	3.0448	3.6907	2.9423		2.0107
H7	2.2002	1.0979	2.5654	2.8033	3.7117	2.0107

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O6	124.330	C1	C2	H7	113.009
C2	C1	H3	108.826	C2	C1	Cl4	107.954
C2	C1	Cl5	112.478	H3	C1	Cl4	106.677
H3	C1	Cl5	108.046	Cl4	C1	Cl5	112.647
O6	C2	H7	122.652

All results from a given calculation for CHCl2CHO (dichloroacetaldehyde)

using model chemistry: CID/6-31G*

States and conformations

Conformer 1 (C1)

Conformer 2 (C1)

All results from a given calculation for CHCl₂CHO (dichloroacetaldehyde)