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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	-1071.680260
Energy at 298.15K	-1071.682856
HF Energy	-1070.785184
Nuclear repulsion energy	264.069485

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3202	3033	1.39
2	A'	3024	2864	45.61
3	A'	1792	1697	104.34
4	A'	1435	1359	3.13
5	A'	1262	1195	10.01
6	A'	1099	1041	27.53
7	A'	822	779	20.03
8	A'	451	427	4.96
9	A'	335	317	21.35
10	A'	270	256	1.98
11	A"	1318	1248	23.41
12	A"	1035	980	26.88
13	A"	789	747	106.82
14	A"	296	280	2.94
15	A"	83	78	7.59

Atom	x (Å)	y (Å)	z (Å)
C1	0.385	-0.026	0.000
C2	-0.171	1.390	0.000
H3	1.472	0.002	0.000
Cl4	-0.171	-0.839	1.470
Cl5	-0.171	-0.839	-1.470
O6	0.541	2.363	0.000
H7	-1.275	1.445	0.000

	C1	C2	H3	Cl4	Cl5	O6	H7
C1		1.5211	1.0875	1.7694	1.7694	2.3946	2.2182
C2	1.5211		2.1507	2.6698	2.6698	1.2065	1.1056
H3	1.0875	2.1507		2.3599	2.3599	2.5380	3.1032
Cl4	1.7694	2.6698	2.3599		2.9396	3.5950	2.9318
Cl5	1.7694	2.6698	2.3599	2.9396		3.5950	2.9318
O6	2.3946	1.2065	2.5380	3.5950	3.5950		2.0357
H7	2.2182	1.1056	3.1032	2.9318	2.9318	2.0357

All results from a given calculation for CHCl₂CHO (dichloroacetaldehyde)

using model chemistry: MP2=FULL/6-311G*

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	122.359	C1	C2	H7	114.307
C2	C1	H3	109.954	C2	C1	Cl4	108.222
C2	C1	Cl5	108.222	H3	C1	Cl4	109.043
H3	C1	Cl5	109.043	Cl4	C1	Cl5	112.337
O6	C2	H7	123.334

	hartrees
Energy at 0K	-1071.677300
Energy at 298.15K
HF Energy	-1070.781961
Nuclear repulsion energy	266.777695

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)	Raman Act (Å⁴/u)	Dep P	Dep U
1	A	3153	2986	5.57	76.92	0.23	0.37
2	A	3011	2852	58.85	139.45	0.31	0.47
3	A	1800	1705	92.12	8.94	0.62	0.77
4	A	1428	1352	13.58	4.56	0.48	0.65
5	A	1314	1245	18.94	5.95	0.64	0.78
6	A	1281	1213	10.40	7.03	0.74	0.85
7	A	1055	999	18.45	1.87	0.39	0.56
8	A	961	911	6.87	6.23	0.65	0.79
9	A	856	811	75.84	6.94	0.73	0.85
10	A	670	635	28.69	7.97	0.07	0.14
11	A	642	608	31.14	6.21	0.50	0.67
12	A	356	337	1.38	2.45	0.28	0.43
13	A	291	276	2.69	5.75	0.66	0.80
14	A	230	218	2.53	1.55	0.70	0.82
15	A	88	83	9.55	2.24	0.74	0.85

Atom	x (Å)	y (Å)	z (Å)
C1	0.105	-0.015	0.522
C2	-0.707	-1.275	0.210
H3	0.236	0.068	1.603
Cl4	1.725	-0.258	-0.172
Cl5	-0.676	1.442	-0.057
O6	-1.783	-1.283	-0.329
H7	-0.198	-2.201	0.537

	C1	C2	H3	Cl4	Cl5	O6	H7
C1		1.5306	1.0912	1.7799	1.7524	2.4280	2.2063
C2	1.5306		2.1521	2.6640	2.7305	1.2036	1.1062
H3	1.0912	2.1521		2.3402	2.3397	3.1034	2.5440
Cl4	1.7799	2.6640	2.3402		2.9449	3.6587	2.8243
Cl5	1.7524	2.7305	2.3397	2.9449		2.9540	3.7223
O6	2.4280	1.2036	3.1034	3.6587	2.9540		2.0264
H7	2.2063	1.1062	2.5440	2.8243	3.7223	2.0264

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O6	124.822	C1	C2	H7	112.601
C2	C1	H3	109.191	C2	C1	Cl4	106.922
C2	C1	Cl5	112.374	H3	C1	Cl4	106.722
H3	C1	Cl5	108.480	Cl4	C1	Cl5	112.956
O6	C2	H7	122.577

All results from a given calculation for CHCl2CHO (dichloroacetaldehyde)

using model chemistry: MP2=FULL/6-311G*

States and conformations

Conformer 1 (C1)

Conformer 2 (C1)

All results from a given calculation for CHCl₂CHO (dichloroacetaldehyde)