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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	-1059.127976
Energy at 298.15K	-1059.130187
HF Energy	-1058.926128
Nuclear repulsion energy	253.725804

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3429	2990	0.53
2	A'	3345	2916	14.14
3	A'	1728	1506	21.37
4	A'	1473	1284	10.25
5	A'	1314	1145	19.47
6	A'	1081	942	10.75
7	A'	852	743	19.64
8	A'	443	386	1.51
9	A'	315	275	17.86
10	A'	254	221	4.59
11	A"	1341	1169	28.50
12	A"	999	871	50.15
13	A"	864	754	23.43
14	A"	259	226	1.04
15	A"	60	53	4.13

Atom	x (Å)	y (Å)	z (Å)
C1	0.386	-0.012	0.000
C2	-0.178	1.472	0.000
H3	1.501	-0.021	0.000
Cl4	-0.178	-0.885	1.517
Cl5	-0.178	-0.885	-1.517
O6	0.575	2.481	0.000
H7	-1.298	1.514	0.000

	C1	C2	H3	Cl4	Cl5	O6	H7
C1		1.5881	1.1147	1.8387	1.8387	2.5007	2.2734
C2	1.5881		2.2466	2.8035	2.8035	1.2587	1.1214
H3	1.1147	2.2466		2.4219	2.4219	2.6679	3.1925
Cl4	1.8387	2.8035	2.4219		3.0340	3.7684	3.0522
Cl5	1.8387	2.8035	2.4219	3.0340		3.7684	3.0522
O6	2.5007	1.2587	2.6679	3.7684	3.7684		2.1079
H7	2.2734	1.1214	3.1925	3.0522	3.0522	2.1079

All results from a given calculation for CHCl₂CHO (dichloroacetaldehyde)

using model chemistry: MP2/STO-3G

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	122.487	C1	C2	H7	112.950
C2	C1	H3	111.230	C2	C1	Cl4	109.570
C2	C1	Cl5	109.570	H3	C1	Cl4	107.636
H3	C1	Cl5	107.636	Cl4	C1	Cl5	111.180
O6	C2	H7	124.563

	hartrees
Energy at 0K	-1059.127423
Energy at 298.15K
HF Energy	-1058.924722
Nuclear repulsion energy	257.165905

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	3413	2976	0.51	36.38	0.33	0.50
2	A	3329	2902	14.36	56.68	0.32	0.49
3	A	1731	1509	30.02	0.32	0.75	0.86
4	A	1463	1275	32.58	7.24	0.73	0.85
5	A	1346	1174	3.22	4.65	0.69	0.82
6	A	1331	1160	20.42	10.05	0.72	0.84
7	A	1054	919	15.35	3.32	0.74	0.85
8	A	957	834	43.12	9.98	0.71	0.83
9	A	935	815	7.70	4.89	0.61	0.76
10	A	695	606	19.70	11.46	0.06	0.12
11	A	629	548	20.71	4.90	0.75	0.86
12	A	337	294	1.09	3.00	0.31	0.47
13	A	262	229	5.42	4.15	0.74	0.85
14	A	191	167	0.84	1.03	0.69	0.82
15	A	77	67	5.39	1.24	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.122	-0.051	0.544
C2	-0.783	-1.316	0.207
H3	0.264	0.050	1.646
Cl4	1.797	-0.295	-0.180
Cl5	-0.663	1.493	-0.054
O6	-1.913	-1.243	-0.338
H7	-0.286	-2.274	0.517

	C1	C2	H3	Cl4	Cl5	O6	H7
C1		1.5917	1.1155	1.8407	1.8321	2.5181	2.2603
C2	1.5917		2.2434	2.8015	2.8233	1.2566	1.1224
H3	1.1155	2.2434		2.4087	2.4145	3.2166	2.6416
Cl4	1.8407	2.8015	2.4087		3.0433	3.8324	2.9567
Cl5	1.8321	2.8233	2.4145	3.0433		3.0209	3.8280
O6	2.5181	1.2566	3.2166	3.8324	3.0209		2.1068
H7	2.2603	1.1224	2.6416	2.9567	3.8280	2.1068

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O6	123.844	C1	C2	H7	111.607
C2	C1	H3	110.696	C2	C1	Cl4	109.195
C2	C1	Cl5	110.903	H3	C1	Cl4	106.543
H3	C1	Cl5	107.500	Cl4	C1	Cl5	111.912
O6	C2	H7	124.549

All results from a given calculation for CHCl2CHO (dichloroacetaldehyde)

using model chemistry: MP2/STO-3G

States and conformations

Conformer 1 (C1)

Conformer 2 (C1)

All results from a given calculation for CHCl₂CHO (dichloroacetaldehyde)