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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	-1071.665520
Energy at 298.15K	-1071.668101
HF Energy	-1070.725224
Nuclear repulsion energy	265.340451

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3217	3023	1.75
2	A'	3030	2848	32.76
3	A'	1805	1696	103.13
4	A'	1420	1335	2.16
5	A'	1235	1161	5.65
6	A'	1101	1034	24.82
7	A'	816	767	19.77
8	A'	450	423	3.75
9	A'	325	306	21.53
10	A'	262	246	1.96
11	A"	1265	1189	23.08
12	A"	1032	970	19.65
13	A"	797	749	98.28
14	A"	298	280	3.16
15	A"	86	81	6.70

Atom	x (Å)	y (Å)	z (Å)
C1	0.340	0.205	0.000
C2	-0.931	1.032	0.000
H3	1.218	0.844	0.000
Cl4	0.340	-0.782	1.459
Cl5	0.340	-0.782	-1.459
O6	-0.924	2.235	0.000
H7	-1.850	0.421	0.000

	C1	C2	H3	Cl4	Cl5	O6	H7
C1		1.5169	1.0852	1.7616	1.7616	2.3914	2.2013
C2	1.5169		2.1575	2.6526	2.6526	1.2032	1.1033
H3	1.0852	2.1575		2.3540	2.3540	2.5540	3.0971
Cl4	1.7616	2.6526	2.3540		2.9186	3.5817	2.8940
Cl5	1.7616	2.6526	2.3540	2.9186		3.5817	2.8940
O6	2.3914	1.2032	2.5540	3.5817	3.5817		2.0368
H7	2.2013	1.1033	3.0971	2.8940	2.8940	2.0368

All results from a given calculation for CHCl₂CHO (dichloroacetaldehyde)

using model chemistry: MP2=FULL/6-31G(2df,p)

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	122.665	C1	C2	H7	113.361
C2	C1	H3	110.930	C2	C1	Cl4	107.777
C2	C1	Cl5	107.777	H3	C1	Cl4	109.244
H3	C1	Cl5	109.244	Cl4	C1	Cl5	111.866
O6	C2	H7	123.974

	hartrees
Energy at 0K	-1071.663551
Energy at 298.15K
HF Energy	-1070.722468
Nuclear repulsion energy	268.285857

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	3171	2981	3.89	66.62	0.23	0.37
2	A	3020	2838	43.29	111.61	0.30	0.46
3	A	1811	1702	82.30	8.60	0.43	0.60
4	A	1413	1329	12.12	4.71	0.57	0.73
5	A	1290	1212	13.59	3.26	0.70	0.82
6	A	1245	1170	11.38	6.50	0.72	0.84
7	A	1056	993	14.88	1.71	0.39	0.56
8	A	961	904	5.96	4.98	0.63	0.77
9	A	860	809	72.76	5.04	0.73	0.84
10	A	675	634	25.51	9.85	0.06	0.12
11	A	643	604	29.84	4.52	0.53	0.70
12	A	354	332	1.36	2.12	0.20	0.34
13	A	284	267	3.37	3.83	0.63	0.77
14	A	226	212	2.63	0.97	0.68	0.81
15	A	97	91	8.54	1.44	0.73	0.85

Atom	x (Å)	y (Å)	z (Å)
C1	0.106	-0.013	0.530
C2	-0.691	-1.273	0.215
H3	0.243	0.078	1.606
Cl4	1.714	-0.244	-0.175
Cl5	-0.685	1.426	-0.057
O6	-1.758	-1.284	-0.334
H7	-0.173	-2.188	0.551

	C1	C2	H3	Cl4	Cl5	O6	H7
C1		1.5241	1.0887	1.7716	1.7440	2.4162	2.1936
C2	1.5241		2.1526	2.6449	2.7135	1.2007	1.1039
H3	1.0887	2.1526		2.3328	2.3338	3.1025	2.5346
Cl4	1.7716	2.6449	2.3328		2.9260	3.6286	2.8051
Cl5	1.7440	2.7135	2.3338	2.9260		2.9282	3.7013
O6	2.4162	1.2007	3.1025	3.6286	2.9282		2.0288
H7	2.1936	1.1039	2.5346	2.8051	3.7013	2.0288

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O6	124.505	C1	C2	H7	112.185
C2	C1	H3	109.833	C2	C1	Cl4	106.508
C2	C1	Cl5	112.085	H3	C1	Cl4	106.855
H3	C1	Cl5	108.737	Cl4	C1	Cl5	112.671
O6	C2	H7	123.310

All results from a given calculation for CHCl2CHO (dichloroacetaldehyde)

using model chemistry: MP2=FULL/6-31G(2df,p)

States and conformations

Conformer 1 (C1)

Conformer 2 (C1)

All results from a given calculation for CHCl₂CHO (dichloroacetaldehyde)