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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	-1071.392766
Energy at 298.15K	-1071.395316
HF Energy	-1070.698443
Nuclear repulsion energy	263.472394

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3224	3040	0.78
2	A'	3056	2882	41.17
3	A'	1787	1685	89.60
4	A'	1436	1354	2.44
5	A'	1265	1193	7.70
6	A'	1107	1044	23.62
7	A'	823	776	21.61
8	A'	449	423	4.31
9	A'	335	316	24.29
10	A'	267	252	2.26
11	A"	1318	1243	27.20
12	A"	1033	974	24.05
13	A"	791	746	101.14
14	A"	288	272	2.56
15	A"	74	70	8.09

Atom	x (Å)	y (Å)	z (Å)
C1	0.382	-0.024	0.000
C2	-0.172	1.399	0.000
H3	1.471	0.005	0.000
Cl4	-0.172	-0.844	1.471
Cl5	-0.172	-0.844	-1.471
O6	0.550	2.372	0.000
H7	-1.278	1.449	0.000

	C1	C2	H3	Cl4	Cl5	O6	H7
C1		1.5268	1.0892	1.7731	1.7731	2.4019	2.2195
C2	1.5268		2.1544	2.6821	2.6821	1.2118	1.1075
H3	1.0892	2.1544		2.3630	2.3630	2.5399	3.1053
Cl4	1.7731	2.6821	2.3630		2.9428	3.6093	2.9403
Cl5	1.7731	2.6821	2.3630	2.9428		3.6093	2.9403
O6	2.4019	1.2118	2.5399	3.6093	3.6093		2.0481
H7	2.2195	1.1075	3.1053	2.9403	2.9403	2.0481

All results from a given calculation for CHCl₂CHO (dichloroacetaldehyde)

using model chemistry: MP2/6-31G*

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	122.160	C1	C2	H7	113.873
C2	C1	H3	109.756	C2	C1	Cl4	108.508
C2	C1	Cl5	108.508	H3	C1	Cl4	108.940
H3	C1	Cl5	108.940	Cl4	C1	Cl5	112.167
O6	C2	H7	123.967

	hartrees
Energy at 0K	-1071.390569
Energy at 298.15K
HF Energy	-1070.695713
Nuclear repulsion energy	266.222751

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	3173	2992	3.99	75.45	0.26	0.41
2	A	3044	2871	49.24	120.57	0.30	0.46
3	A	1796	1694	75.89	7.25	0.52	0.69
4	A	1434	1352	11.24	5.30	0.61	0.76
5	A	1319	1244	18.00	7.12	0.68	0.81
6	A	1293	1219	9.71	8.83	0.75	0.86
7	A	1062	1001	14.45	2.06	0.39	0.56
8	A	969	914	7.37	7.41	0.64	0.78
9	A	862	812	74.63	6.56	0.71	0.83
10	A	677	638	31.70	7.98	0.09	0.17
11	A	628	593	26.47	5.89	0.51	0.67
12	A	359	338	0.96	3.18	0.26	0.42
13	A	287	270	3.32	4.96	0.66	0.80
14	A	229	216	2.95	1.23	0.70	0.83
15	A	81	76	10.30	2.16	0.74	0.85

Atom	x (Å)	y (Å)	z (Å)
C1	0.107	-0.030	0.513
C2	-0.726	-1.270	0.179
H3	0.225	0.043	1.597
Cl4	1.735	-0.279	-0.165
Cl5	-0.650	1.448	-0.057
O6	-1.842	-1.237	-0.300
H7	-0.212	-2.215	0.434

	C1	C2	H3	Cl4	Cl5	O6	H7
C1		1.5309	1.0925	1.7805	1.7553	2.4327	2.2093
C2	1.5309		2.1536	2.6749	2.7287	1.2147	1.1057
H3	1.0925	2.1536		2.3420	2.3398	3.0837	2.5766
Cl4	1.7805	2.6749	2.3420		2.9460	3.7052	2.8092
Cl5	1.7553	2.7287	2.3398	2.9460		2.9478	3.7209
O6	2.4327	1.2147	3.0837	3.7052	2.9478		2.0376
H7	2.2093	1.1057	2.5766	2.8092	3.7209	2.0376

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O6	124.364	C1	C2	H7	112.855
C2	C1	H3	109.217	C2	C1	Cl4	107.520
C2	C1	Cl5	112.095	H3	C1	Cl4	106.746
H3	C1	Cl5	108.232	Cl4	C1	Cl5	112.855
O6	C2	H7	122.774

All results from a given calculation for CHCl2CHO (dichloroacetaldehyde)

using model chemistry: MP2/6-31G*

States and conformations

Conformer 1 (C1)

Conformer 2 (C1)

All results from a given calculation for CHCl₂CHO (dichloroacetaldehyde)