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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	-57.863198
Energy at 298.15K	-57.865696
HF Energy	-57.185523
Nuclear repulsion energy	83.736231

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3213	3050	2.52
2	A'	3065	2910	48.07
3	A'	1762	1673	110.67
4	A'	1402	1331	3.83
5	A'	1240	1177	11.80
6	A'	1100	1045	23.36
7	A'	806	765	23.25
8	A'	438	416	4.47
9	A'	324	308	25.55
10	A'	258	245	2.29
11	A"	1278	1213	28.60
12	A"	1011	960	37.67
13	A"	783	744	107.96
14	A"	282	268	3.95
15	A"	79	75	9.76

Atom	x (Å)	y (Å)	z (Å)
C1	0.388	-0.027	0.000
C2	-0.176	1.409	0.000
H3	1.488	-0.007	0.000
Cl4	-0.176	-0.850	1.487
Cl5	-0.176	-0.850	-1.487
O6	0.565	2.392	0.000
H7	-1.287	1.481	0.000

	C1	C2	H3	Cl4	Cl5	O6	H7
C1		1.5437	1.0995	1.7903	1.7903	2.4263	2.2543
C2	1.5437		2.1849	2.7045	2.7045	1.2311	1.1132
H3	1.0995	2.1849		2.3851	2.3851	2.5708	3.1484
Cl4	1.7903	2.7045	2.3851		2.9731	3.6432	2.9794
Cl5	1.7903	2.7045	2.3851	2.9731		3.6432	2.9794
O6	2.4263	1.2311	2.5708	3.6432	3.6432		2.0641
H7	2.2543	1.1132	3.1484	2.9794	2.9794	2.0641

All results from a given calculation for CHCl₂CHO (dichloroacetaldehyde)

using model chemistry: MP2/CEP-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	121.547	C1	C2	H7	115.135
C2	C1	H3	110.384	C2	C1	Cl4	108.201
C2	C1	Cl5	108.201	H3	C1	Cl4	108.894
H3	C1	Cl5	108.894	Cl4	C1	Cl5	112.264
O6	C2	H7	123.319

	hartrees
Energy at 0K	-57.859998
Energy at 298.15K
HF Energy	-57.181761
Nuclear repulsion energy	84.394777

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	3167	3007	8.63	87.11	0.18	0.31
2	A	3047	2893	63.08	117.03	0.31	0.47
3	A	1772	1682	104.37	9.01	0.38	0.55
4	A	1395	1325	14.59	4.64	0.59	0.74
5	A	1293	1228	14.63	4.43	0.67	0.80
6	A	1263	1199	14.80	7.53	0.74	0.85
7	A	1044	991	19.17	2.27	0.33	0.50
8	A	945	897	6.20	5.16	0.60	0.75
9	A	850	807	84.61	7.82	0.71	0.83
10	A	661	628	31.54	9.30	0.06	0.11
11	A	623	591	29.37	6.91	0.59	0.74
12	A	346	328	1.46	3.76	0.28	0.43
13	A	278	264	3.76	6.38	0.66	0.79
14	A	217	206	2.77	1.65	0.71	0.83
15	A	84	80	12.68	1.69	0.73	0.84

Atom	x (Å)	y (Å)	z (Å)
C1	0.107	-0.019	0.525
C2	-0.733	-1.286	0.202
H3	0.239	0.065	1.617
Cl4	1.745	-0.285	-0.172
Cl5	-0.657	1.469	-0.058
O6	-1.844	-1.268	-0.321
H7	-0.225	-2.231	0.504

	C1	C2	H3	Cl4	Cl5	O6	H7
C1		1.5542	1.1026	1.7996	1.7716	2.4661	2.2373
C2	1.5542		2.1842	2.6983	2.7683	1.2277	1.1149
H3	1.1026	2.1842		2.3641	2.3624	3.1415	2.5933
Cl4	1.7996	2.6983	2.3641		2.9763	3.7234	2.8507
Cl5	1.7716	2.7683	2.3624	2.9763		2.9948	3.7678
O6	2.4661	1.2277	3.1415	3.7234	2.9948		2.0562
H7	2.2373	1.1149	2.5933	2.8507	3.7678	2.0562

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O6	124.457	C1	C2	H7	112.874
C2	C1	H3	109.417	C2	C1	Cl4	106.906
C2	C1	Cl5	112.520	H3	C1	Cl4	106.612
H3	C1	Cl5	108.295	Cl4	C1	Cl5	112.895
O6	C2	H7	122.667

All results from a given calculation for CHCl2CHO (dichloroacetaldehyde)

using model chemistry: MP2/CEP-31G*

States and conformations

Conformer 1 (C1)

Conformer 2 (C1)

All results from a given calculation for CHCl₂CHO (dichloroacetaldehyde)