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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	-57.914256
Energy at 298.15K	-57.916794
HF Energy	-57.192982
Nuclear repulsion energy	84.083954

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3197	3046	1.18
2	A'	3042	2899	39.71
3	A'	1731	1649	107.13
4	A'	1413	1347	2.04
5	A'	1243	1185	11.70
6	A'	1097	1045	21.30
7	A'	808	769	22.26
8	A'	441	420	4.52
9	A'	329	313	25.10
10	A'	258	246	2.14
11	A"	1285	1224	28.90
12	A"	1007	960	30.98
13	A"	779	742	107.91
14	A"	292	278	3.11
15	A"	83	79	8.55

Atom	x (Å)	y (Å)	z (Å)
C1	0.396	-0.025	0.000
C2	-0.175	1.399	0.000
H3	1.486	-0.005	0.000
Cl4	-0.175	-0.846	1.482
Cl5	-0.175	-0.846	-1.482
O6	0.554	2.383	0.000
H7	-1.280	1.459	0.000

	C1	C2	H3	Cl4	Cl5	O6	H7
C1		1.5334	1.0904	1.7884	1.7884	2.4129	2.2375
C2	1.5334		2.1749	2.6899	2.6899	1.2255	1.1059
H3	1.0904	2.1749		2.3799	2.3799	2.5635	3.1290
Cl4	1.7884	2.6899	2.3799		2.9648	3.6273	2.9544
Cl5	1.7884	2.6899	2.3799	2.9648		3.6273	2.9544
O6	2.4129	1.2255	2.5635	3.6273	3.6273		2.0538
H7	2.2375	1.1059	3.1290	2.9544	2.9544	2.0538

All results from a given calculation for CHCl₂CHO (dichloroacetaldehyde)

using model chemistry: MP2/CEP-121G*

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	121.592	C1	C2	H7	114.978
C2	C1	H3	110.846	C2	C1	Cl4	107.901
C2	C1	Cl5	107.901	H3	C1	Cl4	109.112
H3	C1	Cl5	109.112	Cl4	C1	Cl5	111.972
O6	C2	H7	123.430

	hartrees
Energy at 0K	-57.910480
Energy at 298.15K
HF Energy	-57.189088
Nuclear repulsion energy	84.757500

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	3147	2999	6.29	78.55	0.20	0.33
2	A	3021	2879	51.76	137.39	0.29	0.45
3	A	1741	1659	95.55	10.66	0.44	0.61
4	A	1407	1341	12.27	4.95	0.53	0.69
5	A	1295	1233	18.18	4.84	0.61	0.76
6	A	1265	1205	12.16	7.51	0.75	0.86
7	A	1040	991	17.38	1.79	0.42	0.60
8	A	944	900	6.35	6.64	0.60	0.75
9	A	844	804	79.99	7.09	0.72	0.83
10	A	663	632	29.39	10.22	0.06	0.11
11	A	625	596	32.22	6.03	0.60	0.75
12	A	346	330	1.30	2.94	0.22	0.37
13	A	279	266	3.75	5.45	0.64	0.78
14	A	220	210	2.65	1.39	0.71	0.83
15	A	78	74	10.61	2.07	0.73	0.85

Atom	x (Å)	y (Å)	z (Å)
C1	0.105	-0.019	0.534
C2	-0.712	-1.289	0.208
H3	0.238	0.070	1.616
Cl4	1.739	-0.264	-0.174
Cl5	-0.675	1.456	-0.058
O6	-1.810	-1.282	-0.328
H7	-0.203	-2.224	0.515

	C1	C2	H3	Cl4	Cl5	O6	H7
C1		1.5455	1.0940	1.7976	1.7703	2.4505	2.2263
C2	1.5455		2.1761	2.6845	2.7583	1.2217	1.1072
H3	1.0940	2.1761		2.3600	2.3574	3.1308	2.5827
Cl4	1.7976	2.6845	2.3600		2.9667	3.6954	2.8437
Cl5	1.7703	2.7583	2.3574	2.9667		2.9754	3.7535
O6	2.4505	1.2217	3.1308	3.6954	2.9754		2.0444
H7	2.2263	1.1072	2.5827	2.8437	3.7535	2.0444

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O6	124.224	C1	C2	H7	113.086
C2	C1	H3	109.875	C2	C1	Cl4	106.587
C2	C1	Cl5	112.400	H3	C1	Cl4	106.867
H3	C1	Cl5	108.454	Cl4	C1	Cl5	112.501
O6	C2	H7	122.690

All results from a given calculation for CHCl2CHO (dichloroacetaldehyde)

using model chemistry: MP2/CEP-121G*

States and conformations

Conformer 1 (C1)

Conformer 2 (C1)

All results from a given calculation for CHCl₂CHO (dichloroacetaldehyde)