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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	-1059.129036
Energy at 298.15K	-1059.131248
HF Energy	-1058.926169
Nuclear repulsion energy	253.754128

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3429	3048	0.53
2	A'	3345	2974	14.16
3	A'	1728	1536	21.30
4	A'	1473	1309	10.23
5	A'	1314	1168	19.43
6	A'	1081	961	10.72
7	A'	852	757	19.62
8	A'	443	393	1.51
9	A'	315	280	17.84
10	A'	254	226	4.58
11	A"	1341	1192	28.48
12	A"	999	888	50.21
13	A"	864	768	23.36
14	A"	260	231	1.04
15	A"	60	54	4.12

Atom	x (Å)	y (Å)	z (Å)
C1	0.386	-0.012	0.000
C2	-0.178	1.472	0.000
H3	1.500	-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		1.5878	1.1147	1.8385	1.8385	2.5004	2.2732
C2	1.5878		2.2460	2.8031	2.8031	1.2586	1.1213
H3	1.1147	2.2460		2.4216	2.4216	2.6674	3.1921
Cl4	1.8385	2.8031	2.4216		3.0337	3.7679	3.0520
Cl5	1.8385	2.8031	2.4216	3.0337		3.7679	3.0520
O6	2.5004	1.2586	2.6674	3.7679	3.7679		2.1077
H7	2.2732	1.1213	3.1921	3.0520	3.0520	2.1077

All results from a given calculation for CHCl₂CHO (dichloroacetaldehyde)

using model chemistry: MP2=FULL/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	122.490	C1	C2	H7	112.957
C2	C1	H3	111.219	C2	C1	Cl4	109.573
C2	C1	Cl5	109.573	H3	C1	Cl4	107.635
H3	C1	Cl5	107.635	Cl4	C1	Cl5	111.186
O6	C2	H7	124.553

	hartrees
Energy at 0K	-1059.128485
Energy at 298.15K
HF Energy	-1058.924764
Nuclear repulsion energy	257.194423

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	3414	3035	0.51	36.37	0.33	0.50
2	A	3329	2959	14.38	56.64	0.32	0.49
3	A	1732	1539	29.93	0.32	0.75	0.86
4	A	1463	1300	32.55	7.23	0.73	0.85
5	A	1347	1197	3.21	4.66	0.69	0.82
6	A	1331	1183	20.41	10.06	0.72	0.84
7	A	1054	937	15.31	3.32	0.74	0.85
8	A	957	851	43.17	9.97	0.71	0.83
9	A	935	831	7.67	4.88	0.61	0.76
10	A	696	618	19.67	11.46	0.06	0.12
11	A	629	559	20.71	4.90	0.75	0.86
12	A	337	300	1.09	2.99	0.31	0.47
13	A	262	233	5.41	4.15	0.74	0.85
14	A	191	170	0.84	1.03	0.69	0.82
15	A	77	68	5.38	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	-1.912	-1.243	-0.338
H7	-0.286	-2.273	0.517

	C1	C2	H3	Cl4	Cl5	O6	H7
C1		1.5913	1.1154	1.8405	1.8319	2.5177	2.2600
C2	1.5913		2.2429	2.8011	2.8229	1.2566	1.1223
H3	1.1154	2.2429		2.4085	2.4143	3.2162	2.6411
Cl4	1.8405	2.8011	2.4085		3.0431	3.8320	2.9564
Cl5	1.8319	2.8229	2.4143	3.0431		3.0206	3.8276
O6	2.5177	1.2566	3.2162	3.8320	3.0206		2.1066
H7	2.2600	1.1223	2.6411	2.9564	3.8276	2.1066

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O6	123.848	C1	C2	H7	111.612
C2	C1	H3	110.685	C2	C1	Cl4	109.199
C2	C1	Cl5	110.906	H3	C1	Cl4	106.543
H3	C1	Cl5	107.500	Cl4	C1	Cl5	111.917
O6	C2	H7	124.540

All results from a given calculation for CHCl2CHO (dichloroacetaldehyde)

using model chemistry: MP2=FULL/STO-3G

States and conformations

Conformer 1 (C1)

Conformer 2 (C1)

All results from a given calculation for CHCl₂CHO (dichloroacetaldehyde)