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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	-1071.562491
Energy at 298.15K	-1071.565071
HF Energy	-1070.785556
Nuclear repulsion energy	263.235856

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3180	3044	1.92
2	A'	3004	2876	45.08
3	A'	1836	1757	135.28
4	A'	1432	1371	4.99
5	A'	1261	1208	11.74
6	A'	1095	1048	25.92
7	A'	816	781	22.53
8	A'	448	429	5.28
9	A'	335	321	22.45
10	A'	268	256	1.89
11	A"	1313	1257	25.83
12	A"	1032	988	24.76
13	A"	780	747	106.15
14	A"	292	280	2.83
15	A"	82	78	8.51

Atom	x (Å)	y (Å)	z (Å)
C1	0.385	-0.023	0.000
C2	-0.171	1.400	0.000
H3	1.473	0.005	0.000
Cl4	-0.171	-0.843	1.475
Cl5	-0.171	-0.843	-1.475
O6	0.544	2.367	0.000
H7	-1.277	1.463	0.000

	C1	C2	H3	Cl4	Cl5	O6	H7
C1		1.5277	1.0888	1.7770	1.7770	2.3949	2.2285
C2	1.5277		2.1568	2.6851	2.6851	1.2023	1.1072
H3	1.0888	2.1568		2.3660	2.3660	2.5386	3.1124
Cl4	1.7770	2.6851	2.3660		2.9497	3.6045	2.9521
Cl5	1.7770	2.6851	2.3660	2.9497		3.6045	2.9521
O6	2.3949	1.2023	2.5386	3.6045	3.6045		2.0326
H7	2.2285	1.1072	3.1124	2.9521	2.9521	2.0326

All results from a given calculation for CHCl₂CHO (dichloroacetaldehyde)

using model chemistry: QCISD/6-311G*

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	122.177	C1	C2	H7	114.561
C2	C1	H3	109.899	C2	C1	Cl4	108.445
C2	C1	Cl5	108.445	H3	C1	Cl4	108.922
H3	C1	Cl5	108.922	Cl4	C1	Cl5	112.191
O6	C2	H7	123.262

	hartrees
Energy at 0K	-1071.559560
Energy at 298.15K
HF Energy	-1070.782333
Nuclear repulsion energy	265.870596

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3128	2995	6.45
2	A	2988	2861	57.22
3	A	1844	1765	118.93
4	A	1428	1367	16.21
5	A	1315	1259	18.55
6	A	1285	1230	10.23
7	A	1053	1008	15.89
8	A	959	919	7.13
9	A	853	817	75.85
10	A	663	635	32.51
11	A	633	606	29.88
12	A	355	340	1.19
13	A	288	276	2.73
14	A	228	219	2.80
15	A	84	80	10.84

Atom	x (Å)	y (Å)	z (Å)
C1	0.103	-0.024	0.517
C2	-0.728	-1.276	0.193
H3	0.225	0.051	1.600
Cl4	1.733	-0.275	-0.168
Cl5	-0.658	1.456	-0.057
O6	-1.815	-1.263	-0.315
H7	-0.221	-2.215	0.490

	C1	C2	H3	Cl4	Cl5	O6	H7
C1		1.5367	1.0927	1.7859	1.7607	2.4296	2.2147
C2	1.5367		2.1565	2.6812	2.7442	1.1994	1.1081
H3	1.0927	2.1565		2.3463	2.3452	3.0915	2.5628
Cl4	1.7859	2.6812	2.3463		2.9541	3.6854	2.8310
Cl5	1.7607	2.7442	2.3452	2.9541		2.9661	3.7374
O6	2.4296	1.1994	3.0915	3.6854	2.9661		2.0234
H7	2.2147	1.1081	2.5628	2.8310	3.7374	2.0234

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O6	124.780	C1	C2	H7	112.724
C2	C1	H3	109.029	C2	C1	Cl4	107.362
C2	C1	Cl5	112.478	H3	C1	Cl4	106.699
H3	C1	Cl5	108.265	Cl4	C1	Cl5	112.805
O6	C2	H7	122.492

All results from a given calculation for CHCl2CHO (dichloroacetaldehyde)

using model chemistry: QCISD/6-311G*

States and conformations

Conformer 1 (C1)

Conformer 2 (C1)

All results from a given calculation for CHCl₂CHO (dichloroacetaldehyde)