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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	-1071.578061
Energy at 298.15K	-1071.580660
HF Energy	-1070.788865
Nuclear repulsion energy	263.347161

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3198	3051	1.87
2	A'	3010	2872	45.77
3	A'	1836	1752	134.67
4	A'	1436	1370	4.69
5	A'	1256	1199	13.67
6	A'	1094	1044	25.79
7	A'	817	779	21.96
8	A'	448	427	5.05
9	A'	335	320	21.99
10	A'	268	256	1.84
11	A"	1312	1252	29.32
12	A"	1041	994	21.48
13	A"	784	748	106.88
14	A"	294	281	2.55
15	A"	82	79	8.06

Atom	x (Å)	y (Å)	z (Å)
C1	0.384	-0.023	0.000
C2	-0.171	1.401	0.000
H3	1.471	0.006	0.000
Cl4	-0.171	-0.843	1.474
Cl5	-0.171	-0.843	-1.474
O6	0.544	2.367	0.000
H7	-1.276	1.457	0.000

	C1	C2	H3	Cl4	Cl5	O6	H7
C1		1.5286	1.0872	1.7759	1.7759	2.3951	2.2243
C2	1.5286		2.1551	2.6847	2.6847	1.2018	1.1064
H3	1.0872	2.1551		2.3644	2.3644	2.5367	3.1071
Cl4	1.7759	2.6847	2.3644		2.9480	3.6037	2.9465
Cl5	1.7759	2.6847	2.3644	2.9480		3.6037	2.9465
O6	2.3951	1.2018	2.5367	3.6037	3.6037		2.0350
H7	2.2243	1.1064	3.1071	2.9465	2.9465	2.0350

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	122.164	C1	C2	H7	114.202
C2	C1	H3	109.804	C2	C1	Cl4	108.443
C2	C1	Cl5	108.443	H3	C1	Cl4	108.966
H3	C1	Cl5	108.966	Cl4	C1	Cl5	112.199
O6	C2	H7	123.635

	hartrees
Energy at 0K	-1071.575210
Energy at 298.15K
HF Energy	-1070.785716
Nuclear repulsion energy	265.969812

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3147	3003	6.59
2	A	2995	2858	59.42
3	A	1844	1760	120.75
4	A	1430	1365	17.07
5	A	1311	1251	20.96
6	A	1278	1219	10.60
7	A	1056	1007	13.86
8	A	962	918	8.14
9	A	855	816	75.03
10	A	665	635	32.23
11	A	633	604	29.73
12	A	355	339	1.02
13	A	288	275	2.55
14	A	228	218	2.78
15	A	84	80	10.28

Atom	x (Å)	y (Å)	z (Å)
C1	0.103	-0.024	0.516
C2	-0.730	-1.276	0.194
H3	0.222	0.046	1.598
Cl4	1.732	-0.277	-0.168
Cl5	-0.656	1.457	-0.057
O6	-1.815	-1.262	-0.316
H7	-0.219	-2.210	0.497

	C1	C2	H3	Cl4	Cl5	O6	H7
C1		1.5375	1.0910	1.7844	1.7595	2.4297	2.2095
C2	1.5375		2.1507	2.6811	2.7445	1.1989	1.1074
H3	1.0910	2.1507		2.3454	2.3450	3.0865	2.5487
Cl4	1.7844	2.6811	2.3454		2.9526	3.6839	2.8257
Cl5	1.7595	2.7445	2.3450	2.9526		2.9667	3.7337
O6	2.4297	1.1989	3.0865	3.6839	2.9667		2.0266
H7	2.2095	1.1074	2.5487	2.8257	3.7337	2.0266

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O6	124.770	C1	C2	H7	112.295
C2	C1	H3	108.626	C2	C1	Cl4	107.394
C2	C1	Cl5	112.526	H3	C1	Cl4	106.812
H3	C1	Cl5	108.416	Cl4	C1	Cl5	112.846
O6	C2	H7	122.932

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)