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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	-1071.432365
Energy at 298.15K	-1071.435048
HF Energy	-1070.787096
Nuclear repulsion energy	264.950943

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3292	3046	1.90
2	A'	3121	2888	40.59
3	A'	1947	1802	176.53
4	A'	1485	1374	7.03
5	A'	1309	1212	12.47
6	A'	1137	1052	26.39
7	A'	846	783	27.04
8	A'	466	431	6.14
9	A'	347	321	24.92
10	A'	276	256	1.97
11	A"	1355	1253	29.28
12	A"	1088	1007	23.25
13	A"	815	754	116.21
14	A"	302	280	3.13
15	A"	86	80	9.94

Atom	x (Å)	y (Å)	z (Å)
C1	0.381	-0.019	0.000
C2	-0.170	1.397	0.000
H3	1.461	0.006	0.000
Cl4	-0.170	-0.839	1.466
Cl5	-0.170	-0.839	-1.466
O6	0.539	2.349	0.000
H7	-1.266	1.463	0.000

	C1	C2	H3	Cl4	Cl5	O6	H7
C1		1.5196	1.0797	1.7674	1.7674	2.3740	2.2156
C2	1.5196		2.1433	2.6733	2.6733	1.1874	1.0979
H3	1.0797	2.1433		2.3495	2.3495	2.5185	3.0913
Cl4	1.7674	2.6733	2.3495		2.9312	3.5800	2.9405
Cl5	1.7674	2.6733	2.3495	2.9312		3.5800	2.9405
O6	2.3740	1.1874	2.5185	3.5800	3.5800		2.0108
H7	2.2156	1.0979	3.0913	2.9405	2.9405	2.0108

All results from a given calculation for CHCl₂CHO (dichloroacetaldehyde)

using model chemistry: CISD/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	122.083	C1	C2	H7	114.707
C2	C1	H3	109.944	C2	C1	Cl4	108.609
C2	C1	Cl5	108.609	H3	C1	Cl4	108.813
H3	C1	Cl5	108.813	Cl4	C1	Cl5	112.041
O6	C2	H7	123.210

	hartrees
Energy at 0K	-1071.429356
Energy at 298.15K
HF Energy	-1070.783915
Nuclear repulsion energy	267.570376

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3239	2997	6.35
2	A	3104	2872	51.88
3	A	1957	1811	154.15
4	A	1481	1370	20.89
5	A	1365	1263	17.23
6	A	1332	1232	12.82
7	A	1104	1021	14.04
8	A	1000	925	8.29
9	A	892	825	83.76
10	A	688	637	37.79
11	A	656	607	32.15
12	A	369	341	1.19
13	A	297	275	3.08
14	A	236	218	3.24
15	A	89	82	12.75

Atom	x (Å)	y (Å)	z (Å)
C1	0.099	-0.029	0.510
C2	-0.732	-1.268	0.186
H3	0.218	0.043	1.585
Cl4	1.722	-0.279	-0.165
Cl5	-0.647	1.452	-0.056
O6	-1.808	-1.249	-0.309
H7	-0.232	-2.203	0.475

	C1	C2	H3	Cl4	Cl5	O6	H7
C1		1.5272	1.0837	1.7757	1.7516	2.4077	2.1995
C2	1.5272		2.1396	2.6696	2.7317	1.1844	1.0989
H3	1.0837	2.1396		2.3298	2.3291	3.0595	2.5452
Cl4	1.7757	2.6696	2.3298		2.9362	3.6641	2.8156
Cl5	1.7516	2.7317	2.3291	2.9362		2.9504	3.7160
O6	2.4077	1.1844	3.0595	3.6641	2.9504		2.0023
H7	2.1995	1.0989	2.5452	2.8156	3.7160	2.0023

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O6	124.750	C1	C2	H7	112.745
C2	C1	H3	108.885	C2	C1	Cl4	107.614
C2	C1	Cl5	112.669	H3	C1	Cl4	106.610
H3	C1	Cl5	108.144	Cl4	C1	Cl5	112.695
O6	C2	H7	122.500

All results from a given calculation for CHCl2CHO (dichloroacetaldehyde)

using model chemistry: CISD/6-311G*

States and conformations

Conformer 1 (C1)

Conformer 2 (C1)

All results from a given calculation for CHCl₂CHO (dichloroacetaldehyde)