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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	-1071.636911
Energy at 298.15K	-1071.639482
HF Energy	-1070.726099
Nuclear repulsion energy	264.125171

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3219	3049	1.46
2	A'	3046	2885	28.44
3	A'	1887	1787	121.64
4	A'	1436	1360	4.04
5	A'	1246	1180	7.33
6	A'	1100	1042	22.97
7	A'	817	774	22.51
8	A'	450	426	4.26
9	A'	328	311	22.71
10	A'	261	247	1.96
11	A"	1274	1207	26.10
12	A"	1043	988	19.47
13	A"	795	753	89.99
14	A"	290	274	3.04
15	A"	82	78	7.96

Atom	x (Å)	y (Å)	z (Å)
C1	0.390	-0.019	0.000
C2	-0.171	1.399	0.000
H3	1.475	0.000	0.000
Cl4	-0.171	-0.842	1.467
Cl5	-0.171	-0.842	-1.467
O6	0.538	2.363	0.000
H7	-1.273	1.450	0.000

	C1	C2	H3	Cl4	Cl5	O6	H7
C1		1.5250	1.0857	1.7730	1.7730	2.3860	2.2183
C2	1.5250		2.1606	2.6786	2.6786	1.1959	1.1028
H3	1.0857	2.1606		2.3604	2.3604	2.5417	3.1070
Cl4	1.7730	2.6786	2.3604		2.9332	3.5949	2.9354
Cl5	1.7730	2.6786	2.3604	2.9332		3.5949	2.9354
O6	2.3860	1.1959	2.5417	3.5949	3.5949		2.0274
H7	2.2183	1.1028	3.1070	2.9354	2.9354	2.0274

All results from a given calculation for CHCl₂CHO (dichloroacetaldehyde)

using model chemistry: CCD/6-31G(2df,p)

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	122.080	C1	C2	H7	114.201
C2	C1	H3	110.575	C2	C1	Cl4	108.387
C2	C1	Cl5	108.387	H3	C1	Cl4	108.937
H3	C1	Cl5	108.937	Cl4	C1	Cl5	111.623
O6	C2	H7	123.718

	hartrees
Energy at 0K	-1071.634966
Energy at 298.15K
HF Energy	-1070.723315
Nuclear repulsion energy	267.002558

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3174	3006	3.58
2	A	3033	2873	37.28
3	A	1894	1794	98.94
4	A	1433	1357	15.62
5	A	1304	1235	10.53
6	A	1259	1193	14.26
7	A	1064	1008	12.80
8	A	967	916	6.38
9	A	867	821	67.60
10	A	671	636	28.60
11	A	637	604	29.09
12	A	353	335	1.04
13	A	281	266	3.44
14	A	226	214	2.91
15	A	93	88	9.95

Atom	x (Å)	y (Å)	z (Å)
C1	0.102	-0.027	0.522
C2	-0.718	-1.278	0.195
H3	0.231	0.056	1.601
Cl4	1.726	-0.263	-0.169
Cl5	-0.666	1.444	-0.057
O6	-1.795	-1.261	-0.319
H7	-0.206	-2.209	0.491

	C1	C2	H3	Cl4	Cl5	O6	H7
C1		1.5314	1.0891	1.7813	1.7568	2.4147	2.2048
C2	1.5314		2.1578	2.6716	2.7333	1.1934	1.1037
H3	1.0891	2.1578		2.3393	2.3400	3.0859	2.5606
Cl4	1.7813	2.6716	2.3393		2.9408	3.6633	2.8210
Cl5	1.7568	2.7333	2.3400	2.9408		2.9424	3.7223
O6	2.4147	1.1934	3.0859	3.6633	2.9424		2.0202
H7	2.2048	1.1037	2.5606	2.8210	3.7223	2.0202

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O6	124.325	C1	C2	H7	112.573
C2	C1	H3	109.707	C2	C1	Cl4	107.265
C2	C1	Cl5	112.272	H3	C1	Cl4	106.674
H3	C1	Cl5	108.325	Cl4	C1	Cl5	112.436
O6	C2	H7	123.100

All results from a given calculation for CHCl2CHO (dichloroacetaldehyde)

using model chemistry: CCD/6-31G(2df,p)

States and conformations

Conformer 1 (C1)

Conformer 2 (C1)

All results from a given calculation for CHCl₂CHO (dichloroacetaldehyde)