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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	-1065.838944
Energy at 298.15K	-1065.841388
HF Energy	-1065.466175
Nuclear repulsion energy	255.775726

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3298	3105	1.32
2	A'	3113	2930	34.56
3	A'	1779	1674	73.86
4	A'	1487	1400	2.92
5	A'	1257	1183	8.73
6	A'	1051	990	32.36
7	A'	757	713	26.13
8	A'	423	398	5.72
9	A'	312	294	24.84
10	A'	242	228	1.37
11	A"	1247	1174	30.26
12	A"	1071	1008	22.04
13	A"	705	663	96.24
14	A"	293	276	1.84
15	A"	80	75	9.28

Atom	x (Å)	y (Å)	z (Å)
C1	0.338	0.253	0.000
C2	-0.932	1.089	0.000
H3	1.236	0.854	0.000
Cl4	0.338	-0.820	1.528
Cl5	0.338	-0.820	-1.528
O6	-0.914	2.312	0.000
H7	-1.845	0.487	0.000

	C1	C2	H3	Cl4	Cl5	O6	H7
C1		1.5204	1.0804	1.8673	1.8673	2.4103	2.1949
C2	1.5204		2.1804	2.7555	2.7555	1.2235	1.0930
H3	1.0804	2.1804		2.4379	2.4379	2.5981	3.1019
Cl4	1.8673	2.7555	2.4379		3.0564	3.7035	2.9679
Cl5	1.8673	2.7555	2.4379	3.0564		3.7035	2.9679
O6	2.4103	1.2235	2.5981	3.7035	3.7035		2.0483
H7	2.1949	1.0930	3.1019	2.9679	2.9679	2.0483

All results from a given calculation for CHCl₂CHO (dichloroacetaldehyde)

using model chemistry: CISD/3-21G

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	122.541	C1	C2	H7	113.238
C2	C1	H3	112.836	C2	C1	Cl4	108.426
C2	C1	Cl5	108.426	H3	C1	Cl4	108.639
H3	C1	Cl5	108.639	Cl4	C1	Cl5	109.854
O6	C2	H7	124.222

	hartrees
Energy at 0K	-1065.838499
Energy at 298.15K
HF Energy	-1065.465243
Nuclear repulsion energy	259.064820

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3261	3070	2.72
2	A	3090	2909	35.79
3	A	1785	1681	61.86
4	A	1479	1393	12.72
5	A	1316	1238	10.63
6	A	1240	1167	19.67
7	A	1067	1004	13.23
8	A	961	904	9.86
9	A	814	766	61.93
10	A	617	581	56.82
11	A	607	572	13.67
12	A	344	324	1.68
13	A	257	242	4.00
14	A	228	215	2.29
15	A	101	95	11.65

Atom	x (Å)	y (Å)	z (Å)
C1	0.089	-0.053	0.562
C2	-0.639	-1.343	0.199
H3	0.226	0.058	1.630
Cl4	1.813	-0.156	-0.174
Cl5	-0.813	1.433	-0.060
O6	-1.734	-1.393	-0.337
H7	-0.064	-2.230	0.483

	C1	C2	H3	Cl4	Cl5	O6	H7
C1		1.5245	1.0833	1.8774	1.8459	2.4348	2.1838
C2	1.5245		2.1817	2.7496	2.7928	1.2206	1.0948
H3	1.0833	2.1817		2.4130	2.4132	3.1340	2.5767
Cl4	1.8774	2.7496	2.4130		3.0713	3.7605	2.8738
Cl5	1.8459	2.7928	2.4132	3.0713		2.9854	3.7777
O6	2.4348	1.2206	3.1340	3.7605	2.9854		2.0400
H7	2.1838	1.0948	2.5767	2.8738	3.7777	2.0400

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O6	124.624	C1	C2	H7	111.924
C2	C1	H3	112.473	C2	C1	Cl4	107.399
C2	C1	Cl5	111.562	H3	C1	Cl4	106.047
H3	C1	Cl5	108.102	Cl4	C1	Cl5	111.147
O6	C2	H7	123.452

All results from a given calculation for CHCl2CHO (dichloroacetaldehyde)

using model chemistry: CISD/3-21G

States and conformations

Conformer 1 (C1)

Conformer 2 (C1)

All results from a given calculation for CHCl₂CHO (dichloroacetaldehyde)