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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	-1070.943686
Energy at 298.15K	-1070.946162
HF Energy	-1070.577316
Nuclear repulsion energy	256.166663

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3281	3077	0.38
2	A'	3148	2953	28.41
3	A'	1774	1664	90.79
4	A'	1471	1379	5.54
5	A'	1290	1210	10.95
6	A'	1120	1050	22.83
7	A'	779	731	28.94
8	A'	432	405	6.37
9	A'	328	308	29.30
10	A'	250	235	1.75
11	A"	1284	1204	29.30
12	A"	1056	990	24.84
13	A"	704	660	102.78
14	A"	287	269	1.96
15	A"	75	70	12.69

Atom	x (Å)	y (Å)	z (Å)
C1	0.391	0.022	0.000
C2	-0.176	1.426	0.000
H3	1.475	0.028	0.000
Cl4	-0.176	-0.869	1.527
Cl5	-0.176	-0.869	-1.527
O6	0.558	2.415	0.000
H7	-1.267	1.501	0.000

	C1	C2	H3	Cl4	Cl5	O6	H7
C1		1.5147	1.0837	1.8562	1.8562	2.3988	2.2222
C2	1.5147		2.1631	2.7566	2.7566	1.2311	1.0942
H3	1.0837	2.1631		2.4206	2.4206	2.5565	3.1125
Cl4	1.8562	2.7566	2.4206		3.0537	3.6948	3.0229
Cl5	1.8562	2.7566	2.4206	3.0537		3.6948	3.0229
O6	2.3988	1.2311	2.5565	3.6948	3.6948		2.0417
H7	2.2222	1.0942	3.1125	3.0229	3.0229	2.0417

All results from a given calculation for CHCl₂CHO (dichloroacetaldehyde)

using model chemistry: CISD/6-31G

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	121.425	C1	C2	H7	115.872
C2	C1	H3	111.636	C2	C1	Cl4	109.309
C2	C1	Cl5	109.309	H3	C1	Cl4	107.947
H3	C1	Cl5	107.947	Cl4	C1	Cl5	110.685
O6	C2	H7	122.702

	hartrees
Energy at 0K	-1070.941462
Energy at 298.15K
HF Energy	-1070.574626
Nuclear repulsion energy	258.910623

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3240	3038	2.85
2	A	3122	2928	29.18
3	A	1783	1672	81.74
4	A	1473	1382	13.75
5	A	1327	1245	8.83
6	A	1280	1200	17.12
7	A	1080	1013	12.11
8	A	988	926	3.56
9	A	820	769	70.42
10	A	625	586	38.31
11	A	599	562	34.71
12	A	351	329	1.15
13	A	265	249	4.36
14	A	227	213	3.21
15	A	79	74	16.12

Atom	x (Å)	y (Å)	z (Å)
C1	0.081	-0.066	0.527
C2	-0.688	-1.326	0.162
H3	0.201	0.024	1.603
Cl4	1.811	-0.219	-0.161
Cl5	-0.741	1.470	-0.059
O6	-1.826	-1.334	-0.297
H7	-0.139	-2.252	0.370

	C1	C2	H3	Cl4	Cl5	O6	H7
C1		1.5206	1.0867	1.8673	1.8374	2.4346	2.2023
C2	1.5206		2.1654	2.7518	2.8047	1.2276	1.0962
H3	1.0867	2.1654		2.4002	2.3954	3.0930	2.6105
Cl4	1.8673	2.7518	2.4002		3.0614	3.8066	2.8658
Cl5	1.8374	2.8047	2.3954	3.0614		3.0162	3.7938
O6	2.4346	1.2276	3.0930	3.8066	3.0162		2.0333
H7	2.2023	1.0962	2.6105	2.8658	3.7938	2.0333

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O6	124.372	C1	C2	H7	113.630
C2	C1	H3	111.211	C2	C1	Cl4	108.196
C2	C1	Cl5	112.936	H3	C1	Cl4	105.627
H3	C1	Cl5	107.196	Cl4	C1	Cl5	111.449
O6	C2	H7	121.983

All results from a given calculation for CHCl2CHO (dichloroacetaldehyde)

using model chemistry: CISD/6-31G

States and conformations

Conformer 1 (C1)

Conformer 2 (C1)

All results from a given calculation for CHCl₂CHO (dichloroacetaldehyde)