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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	-1071.003145
Energy at 298.15K	-1071.005485
HF Energy	-1070.574064
Nuclear repulsion energy	253.692683

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3191	3075	0.03
2	A'	3049	2938	34.08
3	A'	1670	1610	69.75
4	A'	1424	1372	4.69
5	A'	1242	1196	11.17
6	A'	1079	1040	22.69
7	A'	743	716	24.91
8	A'	411	396	5.79
9	A'	315	303	26.65
10	A'	238	230	1.53
11	A"	1236	1191	26.24
12	A"	1005	969	21.89
13	A"	659	635	93.90
14	A"	275	265	1.80
15	A"	70	67	11.23

Atom	x (Å)	y (Å)	z (Å)
C1	0.396	0.024	0.000
C2	-0.177	1.436	0.000
H3	1.487	0.027	0.000
Cl4	-0.177	-0.876	1.543
Cl5	-0.177	-0.876	-1.543
O6	0.564	2.438	0.000
H7	-1.278	1.507	0.000

	C1	C2	H3	Cl4	Cl5	O6	H7
C1		1.5235	1.0913	1.8762	1.8762	2.4199	2.2358
C2	1.5235		2.1805	2.7796	2.7796	1.2470	1.1025
H3	1.0913	2.1805		2.4430	2.4430	2.5816	3.1358
Cl4	1.8762	2.7796	2.4430		3.0855	3.7306	3.0447
Cl5	1.8762	2.7796	2.4430	3.0855		3.7306	3.0447
O6	2.4199	1.2470	2.5816	3.7306	3.7306		2.0638
H7	2.2358	1.1025	3.1358	3.0447	3.0447	2.0638

All results from a given calculation for CHCl₂CHO (dichloroacetaldehyde)

using model chemistry: QCISD/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	121.407	C1	C2	H7	115.805
C2	C1	H3	111.938	C2	C1	Cl4	109.250
C2	C1	Cl5	109.250	H3	C1	Cl4	107.883
H3	C1	Cl5	107.883	Cl4	C1	Cl5	110.630
O6	C2	H7	122.788

	hartrees
Energy at 0K	-1071.001036
Energy at 298.15K
HF Energy	-1070.571316
Nuclear repulsion energy	256.471562

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3152	3037	1.83
2	A	3023	2913	35.92
3	A	1676	1615	64.91
4	A	1427	1375	10.33
5	A	1278	1231	8.90
6	A	1233	1188	15.95
7	A	1034	997	11.98
8	A	947	912	3.61
9	A	779	750	60.04
10	A	593	571	33.96
11	A	569	548	34.08
12	A	335	323	1.33
13	A	253	244	3.86
14	A	219	211	2.78
15	A	74	72	14.27

Atom	x (Å)	y (Å)	z (Å)
C1	0.082	-0.067	0.535
C2	-0.683	-1.339	0.164
H3	0.206	0.029	1.618
Cl4	1.831	-0.212	-0.162
Cl5	-0.759	1.477	-0.060
O6	-1.838	-1.354	-0.299
H7	-0.122	-2.268	0.367

	C1	C2	H3	Cl4	Cl5	O6	H7
C1		1.5304	1.0942	1.8877	1.8564	2.4570	2.2167
C2	1.5304		2.1859	2.7744	2.8260	1.2435	1.1046
H3	1.0942	2.1859		2.4224	2.4169	3.1245	2.6364
Cl4	1.8877	2.7744	2.4224		3.0929	3.8442	2.8843
Cl5	1.8564	2.8260	2.4169	3.0929		3.0388	3.8229
O6	2.4570	1.2435	3.1245	3.8442	3.0388		2.0553
H7	2.2167	1.1046	2.6364	2.8843	3.8229	2.0553

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O6	124.364	C1	C2	H7	113.569
C2	C1	H3	111.707	C2	C1	Cl4	108.067
C2	C1	Cl5	112.764	H3	C1	Cl4	105.548
H3	C1	Cl5	107.148	Cl4	C1	Cl5	111.397
O6	C2	H7	122.052

All results from a given calculation for CHCl2CHO (dichloroacetaldehyde)

using model chemistry: QCISD/6-31G

States and conformations

Conformer 1 (C1)

Conformer 2 (C1)

All results from a given calculation for CHCl₂CHO (dichloroacetaldehyde)