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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	-1071.439224
Energy at 298.15K	-1071.441804
HF Energy	-1070.703062
Nuclear repulsion energy	263.499982

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3247	3045	1.07
2	A'	3088	2896	39.57
3	A'	1879	1761	105.66
4	A'	1457	1366	4.57
5	A'	1278	1198	9.44
6	A'	1117	1047	20.76
7	A'	827	775	22.76
8	A'	452	424	4.65
9	A'	336	315	24.37
10	A'	267	251	2.11
11	A"	1319	1237	30.32
12	A"	1048	983	21.56
13	A"	800	750	88.86
14	A"	289	271	2.29
15	A"	74	70	8.83

Atom	x (Å)	y (Å)	z (Å)
C1	0.378	-0.019	0.000
C2	-0.172	1.400	0.000
H3	1.461	0.009	0.000
Cl4	-0.172	-0.844	1.472
Cl5	-0.172	-0.844	-1.472
O6	0.553	2.366	0.000
H7	-1.270	1.468	0.000

	C1	C2	H3	Cl4	Cl5	O6	H7
C1		1.5225	1.0840	1.7743	1.7743	2.3917	2.2195
C2	1.5225		2.1458	2.6838	2.6838	1.2074	1.0996
H3	1.0840	2.1458		2.3582	2.3582	2.5260	3.0963
Cl4	1.7743	2.6838	2.3582		2.9438	3.6047	2.9523
Cl5	1.7743	2.6838	2.3582	2.9438		3.6047	2.9523
O6	2.3917	1.2074	2.5260	3.6047	3.6047		2.0316
H7	2.2195	1.0996	3.0963	2.9523	2.9523	2.0316

All results from a given calculation for CHCl₂CHO (dichloroacetaldehyde)

using model chemistry: CCD/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	121.929	C1	C2	H7	114.700
C2	C1	H3	109.675	C2	C1	Cl4	108.750
C2	C1	Cl5	108.750	H3	C1	Cl4	108.769
H3	C1	Cl5	108.769	Cl4	C1	Cl5	112.106
O6	C2	H7	123.371

	hartrees
Energy at 0K	-1071.437043
Energy at 298.15K
HF Energy	-1070.700347
Nuclear repulsion energy	266.183086

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3194	2995	5.02
2	A	3075	2883	47.43
3	A	1886	1768	90.50
4	A	1454	1363	15.23
5	A	1329	1246	13.85
6	A	1300	1219	14.60
7	A	1074	1007	11.70
8	A	978	917	6.15
9	A	875	821	66.45
10	A	677	635	31.06
11	A	631	592	26.68
12	A	360	338	0.68
13	A	286	268	3.31
14	A	230	216	3.19
15	A	81	76	10.99

Atom	x (Å)	y (Å)	z (Å)
C1	0.103	-0.035	0.507
C2	-0.736	-1.271	0.172
H3	0.215	0.030	1.587
Cl4	1.736	-0.285	-0.162
Cl5	-0.643	1.455	-0.057
O6	-1.846	-1.233	-0.296
H7	-0.227	-2.214	0.421

	C1	C2	H3	Cl4	Cl5	O6	H7
C1		1.5305	1.0879	1.7820	1.7590	2.4241	2.2051
C2	1.5305		2.1445	2.6821	2.7365	1.2047	1.1004
H3	1.0879	2.1445		2.3393	2.3381	3.0638	2.5673
Cl4	1.7820	2.6821	2.3393		2.9487	3.7071	2.8129
Cl5	1.7590	2.7365	2.3381	2.9487		2.9542	3.7228
O6	2.4241	1.2047	3.0638	3.7071	2.9542		2.0239
H7	2.2051	1.1004	2.5673	2.8129	3.7228	2.0239

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O6	124.382	C1	C2	H7	112.867
C2	C1	H3	108.794	C2	C1	Cl4	107.885
C2	C1	Cl5	112.402	H3	C1	Cl4	106.686
H3	C1	Cl5	108.101	Cl4	C1	Cl5	112.759
O6	C2	H7	122.743

All results from a given calculation for CHCl2CHO (dichloroacetaldehyde)

using model chemistry: CCD/6-31G**

States and conformations

Conformer 1 (C1)

Conformer 2 (C1)

All results from a given calculation for CHCl₂CHO (dichloroacetaldehyde)