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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	-1071.515100
Energy at 298.15K	-1071.517637
HF Energy	-1070.755634
Nuclear repulsion energy	261.841400

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3187	3058	1.31
2	A'	3009	2886	49.41
3	A'	1834	1760	132.19
4	A'	1406	1349	4.19
5	A'	1226	1176	11.41
6	A'	1093	1048	21.22
7	A'	800	767	23.62
8	A'	441	423	4.32
9	A'	327	313	22.92
10	A'	259	248	1.77
11	A"	1252	1202	26.57
12	A"	1020	978	17.86
13	A"	765	734	102.05
14	A"	288	277	2.26
15	A"	82	78	7.22

Atom	x (Å)	y (Å)	z (Å)
C1	0.391	-0.018	0.000
C2	-0.172	1.407	0.000
H3	1.489	0.001	0.000
Cl4	-0.172	-0.848	1.481
Cl5	-0.172	-0.848	-1.481
O6	0.542	2.382	0.000
H7	-1.288	1.453	0.000

	C1	C2	H3	Cl4	Cl5	O6	H7
C1		1.5325	1.0982	1.7888	1.7888	2.4048	2.2327
C2	1.5325		2.1761	2.6982	2.6982	1.2083	1.1170
H3	1.0982	2.1761		2.3820	2.3820	2.5619	3.1338
Cl4	1.7888	2.6982	2.3820		2.9629	3.6244	2.9560
Cl5	1.7888	2.6982	2.3820	2.9629		3.6244	2.9560
O6	2.4048	1.2083	2.5619	3.6244	3.6244		2.0521
H7	2.2327	1.1170	3.1338	2.9560	2.9560	2.0521

All results from a given calculation for CHCl₂CHO (dichloroacetaldehyde)

using model chemistry: QCISD/cc-pVDZ

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	122.220	C1	C2	H7	113.933
C2	C1	H3	110.535	C2	C1	Cl4	108.416
C2	C1	Cl5	108.416	H3	C1	Cl4	108.828
H3	C1	Cl5	108.828	Cl4	C1	Cl5	111.822
O6	C2	H7	123.848

	hartrees
Energy at 0K	-1071.512733
Energy at 298.15K
HF Energy	-1070.752705
Nuclear repulsion energy	264.566461

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3140	3012	5.23
2	A	2994	2873	62.38
3	A	1844	1769	117.11
4	A	1405	1348	14.53
5	A	1281	1229	11.25
6	A	1236	1186	14.45
7	A	1047	1004	10.92
8	A	951	912	5.90
9	A	842	808	72.92
10	A	656	629	32.64
11	A	622	597	29.14
12	A	350	336	1.01
13	A	279	267	3.00
14	A	224	214	2.66
15	A	90	86	9.20

Atom	x (Å)	y (Å)	z (Å)
C1	0.102	-0.029	0.522
C2	-0.726	-1.285	0.189
H3	0.228	0.050	1.613
Cl4	1.744	-0.268	-0.169
Cl5	-0.669	1.458	-0.057
O6	-1.821	-1.269	-0.314
H7	-0.199	-2.227	0.479

	C1	C2	H3	Cl4	Cl5	O6	H7
C1		1.5407	1.1018	1.7974	1.7721	2.4364	2.2185
C2	1.5407		2.1730	2.6956	2.7543	1.2054	1.1178
H3	1.1018	2.1730		2.3613	2.3615	3.1076	2.5796
Cl4	1.7974	2.6956	2.3613		2.9689	3.7063	2.8337
Cl5	1.7721	2.7543	2.3615	2.9689		2.9715	3.7528
O6	2.4364	1.2054	3.1076	3.7063	2.9715		2.0444
H7	2.2185	1.1178	2.5796	2.8337	3.7528	2.0444

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O6	124.603	C1	C2	H7	112.147
C2	C1	H3	109.516	C2	C1	Cl4	107.457
C2	C1	Cl5	112.299	H3	C1	Cl4	106.597
H3	C1	Cl5	108.243	Cl4	C1	Cl5	112.553
O6	C2	H7	123.248

All results from a given calculation for CHCl2CHO (dichloroacetaldehyde)

using model chemistry: QCISD/cc-pVDZ

States and conformations

Conformer 1 (C1)

Conformer 2 (C1)

All results from a given calculation for CHCl₂CHO (dichloroacetaldehyde)