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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	-1071.891069
Energy at 298.15K	-1071.884662
HF Energy	-1070.703461
Nuclear repulsion energy	264.590906

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3372	3372	1.63
2	A'	3211	3211	40.33
3	A'	2043	2043	236.67
4	A'	1528	1528	9.47
5	A'	1348	1348	15.14
6	A'	1160	1160	25.07
7	A'	860	860	37.49
8	A'	473	473	6.66
9	A'	356	356	30.18
10	A'	278	278	2.29
11	A"	1376	1376	40.34
12	A"	1134	1134	17.66
13	A"	821	821	139.33
14	A"	307	307	3.14
15	A"	87	87	11.97

Atom	x (Å)	y (Å)	z (Å)
C1	0.379	-0.012	0.000
C2	-0.170	1.409	0.000
H3	1.457	0.006	0.000
Cl4	-0.170	-0.843	1.468
Cl5	-0.170	-0.843	-1.468
O6	0.541	2.347	0.000
H7	-1.261	1.484	0.000

	C1	C2	H3	Cl4	Cl5	O6	H7
C1		1.5239	1.0776	1.7738	1.7738	2.3649	2.2200
C2	1.5239		2.1484	2.6882	2.6882	1.1769	1.0932
H3	1.0776	2.1484		2.3497	2.3497	2.5140	3.0934
Cl4	1.7738	2.6882	2.3497		2.9360	3.5827	2.9596
Cl5	1.7738	2.6882	2.3497	2.9360		3.5827	2.9596
O6	2.3649	1.1769	2.5140	3.5827	3.5827		1.9976
H7	2.2200	1.0932	3.0934	2.9596	2.9596	1.9976

All results from a given calculation for CHCl₂CHO (dichloroacetaldehyde)

using model chemistry: CBS-Q

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	121.710	C1	C2	H7	115.060
C2	C1	H3	110.168	C2	C1	Cl4	108.973
C2	C1	Cl5	108.973	H3	C1	Cl4	108.507
H3	C1	Cl5	108.507	Cl4	C1	Cl5	111.706
O6	C2	H7	123.230

	hartrees
Energy at 0K	-1071.888070
Energy at 298.15K	-1071.881710
HF Energy	-1070.700864
Nuclear repulsion energy	267.219161

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)	Raman Act (Å⁴/u)	Dep P	Dep U
1	A	3316	3316	5.81	77.01	0.27	0.42
2	A	3192	3192	49.34	111.80	0.33	0.49
3	A	2054	2054	201.67	15.30	0.51	0.67
4	A	1527	1527	25.97	3.48	0.63	0.78
5	A	1414	1414	10.38	4.25	0.74	0.85
6	A	1362	1362	23.79	9.47	0.73	0.84
7	A	1144	1144	9.10	3.19	0.53	0.69
8	A	1030	1030	10.99	6.92	0.62	0.77
9	A	907	907	99.84	11.69	0.74	0.85
10	A	700	700	51.59	13.05	0.13	0.23
11	A	664	664	35.20	7.58	0.43	0.60
12	A	378	378	1.12	3.40	0.23	0.38
13	A	299	299	4.26	4.58	0.65	0.79
14	A	240	240	3.67	1.33	0.71	0.83
15	A	91	91	15.48	2.14	0.74	0.85

Atom	x (Å)	y (Å)	z (Å)
C1	0.093	-0.039	0.505
C2	-0.754	-1.269	0.169
H3	0.208	0.029	1.578
Cl4	1.727	-0.293	-0.160
Cl5	-0.630	1.461	-0.057
O6	-1.830	-1.229	-0.297
H7	-0.255	-2.208	0.429

	C1	C2	H3	Cl4	Cl5	O6	H7
C1		1.5304	1.0811	1.7815	1.7579	2.3990	2.1982
C2	1.5304		2.1428	2.6855	2.7423	1.1732	1.0948
H3	1.0811	2.1428		2.3303	2.3291	3.0405	2.5568
Cl4	1.7815	2.6855	2.3303		2.9402	3.6798	2.8181
Cl5	1.7579	2.7423	2.3291	2.9402		2.9550	3.7206
O6	2.3990	1.1732	3.0405	3.6798	2.9550		1.9914
H7	2.1982	1.0948	2.5568	2.8181	3.7206	1.9914

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O6	124.552	C1	C2	H7	112.664
C2	C1	H3	109.059	C2	C1	Cl4	108.118
C2	C1	Cl5	112.829	H3	C1	Cl4	106.398
H3	C1	Cl5	107.862	Cl4	C1	Cl5	112.340
O6	C2	H7	122.775

All results from a given calculation for CHCl2CHO (dichloroacetaldehyde)

using model chemistry: CBS-Q

States and conformations

Conformer 1 (C1)

Conformer 2 (C1)

All results from a given calculation for CHCl₂CHO (dichloroacetaldehyde)