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	hartrees
Energy at 0K	-1072.680776
Energy at 298.15K
HF Energy	-1072.389611
Nuclear repulsion energy	265.429540

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	3144	3144	5.97	79.73	0.22	0.36
2	A	2982	2982	64.19	146.78	0.32	0.49
3	A	1823	1823	128.74	13.28	0.56	0.72
4	A	1420	1420	15.75	4.25	0.52	0.68
5	A	1296	1296	18.93	4.89	0.69	0.81
6	A	1262	1262	10.68	8.36	0.75	0.86
7	A	1038	1038	15.69	2.41	0.49	0.65
8	A	942	942	10.67	5.64	0.64	0.78
9	A	812	812	84.62	7.16	0.73	0.84
10	A	647	647	37.07	9.25	0.09	0.17
11	A	620	620	40.09	7.83	0.46	0.63
12	A	347	347	1.94	3.20	0.25	0.40
13	A	281	281	2.77	6.25	0.65	0.79
14	A	224	224	2.46	1.79	0.71	0.83
15	A	88	88	10.33	2.30	0.73	0.84

Atom	x (Å)	y (Å)	z (Å)
C1	0.098	-0.022	0.520
C2	-0.712	-1.285	0.200
H3	0.229	0.063	1.597
Cl4	1.740	-0.256	-0.169
Cl5	-0.683	1.451	-0.058
O6	-1.790	-1.292	-0.322
H7	-0.194	-2.210	0.512

	C1	C2	H3	Cl4	Cl5	O6	H7
C1		1.5338	1.0884	1.7963	1.7650	2.4258	2.2067
C2	1.5338		2.1576	2.6853	2.7483	1.1974	1.1055
H3	1.0884	2.1576		2.3464	2.3443	3.0976	2.5539
Cl4	1.7963	2.6853	2.3464		2.9663	3.6823	2.8325
Cl5	1.7650	2.7483	2.3443	2.9663		2.9698	3.7373
O6	2.4258	1.1974	3.0976	3.6823	2.9698		2.0216
H7	2.2067	1.1055	2.5539	2.8325	3.7373	2.0216

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O6	124.832	C1	C2	H7	112.445
C2	C1	H3	109.565	C2	C1	Cl4	107.224
C2	C1	Cl5	112.655	H3	C1	Cl4	106.251
H3	C1	Cl5	108.133	Cl4	C1	Cl5	112.799
O6	C2	H7	122.722

All results from a given calculation for CHCl₂CHO (dichloroacetaldehyde)

using model chemistry: B2PLYP=FULL/6-311G*

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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All results from a given calculation for CHCl2CHO (dichloroacetaldehyde)

using model chemistry: B2PLYP=FULL/6-311G*

States and conformations

Conformer 1 (C1)

Conformer 2 (C1)

All results from a given calculation for CHCl₂CHO (dichloroacetaldehyde)