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	hartrees
Energy at 0K	-1072.686120
Energy at 298.15K
HF Energy	-1072.403481
Nuclear repulsion energy	265.044509

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	3145	3001	4.70	83.59	0.19	0.32
2	A	2981	2845	52.37	141.93	0.30	0.46
3	A	1807	1724	131.41	16.17	0.39	0.56
4	A	1422	1357	12.54	4.09	0.52	0.69
5	A	1280	1221	15.99	4.26	0.74	0.85
6	A	1244	1187	12.08	6.93	0.72	0.84
7	A	1036	989	13.28	2.24	0.46	0.63
8	A	939	896	9.93	5.42	0.62	0.77
9	A	809	772	74.23	7.58	0.71	0.83
10	A	644	615	35.23	10.10	0.11	0.20
11	A	617	589	40.52	8.31	0.52	0.69
12	A	344	328	1.66	2.88	0.21	0.35
13	A	275	262	3.56	5.71	0.63	0.77
14	A	221	211	2.53	1.75	0.73	0.84
15	A	84	80	11.20	2.02	0.71	0.83

Atom	x (Å)	y (Å)	z (Å)
C1	0.094	-0.021	0.522
C2	-0.689	-1.294	0.202
H3	0.222	0.067	1.597
Cl4	1.745	-0.234	-0.169
Cl5	-0.709	1.447	-0.058
O6	-1.766	-1.323	-0.324
H7	-0.154	-2.207	0.514

	C1	C2	H3	Cl4	Cl5	O6	H7
C1		1.5289	1.0863	1.8025	1.7710	2.4232	2.2001
C2	1.5289		2.1519	2.6806	2.7536	1.1990	1.1030
H3	1.0863	2.1519		2.3519	2.3478	3.0942	2.5466
Cl4	1.8025	2.6806	2.3519		2.9767	3.6796	2.8224
Cl5	1.7710	2.7536	2.3478	2.9767		2.9766	3.7398
O6	2.4232	1.1990	3.0942	3.6796	2.9766		2.0205
H7	2.2001	1.1030	2.5466	2.8224	3.7398	2.0205

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O6	124.887	C1	C2	H7	112.421
C2	C1	H3	109.582	C2	C1	Cl4	106.865
C2	C1	Cl5	112.912	H3	C1	Cl4	106.349
H3	C1	Cl5	108.103	Cl4	C1	Cl5	112.809
O6	C2	H7	122.691

All results from a given calculation for CHCl₂CHO (dichloroacetaldehyde)

using model chemistry: B2PLYP=FULL/TZVP

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/TZVP

States and conformations

Conformer 1 (C1)

Conformer 2 (C1)

All results from a given calculation for CHCl₂CHO (dichloroacetaldehyde)