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	hartrees
Energy at 0K	-1072.785326
Energy at 298.15K
HF Energy	-1072.435782
Nuclear repulsion energy	266.326399

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	3129	3002	5.24	78.70	0.15	0.26
2	A	2972	2851	45.65	135.09	0.27	0.43
3	A	1803	1730	131.86	18.62	0.39	0.56
4	A	1402	1345	11.94	3.21	0.30	0.47
5	A	1276	1224	9.65	2.14	0.75	0.86
6	A	1223	1173	11.24	4.60	0.67	0.80
7	A	1036	994	14.66	1.86	0.34	0.51
8	A	940	902	8.39	3.01	0.56	0.72
9	A	808	775	72.71	5.81	0.71	0.83
10	A	646	620	33.23	14.27	0.07	0.13
11	A	615	590	34.05	6.18	0.43	0.60
12	A	343	329	1.76	3.57	0.12	0.21
13	A	273	262	3.38	3.18	0.59	0.74
14	A	218	209	2.75	0.98	0.65	0.78
15	A	86	82	10.11	1.33	0.73	0.84

Atom	x (Å)	y (Å)	z (Å)
C1	0.095	-0.021	0.521
C2	-0.701	-1.283	0.201
H3	0.225	0.065	1.595
Cl4	1.732	-0.251	-0.169
Cl5	-0.684	1.446	-0.058
O6	-1.779	-1.295	-0.321
H7	-0.175	-2.201	0.507

	C1	C2	H3	Cl4	Cl5	O6	H7
C1		1.5256	1.0851	1.7914	1.7594	2.4171	2.1961
C2	1.5256		2.1493	2.6680	2.7415	1.1977	1.1014
H3	1.0851	2.1493		2.3411	2.3380	3.0885	2.5455
Cl4	1.7914	2.6680	2.3411		2.9544	3.6656	2.8091
Cl5	1.7594	2.7415	2.3380	2.9544		2.9637	3.7255
O6	2.4171	1.1977	3.0885	3.6656	2.9637		2.0197
H7	2.1961	1.1014	2.5455	2.8091	3.7255	2.0197

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O6	124.706	C1	C2	H7	112.432
C2	C1	H3	109.678	C2	C1	Cl4	106.824
C2	C1	Cl5	112.946	H3	C1	Cl4	106.352
H3	C1	Cl5	108.208	Cl4	C1	Cl5	112.615
O6	C2	H7	122.861

All results from a given calculation for CHCl₂CHO (dichloroacetaldehyde)

using model chemistry: B2PLYP=FULL/aug-cc-pVTZ

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/aug-cc-pVTZ

States and conformations

Conformer 1 (C1)

Conformer 2 (C1)

All results from a given calculation for CHCl₂CHO (dichloroacetaldehyde)