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	hartrees
Energy at 0K	-1071.909318
Energy at 298.15K
HF Energy	-1070.833398
Nuclear repulsion energy	268.429423

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	3148	2995	5.45	76.30	0.15	0.26
2	A	3008	2862	41.58	126.24	0.25	0.41
3	A	1789	1702	100.63	14.64	0.39	0.56
4	A	1405	1337	10.10	3.70	0.26	0.41
5	A	1292	1229	10.13	1.91	0.71	0.83
6	A	1235	1175	11.18	4.15	0.68	0.81
7	A	1057	1006	15.39	1.63	0.28	0.44
8	A	957	911	5.43	3.10	0.55	0.71
9	A	853	811	68.59	5.38	0.71	0.83
10	A	670	637	28.09	12.54	0.06	0.12
11	A	631	600	24.42	4.58	0.42	0.59
12	A	351	334	1.23	2.82	0.13	0.23
13	A	281	267	3.23	2.70	0.60	0.75
14	A	223	212	2.96	0.82	0.62	0.77
15	A	87	83	9.59	1.22	0.74	0.85

Atom	x (Å)	y (Å)	z (Å)
C1	0.101	-0.019	0.520
C2	-0.696	-1.269	0.198
H3	0.227	0.060	1.594
Cl4	1.716	-0.255	-0.169
Cl5	-0.671	1.432	-0.058
O6	-1.781	-1.270	-0.316
H7	-0.171	-2.188	0.489

	C1	C2	H3	Cl4	Cl5	O6	H7
C1		1.5165	1.0841	1.7710	1.7429	2.4099	2.1861
C2	1.5165		2.1364	2.6416	2.7132	1.2013	1.0979
H3	1.0841	2.1364		2.3291	2.3275	3.0738	2.5363
Cl4	1.7710	2.6416	2.3291		2.9250	3.6444	2.7805
Cl5	1.7429	2.7132	2.3275	2.9250		2.9329	3.6955
O6	2.4099	1.2013	3.0738	3.6444	2.9329		2.0210
H7	2.1861	1.0979	2.5363	2.7805	3.6955	2.0210

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O6	124.524	C1	C2	H7	112.492
C2	C1	H3	109.337	C2	C1	Cl4	106.681
C2	C1	Cl5	112.511	H3	C1	Cl4	106.851
H3	C1	Cl5	108.582	Cl4	C1	Cl5	112.692
O6	C2	H7	122.984

All results from a given calculation for CHCl₂CHO (dichloroacetaldehyde)

using model chemistry: MP2=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: MP2=FULL/aug-cc-pVTZ

States and conformations

Conformer 1 (C1)

Conformer 2 (C1)

All results from a given calculation for CHCl₂CHO (dichloroacetaldehyde)