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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	-1071.695705
Energy at 298.15K	-1071.698318
HF Energy	-1070.788442
Nuclear repulsion energy	264.180266

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3209	3044	1.42
2	A'	3019	2864	46.27
3	A'	1792	1700	103.50
4	A'	1432	1358	2.98
5	A'	1251	1187	11.17
6	A'	1097	1040	27.48
7	A'	823	780	19.47
8	A'	450	427	4.72
9	A'	334	317	20.90
10	A'	270	256	1.95
11	A"	1313	1246	26.12
12	A"	1042	988	23.89
13	A"	793	753	106.66
14	A"	297	282	2.66
15	A"	84	79	7.19

Atom	x (Å)	y (Å)	z (Å)
C1	0.385	-0.027	0.000
C2	-0.171	1.390	0.000
H3	1.471	0.003	0.000
Cl4	-0.171	-0.839	1.469
Cl5	-0.171	-0.839	-1.469
O6	0.542	2.363	0.000
H7	-1.276	1.439	0.000

	C1	C2	H3	Cl4	Cl5	O6	H7
C1		1.5219	1.0869	1.7680	1.7680	2.3948	2.2147
C2	1.5219		2.1492	2.6696	2.6696	1.2059	1.1058
H3	1.0869	2.1492		2.3587	2.3587	2.5357	3.0992
Cl4	1.7680	2.6696	2.3587		2.9379	3.5941	2.9270
Cl5	1.7680	2.6696	2.3587	2.9379		3.5941	2.9270
O6	2.3948	1.2059	2.5357	3.5941	3.5941		2.0389
H7	2.2147	1.1058	3.0992	2.9270	2.9270	2.0389

All results from a given calculation for CHCl₂CHO (dichloroacetaldehyde)

using model chemistry: MP2=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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atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O6	122.358	C1	C2	H7	113.940
C2	C1	H3	109.810	C2	C1	Cl4	108.240
C2	C1	Cl5	108.240	H3	C1	Cl4	109.078
H3	C1	Cl5	109.078	Cl4	C1	Cl5	112.368
O6	C2	H7	123.702

	hartrees
Energy at 0K	-1071.692862
Energy at 298.15K
HF Energy	-1070.785315
Nuclear repulsion energy	266.835228

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	3159	2997	5.94	78.86	0.22	0.36
2	A	3007	2852	60.81	141.67	0.30	0.47
3	A	1801	1709	93.63	8.98	0.63	0.77
4	A	1424	1351	14.29	4.55	0.44	0.61
5	A	1306	1239	20.91	6.02	0.65	0.79
6	A	1269	1204	10.31	6.68	0.73	0.84
7	A	1056	1002	16.55	1.87	0.38	0.55
8	A	963	914	7.93	6.07	0.65	0.79
9	A	860	815	74.77	6.92	0.73	0.85
10	A	672	637	30.23	7.76	0.08	0.15
11	A	639	607	28.61	6.05	0.49	0.66
12	A	356	338	1.13	2.51	0.28	0.43
13	A	291	277	2.47	5.62	0.66	0.80
14	A	229	217	2.55	1.55	0.70	0.82
15	A	87	83	9.14	2.23	0.74	0.85

Atom	x (Å)	y (Å)	z (Å)
C1	0.105	-0.017	0.518
C2	-0.715	-1.272	0.205
H3	0.230	0.057	1.599
Cl4	1.725	-0.266	-0.171
Cl5	-0.667	1.446	-0.057
O6	-1.795	-1.273	-0.325
H7	-0.202	-2.198	0.529

	C1	C2	H3	Cl4	Cl5	O6	H7
C1		1.5316	1.0907	1.7774	1.7512	2.4284	2.2021
C2	1.5316		2.1455	2.6655	2.7314	1.2029	1.1066
H3	1.0907	2.1455		2.3393	2.3395	3.0933	2.5329
Cl4	1.7774	2.6655	2.3393		2.9431	3.6640	2.8166
Cl5	1.7512	2.7314	2.3395	2.9431		2.9560	3.7197
O6	2.4284	1.2029	3.0933	3.6640	2.9560		2.0302
H7	2.2021	1.1066	2.5329	2.8166	3.7197	2.0302

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O6	124.827	C1	C2	H7	112.162
C2	C1	H3	108.637	C2	C1	Cl4	107.091
C2	C1	Cl5	112.441	H3	C1	Cl4	106.844
H3	C1	Cl5	108.572	Cl4	C1	Cl5	113.034
O6	C2	H7	123.010

All results from a given calculation for CHCl2CHO (dichloroacetaldehyde)

using model chemistry: MP2=FULL/6-311G**

States and conformations

Conformer 1 (C1)

Conformer 2 (C1)

All results from a given calculation for CHCl₂CHO (dichloroacetaldehyde)