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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	-1071.423296
Energy at 298.15K	-1071.425860
HF Energy	-1070.699588
Nuclear repulsion energy	263.359908

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3210	3038	0.84
2	A'	3053	2889	36.86
3	A'	1875	1775	105.96
4	A'	1445	1368	4.11
5	A'	1272	1204	7.93
6	A'	1115	1056	21.22
7	A'	827	783	23.34
8	A'	453	428	4.85
9	A'	338	320	24.81
10	A'	267	253	2.14
11	A"	1317	1246	27.59
12	A"	1040	984	23.77
13	A"	797	755	88.28
14	A"	289	274	2.49
15	A"	73	69	9.12

Atom	x (Å)	y (Å)	z (Å)
C1	0.379	-0.019	0.000
C2	-0.172	1.401	0.000
H3	1.468	0.009	0.000
Cl4	-0.172	-0.844	1.472
Cl5	-0.172	-0.844	-1.472
O6	0.553	2.366	0.000
H7	-1.275	1.472	0.000

	C1	C2	H3	Cl4	Cl5	O6	H7
C1		1.5233	1.0894	1.7752	1.7752	2.3919	2.2273
C2	1.5233		2.1512	2.6843	2.6843	1.2078	1.1053
H3	1.0894	2.1512		2.3636	2.3636	2.5284	3.1091
Cl4	1.7752	2.6843	2.3636		2.9439	3.6055	2.9574
Cl5	1.7752	2.6843	2.3636	2.9439		3.6055	2.9574
O6	2.3919	1.2078	2.5284	3.6055	3.6055		2.0357
H7	2.2273	1.1053	3.1091	2.9574	2.9574	2.0357

All results from a given calculation for CHCl₂CHO (dichloroacetaldehyde)

using model chemistry: CCD/6-31G*

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	121.852	C1	C2	H7	114.915
C2	C1	H3	109.725	C2	C1	Cl4	108.699
C2	C1	Cl5	108.699	H3	C1	Cl4	108.834
H3	C1	Cl5	108.834	Cl4	C1	Cl5	112.032
O6	C2	H7	123.233

	hartrees
Energy at 0K	-1071.421096
Energy at 298.15K
HF Energy	-1070.696835
Nuclear repulsion energy	266.053521

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3158	2989	4.28
2	A	3038	2876	43.89
3	A	1883	1782	89.38
4	A	1444	1367	13.72
5	A	1327	1256	13.96
6	A	1299	1230	12.61
7	A	1071	1014	12.79
8	A	975	923	5.97
9	A	874	827	67.20
10	A	678	641	31.33
11	A	630	596	26.57
12	A	361	342	0.75
13	A	286	271	3.41
14	A	231	218	3.20
15	A	80	76	11.45

Atom	x (Å)	y (Å)	z (Å)
C1	0.103	-0.037	0.508
C2	-0.737	-1.271	0.168
H3	0.215	0.030	1.593
Cl4	1.737	-0.286	-0.162
Cl5	-0.641	1.455	-0.057
O6	-1.850	-1.229	-0.292
H7	-0.227	-2.223	0.405

	C1	C2	H3	Cl4	Cl5	O6	H7
C1		1.5313	1.0933	1.7829	1.7599	2.4243	2.2136
C2	1.5313		2.1520	2.6831	2.7365	1.2052	1.1062
H3	1.0933	2.1520		2.3443	2.3423	3.0668	2.5856
Cl4	1.7829	2.6831	2.3443		2.9487	3.7111	2.8156
Cl5	1.7599	2.7365	2.3423	2.9487		2.9526	3.7298
O6	2.4243	1.2052	3.0668	3.7111	2.9526		2.0276
H7	2.2136	1.1062	2.5856	2.8156	3.7298	2.0276

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O6	124.294	C1	C2	H7	113.139
C2	C1	H3	109.011	C2	C1	Cl4	107.867
C2	C1	Cl5	112.308	H3	C1	Cl4	106.723
H3	C1	Cl5	108.073	Cl4	C1	Cl5	112.666
O6	C2	H7	122.558

All results from a given calculation for CHCl2CHO (dichloroacetaldehyde)

using model chemistry: CCD/6-31G*

States and conformations

Conformer 1 (C1)

Conformer 2 (C1)

All results from a given calculation for CHCl₂CHO (dichloroacetaldehyde)