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Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	2652	2818	117.63
2	A'	2638	2803	28.17
3	A'	1809	1921	272.10
4	A'	1243	1320	30.72
5	A'	1145	1217	1.14
6	A'	1064	1130	76.25
7	A'	799	848	55.90
8	A'	456	484	5.79
9	A'	331	352	17.96
10	A'	255	271	2.41
11	A"	1143	1214	5.23
12	A"	980	1042	32.05
13	A"	783	831	169.36
14	A"	291	309	4.10
15	A"	56	59	11.57

Atom	x (Å)	y (Å)	z (Å)
C1	0.350	0.239	0.000
C2	-0.966	1.048	0.000
H3	1.261	0.871	0.000
Cl4	0.350	-0.794	1.424
Cl5	0.350	-0.794	-1.424
O6	-0.947	2.247	0.000
H7	-1.881	0.435	0.000

	C1	C2	H3	Cl4	Cl5	O6	H7
C1		1.5447	1.1089	1.7588	1.7588	2.3904	2.2395
C2	1.5447		2.2339	2.6741	2.6741	1.1994	1.1017
H3	1.1089	2.2339		2.3725	2.3725	2.6013	3.1722
Cl4	1.7588	2.6741	2.3725		2.8473	3.5995	2.9178
Cl5	1.7588	2.6741	2.3725	2.8473		3.5995	2.9178
O6	2.3904	1.1994	2.6013	3.5995	3.5995		2.0394
H7	2.2395	1.1017	3.1722	2.9178	2.9178	2.0394

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O6	120.662	C1	C2	H7	114.578
C2	C1	H3	113.652	C2	C1	Cl4	107.916
C2	C1	Cl5	107.916	H3	C1	Cl4	109.556
H3	C1	Cl5	109.556	Cl4	C1	Cl5	108.085
O6	C2	H7	124.761

	hartrees
Energy at 0K
Energy at 298.15K	-0.070367
HF Energy	-0.070367
Nuclear repulsion energy	113.886585

All results from a given calculation for CHCl₂CHO (dichloroacetaldehyde)

using model chemistry: PM6

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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Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	2652	2818	120.62
2	A	2638	2803	26.74
3	A	1808	1921	277.29
4	A	1243	1321	32.23
5	A	1145	1216	0.63
6	A	1143	1214	6.94
7	A	1064	1130	73.12
8	A	981	1042	32.56
9	A	799	849	44.47
10	A	783	831	172.08
11	A	456	484	5.59
12	A	331	352	21.05
13	A	291	309	3.39
14	A	255	271	1.62
15	A	56	59	13.51

Atom	x (Å)	y (Å)	z (Å)
C1	-0.058	-0.001	0.411
C2	-1.367	-0.003	-0.397
H3	-0.231	-0.001	1.516
Cl4	0.869	-1.429	-0.044
Cl5	0.862	1.432	-0.044
O6	-2.426	-0.004	0.171
H7	-1.233	-0.004	-1.488

	C1	C2	H3	Cl4	Cl5	O6	H7
C1		1.5389	1.1181	1.7620	1.7623	2.3808	2.2339
C2	1.5389		2.2245	2.6752	2.6749	1.2016	1.0996
H3	1.1181	2.2245		2.3835	2.3834	2.5741	3.1667
Cl4	1.7620	2.6752	2.3835		2.8610	3.5962	2.9216
Cl5	1.7623	2.6749	2.3834	2.8610		3.5948	2.9222
O6	2.3808	1.2016	2.5741	3.5962	3.5948		2.0436
H7	2.2339	1.0996	3.1667	2.9216	2.9222	2.0436

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O6	120.122	C1	C2	H7	114.679
C2	C1	H3	112.739	C2	C1	Cl4	108.092
C2	C1	Cl5	108.053	H3	C1	Cl4	109.672
H3	C1	Cl5	109.644	Cl4	C1	Cl5	108.539
O6	C2	H7	125.200

All results from a given calculation for CHCl2CHO (dichloroacetaldehyde)

using model chemistry: PM6

States and conformations

Conformer 1 (C1)

Conformer 2 (C1)

All results from a given calculation for CHCl₂CHO (dichloroacetaldehyde)