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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	-1071.452884
Energy at 298.15K	-1071.455473
HF Energy	-1070.708709
Nuclear repulsion energy	263.472769

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3239	3052	0.84
2	A'	3092	2913	30.65
3	A'	1859	1752	129.60
4	A'	1447	1364	2.68
5	A'	1275	1201	10.34
6	A'	1116	1052	19.71
7	A'	825	777	20.74
8	A'	452	426	4.75
9	A'	339	320	24.19
10	A'	266	251	1.97
11	A"	1316	1240	28.61
12	A"	1047	987	25.28
13	A"	796	750	88.14
14	A"	290	273	2.84
15	A"	76	72	10.40

Atom	x (Å)	y (Å)	z (Å)
C1	0.380	-0.020	0.000
C2	-0.172	1.397	0.000
H3	1.464	0.008	0.000
Cl4	-0.172	-0.843	1.472
Cl5	-0.172	-0.843	-1.472
O6	0.551	2.367	0.000
H7	-1.269	1.470	0.000

	C1	C2	H3	Cl4	Cl5	O6	H7
C1		1.5214	1.0846	1.7746	1.7746	2.3931	2.2227
C2	1.5214		2.1469	2.6811	2.6811	1.2095	1.0992
H3	1.0846	2.1469		2.3598	2.3598	2.5295	3.0999
Cl4	1.7746	2.6811	2.3598		2.9443	3.6048	2.9534
Cl5	1.7746	2.6811	2.3598	2.9443		3.6048	2.9534
O6	2.3931	1.2095	2.5295	3.6048	3.6048		2.0290
H7	2.2227	1.0992	3.0999	2.9534	2.9534	2.0290

All results from a given calculation for CHCl₂CHO (dichloroacetaldehyde)

using model chemistry: CCD/6-31+G**

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	121.984	C1	C2	H7	115.075
C2	C1	H3	109.804	C2	C1	Cl4	108.622
C2	C1	Cl5	108.622	H3	C1	Cl4	108.837
H3	C1	Cl5	108.837	Cl4	C1	Cl5	112.102
O6	C2	H7	122.940

	hartrees
Energy at 0K	-1071.450048
Energy at 298.15K
HF Energy	-1070.705212
Nuclear repulsion energy	266.009587

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3183	2999	4.93
2	A	3077	2900	39.49
3	A	1868	1760	109.69
4	A	1447	1363	14.11
5	A	1321	1245	15.18
6	A	1293	1218	11.81
7	A	1074	1012	12.38
8	A	975	919	5.54
9	A	872	821	66.99
10	A	675	636	30.14
11	A	626	590	26.54
12	A	362	341	0.69
13	A	286	269	3.27
14	A	228	215	3.56
15	A	78	73	12.71

Atom	x (Å)	y (Å)	z (Å)
C1	0.100	-0.037	0.503
C2	-0.744	-1.267	0.163
H3	0.206	0.021	1.585
Cl4	1.734	-0.297	-0.159
Cl5	-0.629	1.462	-0.057
O6	-1.863	-1.224	-0.287
H7	-0.237	-2.216	0.391

	C1	C2	H3	Cl4	Cl5	O6	H7
C1		1.5297	1.0887	1.7822	1.7592	2.4256	2.2076
C2	1.5297		2.1406	2.6805	2.7407	1.2066	1.1000
H3	1.0887	2.1406		2.3409	2.3396	3.0545	2.5738
Cl4	1.7822	2.6805	2.3409		2.9480	3.7164	2.8054
Cl5	1.7592	2.7407	2.3396	2.9480		2.9647	3.7265
O6	2.4256	1.2066	3.0545	3.7164	2.9647		2.0219
H7	2.2076	1.1000	2.5738	2.8054	3.7265	2.0219

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O6	124.439	C1	C2	H7	113.154
C2	C1	H3	108.497	C2	C1	Cl4	107.818
C2	C1	Cl5	112.693	H3	C1	Cl4	106.748
H3	C1	Cl5	108.153	Cl4	C1	Cl5	112.695
O6	C2	H7	122.394

All results from a given calculation for CHCl2CHO (dichloroacetaldehyde)

using model chemistry: CCD/6-31+G**

States and conformations

Conformer 1 (C1)

Conformer 2 (C1)

All results from a given calculation for CHCl₂CHO (dichloroacetaldehyde)