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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	-1071.753878
Energy at 298.15K	-1071.756409
HF Energy	-1070.824574
Nuclear repulsion energy	264.827297

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3195	3040	1.27
2	A'	3016	2870	34.26
3	A'	1771	1685	117.02
4	A'	1407	1339	1.27
5	A'	1230	1170	6.78
6	A'	1091	1038	25.14
7	A'	807	768	18.43
8	A'	447	425	3.98
9	A'	324	308	21.10
10	A'	257	245	1.96
11	A"	1251	1191	20.78
12	A"	1014	964	21.84
13	A"	774	736	95.67
14	A"	287	273	3.57
15	A"	80	77	7.56

Atom	x (Å)	y (Å)	z (Å)
C1	0.394	-0.024	0.000
C2	-0.171	1.389	0.000
H3	1.477	-0.004	0.000
Cl4	-0.171	-0.838	1.462
Cl5	-0.171	-0.838	-1.462
O6	0.535	2.361	0.000
H7	-1.273	1.432	0.000

	C1	C2	H3	Cl4	Cl5	O6	H7
C1		1.5215	1.0836	1.7664	1.7664	2.3889	2.2131
C2	1.5215		2.1586	2.6643	2.6643	1.2018	1.1025
H3	1.0836	2.1586		2.3559	2.3559	2.5460	3.1028
Cl4	1.7664	2.6643	2.3559		2.9235	3.5879	2.9166
Cl5	1.7664	2.6643	2.3559	2.9235		3.5879	2.9166
O6	2.3889	1.2018	2.5460	3.5879	3.5879		2.0330
H7	2.2131	1.1025	3.1028	2.9166	2.9166	2.0330

All results from a given calculation for CHCl₂CHO (dichloroacetaldehyde)

using model chemistry: MP2/Def2TZVPP

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	122.173	C1	C2	H7	114.052
C2	C1	H3	110.787	C2	C1	Cl4	108.026
C2	C1	Cl5	108.026	H3	C1	Cl4	109.154
H3	C1	Cl5	109.154	Cl4	C1	Cl5	111.693
O6	C2	H7	123.775

	hartrees
Energy at 0K	-1071.750946
Energy at 298.15K
HF Energy	-1070.821008
Nuclear repulsion energy	267.678858

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	3145	2993	4.87	77.18	0.18	0.30
2	A	3005	2859	47.63	132.10	0.27	0.43
3	A	1781	1695	97.75	11.78	0.43	0.60
4	A	1402	1334	10.35	4.46	0.35	0.52
5	A	1273	1212	12.30	2.75	0.66	0.79
6	A	1229	1170	10.67	4.78	0.73	0.85
7	A	1043	992	15.84	1.55	0.34	0.51
8	A	949	903	6.26	3.84	0.64	0.78
9	A	840	800	67.88	5.84	0.73	0.85
10	A	665	632	28.20	9.24	0.08	0.15
11	A	631	601	29.01	5.29	0.50	0.67
12	A	346	329	1.35	2.01	0.18	0.31
13	A	279	265	3.38	3.91	0.64	0.78
14	A	221	210	2.77	1.08	0.69	0.82
15	A	88	83	9.34	1.55	0.73	0.85

Atom	x (Å)	y (Å)	z (Å)
C1	0.103	-0.013	0.528
C2	-0.695	-1.275	0.212
H3	0.238	0.076	1.603
Cl4	1.717	-0.252	-0.173
Cl5	-0.679	1.435	-0.058
O6	-1.770	-1.285	-0.329
H7	-0.177	-2.193	0.532

	C1	C2	H3	Cl4	Cl5	O6	H7
C1		1.5265	1.0871	1.7757	1.7466	2.4211	2.1989
C2	1.5265		2.1518	2.6481	2.7236	1.2036	1.1020
H3	1.0871	2.1518		2.3343	2.3337	3.1010	2.5436
Cl4	1.7757	2.6481	2.3343		2.9323	3.6403	2.8028
Cl5	1.7466	2.7236	2.3337	2.9323		2.9433	3.7104
O6	2.4211	1.2036	3.1010	3.6403	2.9433		2.0259
H7	2.1989	1.1020	2.5436	2.8028	3.7104	2.0259

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O6	124.530	C1	C2	H7	112.555
C2	C1	H3	109.690	C2	C1	Cl4	106.386
C2	C1	Cl5	112.459	H3	C1	Cl4	106.774
H3	C1	Cl5	108.644	Cl4	C1	Cl5	112.710
O6	C2	H7	122.914

All results from a given calculation for CHCl2CHO (dichloroacetaldehyde)

using model chemistry: MP2/Def2TZVPP

States and conformations

Conformer 1 (C1)

Conformer 2 (C1)

All results from a given calculation for CHCl₂CHO (dichloroacetaldehyde)