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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	-1071.541029
Energy at 298.15K	-1071.543634
HF Energy	-1070.788343
Nuclear repulsion energy	263.926231

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3203	3043	1.45
2	A'	3014	2864	46.41
3	A'	1789	1700	103.19
4	A'	1431	1360	3.00
5	A'	1250	1188	11.41
6	A'	1093	1039	27.61
7	A'	821	780	19.60
8	A'	449	426	4.71
9	A'	334	318	21.09
10	A'	270	256	1.97
11	A"	1312	1247	26.54
12	A"	1039	987	23.88
13	A"	790	750	108.24
14	A"	296	281	2.66
15	A"	83	79	7.22

Atom	x (Å)	y (Å)	z (Å)
C1	0.385	-0.027	0.000
C2	-0.171	1.392	0.000
H3	1.472	0.003	0.000
Cl4	-0.171	-0.840	1.470
Cl5	-0.171	-0.840	-1.470
O6	0.543	2.364	0.000
H7	-1.276	1.442	0.000

	C1	C2	H3	Cl4	Cl5	O6	H7
C1		1.5242	1.0874	1.7697	1.7697	2.3968	2.2176
C2	1.5242		2.1516	2.6727	2.6727	1.2067	1.1062
H3	1.0874	2.1516		2.3603	2.3603	2.5377	3.1022
Cl4	1.7697	2.6727	2.3603		2.9409	3.5972	2.9310
Cl5	1.7697	2.6727	2.3603	2.9409		3.5972	2.9310
O6	2.3968	1.2067	2.5377	3.5972	3.5972		2.0400
H7	2.2176	1.1062	3.1022	2.9310	2.9310	2.0400

All results from a given calculation for CHCl₂CHO (dichloroacetaldehyde)

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

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	122.298	C1	C2	H7	113.989
C2	C1	H3	109.824	C2	C1	Cl4	108.242
C2	C1	Cl5	108.242	H3	C1	Cl4	109.061
H3	C1	Cl5	109.061	Cl4	C1	Cl5	112.386
O6	C2	H7	123.713

	hartrees
Energy at 0K	-1071.538193
Energy at 298.15K
HF Energy	-1070.785203
Nuclear repulsion energy	266.590099

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	3153	2996	5.99	78.97	0.22	0.36
2	A	3001	2852	60.95	142.08	0.30	0.47
3	A	1798	1708	93.61	8.89	0.63	0.77
4	A	1424	1353	14.48	4.56	0.44	0.61
5	A	1305	1240	21.09	6.05	0.65	0.79
6	A	1268	1205	10.30	6.62	0.72	0.84
7	A	1053	1001	16.47	1.95	0.38	0.55
8	A	961	913	8.47	6.01	0.66	0.79
9	A	856	814	75.33	6.95	0.73	0.85
10	A	670	637	30.60	7.83	0.08	0.15
11	A	638	606	29.09	6.10	0.50	0.66
12	A	355	338	1.14	2.57	0.28	0.43
13	A	290	276	2.49	5.62	0.67	0.80
14	A	228	217	2.52	1.55	0.70	0.82
15	A	87	82	9.19	2.23	0.74	0.85

Atom	x (Å)	y (Å)	z (Å)
C1	0.106	-0.017	0.518
C2	-0.716	-1.274	0.204
H3	0.230	0.057	1.600
Cl4	1.727	-0.267	-0.171
Cl5	-0.667	1.447	-0.057
O6	-1.798	-1.273	-0.324
H7	-0.203	-2.200	0.526

	C1	C2	H3	Cl4	Cl5	O6	H7
C1		1.5340	1.0911	1.7790	1.7527	2.4308	2.2046
C2	1.5340		2.1484	2.6686	2.7341	1.2036	1.1070
H3	1.0911	2.1484		2.3410	2.3409	3.0956	2.5371
Cl4	1.7790	2.6686	2.3410		2.9458	3.6682	2.8188
Cl5	1.7527	2.7341	2.3409	2.9458		2.9582	3.7228
O6	2.4308	1.2036	3.0956	3.6682	2.9582		2.0314
H7	2.2046	1.1070	2.5371	2.8188	3.7228	2.0314

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O6	124.796	C1	C2	H7	112.175
C2	C1	H3	108.676	C2	C1	Cl4	107.086
C2	C1	Cl5	112.413	H3	C1	Cl4	106.841
H3	C1	Cl5	108.559	Cl4	C1	Cl5	113.046
O6	C2	H7	123.028

All results from a given calculation for CHCl2CHO (dichloroacetaldehyde)

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

States and conformations

Conformer 1 (C1)

Conformer 2 (C1)

All results from a given calculation for CHCl₂CHO (dichloroacetaldehyde)