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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	-1071.423122
Energy at 298.15K	-1071.425689
HF Energy	-1070.707403
Nuclear repulsion energy	263.569812

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3234	3042	0.96
2	A'	3080	2897	34.01
3	A'	1764	1659	112.04
4	A'	1428	1343	1.24
5	A'	1261	1186	9.45
6	A'	1108	1042	21.49
7	A'	819	771	18.94
8	A'	448	422	4.13
9	A'	336	316	23.59
10	A'	266	250	2.10
11	A"	1309	1231	27.05
12	A"	1035	973	27.33
13	A"	787	741	99.57
14	A"	289	271	3.02
15	A"	76	71	9.48

Atom	x (Å)	y (Å)	z (Å)
C1	0.382	-0.024	0.000
C2	-0.173	1.389	0.000
H3	1.467	0.003	0.000
Cl4	-0.173	-0.841	1.471
Cl5	-0.173	-0.841	-1.471
O6	0.553	2.370	0.000
H7	-1.271	1.456	0.000

	C1	C2	H3	Cl4	Cl5	O6	H7
C1		1.5187	1.0858	1.7714	1.7714	2.4010	2.2189
C2	1.5187		2.1476	2.6719	2.6719	1.2204	1.1005
H3	1.0858	2.1476		2.3592	2.3592	2.5380	3.1001
Cl4	1.7714	2.6719	2.3592		2.9411	3.6063	2.9403
Cl5	1.7714	2.6719	2.3592	2.9411		3.6063	2.9403
O6	2.4010	1.2204	2.5380	3.6063	3.6063		2.0408
H7	2.2189	1.1005	3.1001	2.9403	2.9403	2.0408

All results from a given calculation for CHCl₂CHO (dichloroacetaldehyde)

using model chemistry: MP2/6-31+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	122.086	C1	C2	H7	114.874
C2	C1	H3	109.980	C2	C1	Cl4	108.360
C2	C1	Cl5	108.360	H3	C1	Cl4	108.944
H3	C1	Cl5	108.944	Cl4	C1	Cl5	112.237
O6	C2	H7	123.040

	hartrees
Energy at 0K	-1071.420220
Energy at 298.15K
HF Energy	-1070.703921
Nuclear repulsion energy	266.139991

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	3178	2989	5.06	80.85	0.19	0.32
2	A	3067	2884	44.24	126.67	0.30	0.46
3	A	1774	1668	95.61	12.37	0.39	0.56
4	A	1426	1341	10.88	4.18	0.43	0.60
5	A	1306	1229	18.39	4.58	0.63	0.77
6	A	1276	1201	9.11	6.29	0.75	0.86
7	A	1062	999	14.53	2.18	0.37	0.54
8	A	966	909	6.37	5.99	0.60	0.75
9	A	858	807	74.28	7.07	0.69	0.81
10	A	674	634	30.55	9.36	0.09	0.16
11	A	622	585	25.50	5.20	0.59	0.74
12	A	359	338	0.88	3.70	0.19	0.32
13	A	286	269	3.17	3.91	0.69	0.81
14	A	226	213	3.33	1.12	0.68	0.81
15	A	79	74	11.67	1.94	0.74	0.85

Atom	x (Å)	y (Å)	z (Å)
C1	0.104	-0.031	0.507
C2	-0.733	-1.265	0.171
H3	0.215	0.030	1.589
Cl4	1.733	-0.291	-0.162
Cl5	-0.636	1.456	-0.057
O6	-1.858	-1.230	-0.292
H7	-0.222	-2.210	0.413

	C1	C2	H3	Cl4	Cl5	O6	H7
C1		1.5283	1.0900	1.7799	1.7543	2.4339	2.2052
C2	1.5283		2.1414	2.6723	2.7324	1.2171	1.1012
H3	1.0900	2.1414		2.3401	2.3386	3.0695	2.5673
Cl4	1.7799	2.6723	2.3401		2.9454	3.7138	2.7995
Cl5	1.7543	2.7324	2.3386	2.9454		2.9598	3.7193
O6	2.4339	1.2171	3.0695	3.7138	2.9598		2.0334
H7	2.2052	1.1012	2.5673	2.7995	3.7193	2.0334

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O6	124.487	C1	C2	H7	112.986
C2	C1	H3	108.585	C2	C1	Cl4	107.516
C2	C1	Cl5	112.504	H3	C1	Cl4	106.777
H3	C1	Cl5	108.338	Cl4	C1	Cl5	112.894
O6	C2	H7	122.514

All results from a given calculation for CHCl2CHO (dichloroacetaldehyde)

using model chemistry: MP2/6-31+G**

States and conformations

Conformer 1 (C1)

Conformer 2 (C1)

All results from a given calculation for CHCl₂CHO (dichloroacetaldehyde)