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State	Conformation	minimum conformation	conformer description	state description
1	1	no	C1	¹A
1	2	yes	C1	¹A

	hartrees
Energy at 0K	-1066.283878
Energy at 298.15K	-1066.286341
HF Energy	-1065.677957
Nuclear repulsion energy	260.046736

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3213	3046	0.34
2	A'	3041	2883	43.84
3	A'	1629	1544	46.28
4	A'	1455	1379	0.91
5	A'	1256	1190	6.27
6	A'	1004	952	34.22
7	A'	777	737	16.34
8	A'	425	403	3.52
9	A'	319	303	22.26
10	A'	262	248	1.49
11	A"	1300	1233	20.25
12	A"	1044	990	22.13
13	A"	711	674	101.11
14	A"	288	273	1.98
15	A"	80	76	7.48

Atom	x (Å)	y (Å)	z (Å)
C1	0.341	0.211	0.000
C2	-0.938	1.067	0.000
H3	1.225	0.842	0.000
Cl4	0.341	-0.807	1.482
Cl5	0.341	-0.807	-1.482
O6	-0.922	2.310	0.000
H7	-1.852	0.456	0.000

	C1	C2	H3	Cl4	Cl5	O6	H7
C1		1.5389	1.0870	1.7978	1.7978	2.4498	2.2061
C2	1.5389		2.1748	2.7098	2.7098	1.2429	1.0989
H3	1.0870	2.1748		2.3874	2.3874	2.6009	3.1010
Cl4	1.7978	2.7098	2.3874		2.9643	3.6750	2.9325
Cl5	1.7978	2.7098	2.3874	2.9643		3.6750	2.9325
O6	2.4498	1.2429	2.6009	3.6750	3.6750		2.0733
H7	2.2061	1.0989	3.1010	2.9325	2.9325	2.0733

All results from a given calculation for CHCl₂CHO (dichloroacetaldehyde)

using model chemistry: MP2=FULL/3-21G*

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	123.089	C1	C2	H7	112.445
C2	C1	H3	110.653	C2	C1	Cl4	108.356
C2	C1	Cl5	108.356	H3	C1	Cl4	109.209
H3	C1	Cl5	109.209	Cl4	C1	Cl5	111.056
O6	C2	H7	124.466

	hartrees
Energy at 0K	-1066.284039
Energy at 298.15K
HF Energy	-1065.677152
Nuclear repulsion energy	263.335077

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	3173	3008	2.38	70.91	0.27	0.42
2	A	3028	2870	49.22	116.48	0.30	0.46
3	A	1630	1545	36.98	1.79	0.73	0.84
4	A	1447	1372	6.59	7.30	0.71	0.83
5	A	1298	1230	12.01	6.14	0.72	0.84
6	A	1287	1220	12.45	11.62	0.74	0.85
7	A	1038	984	11.75	5.40	0.51	0.68
8	A	933	884	19.02	3.72	0.75	0.86
9	A	800	759	58.81	6.38	0.74	0.85
10	A	641	608	32.70	9.66	0.11	0.19
11	A	612	580	34.43	7.97	0.49	0.66
12	A	352	334	1.78	3.59	0.25	0.40
13	A	277	262	2.85	5.71	0.64	0.78
14	A	228	216	2.82	1.27	0.69	0.82
15	A	106	100	8.83	2.14	0.74	0.85

Atom	x (Å)	y (Å)	z (Å)
C1	0.114	-0.032	0.540
C2	-0.725	-1.283	0.195
H3	0.245	0.055	1.619
Cl4	1.758	-0.268	-0.174
Cl5	-0.672	1.448	-0.058
O6	-1.854	-1.251	-0.318
H7	-0.200	-2.211	0.464

	C1	C2	H3	Cl4	Cl5	O6	H7
C1		1.5448	1.0903	1.8077	1.7792	2.4685	2.2025
C2	1.5448		2.1815	2.7070	2.7423	1.2405	1.0999
H3	1.0903	2.1815		2.3679	2.3652	3.1407	2.5819
Cl4	1.8077	2.7070	2.3679		2.9769	3.7455	2.8305
Cl5	1.7792	2.7423	2.3652	2.9769		2.9570	3.7255
O6	2.4685	1.2405	3.1407	3.7455	2.9570		2.0663
H7	2.2025	1.0999	2.5819	2.8305	3.7255	2.0663

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O6	124.456	C1	C2	H7	111.663
C2	C1	H3	110.574	C2	C1	Cl4	107.433
C2	C1	Cl5	110.981	H3	C1	Cl4	106.970
H3	C1	Cl5	108.635	Cl4	C1	Cl5	112.180
O6	C2	H7	123.880

All results from a given calculation for CHCl2CHO (dichloroacetaldehyde)

using model chemistry: MP2=FULL/3-21G*

States and conformations

Conformer 1 (C1)

Conformer 2 (C1)

All results from a given calculation for CHCl₂CHO (dichloroacetaldehyde)