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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	-1071.441205
Energy at 298.15K	-1071.443768
HF Energy	-1070.702054
Nuclear repulsion energy	263.861497

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3246	3033	0.87
2	A'	3074	2873	43.98
3	A'	1796	1678	89.68
4	A'	1442	1347	2.66
5	A'	1266	1183	8.48
6	A'	1109	1037	23.16
7	A'	823	769	20.86
8	A'	449	419	4.09
9	A'	333	311	23.78
10	A'	267	250	2.19
11	A"	1314	1227	28.83
12	A"	1040	972	22.03
13	A"	793	741	100.40
14	A"	289	270	2.36
15	A"	73	69	7.84

Atom	x (Å)	y (Å)	z (Å)
C1	0.379	-0.024	0.000
C2	-0.172	1.391	0.000
H3	1.463	0.003	0.000
Cl4	-0.172	-0.841	1.469
Cl5	-0.172	-0.841	-1.469
O6	0.552	2.368	0.000
H7	-1.271	1.448	0.000

	C1	C2	H3	Cl4	Cl5	O6	H7
C1		1.5188	1.0842	1.7691	1.7691	2.3984	2.2114
C2	1.5188		2.1449	2.6721	2.6721	1.2159	1.1004
H3	1.0842	2.1449		2.3549	2.3549	2.5344	3.0925
Cl4	1.7691	2.6721	2.3549		2.9383	3.6028	2.9333
Cl5	1.7691	2.6721	2.3549	2.9383		3.6028	2.9333
O6	2.3984	1.2159	2.5344	3.6028	3.6028		2.0420
H7	2.2114	1.1004	3.0925	2.9333	2.9333	2.0420

All results from a given calculation for CHCl₂CHO (dichloroacetaldehyde)

using model chemistry: MP2=FULL/6-31G**

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	122.176	C1	C2	H7	114.247
C2	C1	H3	109.848	C2	C1	Cl4	108.480
C2	C1	Cl5	108.480	H3	C1	Cl4	108.864
H3	C1	Cl5	108.864	Cl4	C1	Cl5	112.286
O6	C2	H7	123.577

	hartrees
Energy at 0K	-1071.439079
Energy at 298.15K
HF Energy	-1070.699333
Nuclear repulsion energy	266.580306

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	3193	2984	4.58	76.23	0.25	0.40
2	A	3064	2863	52.65	120.16	0.30	0.46
3	A	1802	1684	76.78	7.34	0.52	0.68
4	A	1437	1343	11.98	5.24	0.60	0.75
5	A	1315	1229	17.44	6.35	0.67	0.80
6	A	1288	1204	11.49	9.12	0.75	0.86
7	A	1065	996	13.36	1.99	0.40	0.57
8	A	971	907	7.41	7.18	0.64	0.78
9	A	864	808	73.09	6.51	0.71	0.83
10	A	676	632	31.94	7.85	0.10	0.18
11	A	630	588	25.50	5.80	0.49	0.66
12	A	358	335	0.86	3.08	0.26	0.41
13	A	287	268	3.18	4.92	0.66	0.80
14	A	229	214	2.97	1.24	0.70	0.82
15	A	83	77	9.90	2.13	0.74	0.85

Atom	x (Å)	y (Å)	z (Å)
C1	0.107	-0.029	0.510
C2	-0.725	-1.268	0.181
H3	0.224	0.040	1.589
Cl4	1.732	-0.279	-0.165
Cl5	-0.650	1.447	-0.057
O6	-1.838	-1.239	-0.302
H7	-0.212	-2.205	0.445

	C1	C2	H3	Cl4	Cl5	O6	H7
C1		1.5279	1.0880	1.7777	1.7525	2.4300	2.1999
C2	1.5279		2.1435	2.6713	2.7260	1.2133	1.1009
H3	1.0880	2.1435		2.3356	2.3347	3.0763	2.5571
Cl4	1.7777	2.6713	2.3356		2.9434	3.6996	2.8035
Cl5	1.7525	2.7260	2.3347	2.9434		2.9475	3.7120
O6	2.4300	1.2133	3.0763	3.6996	2.9475		2.0337
H7	2.1999	1.1009	2.5571	2.8035	3.7120	2.0337

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O6	124.470	C1	C2	H7	112.608
C2	C1	H3	108.890	C2	C1	Cl4	107.587
C2	C1	Cl5	112.223	H3	C1	Cl4	106.689
H3	C1	Cl5	108.275	Cl4	C1	Cl5	112.972
O6	C2	H7	122.915

All results from a given calculation for CHCl2CHO (dichloroacetaldehyde)

using model chemistry: MP2=FULL/6-31G**

States and conformations

Conformer 1 (C1)

Conformer 2 (C1)

All results from a given calculation for CHCl₂CHO (dichloroacetaldehyde)