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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	-1071.506671
Energy at 298.15K	-1071.509239
HF Energy	-1070.756261
Nuclear repulsion energy	262.286902

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3194	3056	1.28
2	A'	3026	2895	43.71
3	A'	1875	1794	120.45
4	A'	1417	1355	4.93
5	A'	1234	1181	10.33
6	A'	1101	1053	20.20
7	A'	810	775	23.45
8	A'	446	427	4.51
9	A'	330	315	22.69
10	A'	261	250	1.81
11	A"	1261	1206	26.02
12	A"	1029	985	19.30
13	A"	780	746	92.75
14	A"	290	278	2.32
15	A"	84	80	7.36

Atom	x (Å)	y (Å)	z (Å)
C1	0.388	-0.017	0.000
C2	-0.172	1.407	0.000
H3	1.486	0.004	0.000
Cl4	-0.172	-0.847	1.479
Cl5	-0.172	-0.847	-1.479
O6	0.542	2.376	0.000
H7	-1.286	1.459	0.000

	C1	C2	H3	Cl4	Cl5	O6	H7
C1		1.5307	1.0979	1.7859	1.7859	2.3984	2.2328
C2	1.5307		2.1721	2.6962	2.6962	1.2036	1.1159
H3	1.0979	2.1721		2.3791	2.3791	2.5531	3.1314
Cl4	1.7859	2.6962	2.3791		2.9575	3.6176	2.9580
Cl5	1.7859	2.6962	2.3791	2.9575		3.6176	2.9580
O6	2.3984	1.2036	2.5531	3.6176	3.6176		2.0456
H7	2.2328	1.1159	3.1314	2.9580	2.9580	2.0456

All results from a given calculation for CHCl₂CHO (dichloroacetaldehyde)

using model chemistry: CCD/cc-pVDZ

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	122.147	C1	C2	H7	114.142
C2	C1	H3	110.361	C2	C1	Cl4	108.525
C2	C1	Cl5	108.525	H3	C1	Cl4	108.820
H3	C1	Cl5	108.820	Cl4	C1	Cl5	111.791
O6	C2	H7	123.711

	hartrees
Energy at 0K	-1071.504360
Energy at 298.15K
HF Energy	-1070.753341
Nuclear repulsion energy	265.018646

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3147	3011	5.18
2	A	3011	2881	55.76
3	A	1885	1803	106.59
4	A	1416	1354	15.91
5	A	1290	1234	10.74
6	A	1245	1191	14.15
7	A	1057	1011	11.10
8	A	958	917	5.19
9	A	857	820	67.82
10	A	662	633	30.57
11	A	630	603	29.20
12	A	353	337	0.91
13	A	280	268	3.05
14	A	226	216	2.69
15	A	92	88	9.25

Atom	x (Å)	y (Å)	z (Å)
C1	0.102	-0.030	0.520
C2	-0.727	-1.284	0.189
H3	0.227	0.048	1.611
Cl4	1.741	-0.268	-0.168
Cl5	-0.667	1.456	-0.057
O6	-1.816	-1.266	-0.315
H7	-0.204	-2.227	0.480

	C1	C2	H3	Cl4	Cl5	O6	H7
C1		1.5386	1.1015	1.7941	1.7700	2.4298	2.2179
C2	1.5386		2.1696	2.6931	2.7514	1.2006	1.1168
H3	1.1015	2.1696		2.3582	2.3589	3.1007	2.5770
Cl4	1.7941	2.6931	2.3582		2.9641	3.6982	2.8358
Cl5	1.7700	2.7514	2.3589	2.9641		2.9660	3.7503
O6	2.4298	1.2006	3.1007	3.6982	2.9660		2.0383
H7	2.2179	1.1168	2.5770	2.8358	3.7503	2.0383

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O6	124.547	C1	C2	H7	112.311
C2	C1	H3	109.412	C2	C1	Cl4	107.570
C2	C1	Cl5	112.334	H3	C1	Cl4	106.601
H3	C1	Cl5	108.207	Cl4	C1	Cl5	112.536
O6	C2	H7	123.140

All results from a given calculation for CHCl2CHO (dichloroacetaldehyde)

using model chemistry: CCD/cc-pVDZ

States and conformations

Conformer 1 (C1)

Conformer 2 (C1)

All results from a given calculation for CHCl₂CHO (dichloroacetaldehyde)