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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	-1071.431934
Energy at 298.15K	-1071.434470
HF Energy	-1070.699001
Nuclear repulsion energy	262.925044

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3202	3049	0.89
2	A'	3036	2892	41.29
3	A'	1835	1748	118.00
4	A'	1435	1367	3.72
5	A'	1264	1203	8.90
6	A'	1106	1053	22.49
7	A'	818	779	23.42
8	A'	448	426	4.61
9	A'	335	319	25.06
10	A'	265	252	2.11
11	A"	1308	1246	28.39
12	A"	1031	982	22.21
13	A"	784	747	97.32
14	A"	287	274	2.45
15	A"	71	68	8.97

Atom	x (Å)	y (Å)	z (Å)
C1	0.381	-0.021	0.000
C2	-0.173	1.401	0.000
H3	1.471	0.006	0.000
Cl4	-0.173	-0.845	1.474
Cl5	-0.173	-0.845	-1.474
O6	0.553	2.372	0.000
H7	-1.277	1.467	0.000

	C1	C2	H3	Cl4	Cl5	O6	H7
C1		1.5255	1.0898	1.7778	1.7778	2.3985	2.2279
C2	1.5255		2.1553	2.6866	2.6866	1.2124	1.1062
H3	1.0898	2.1553		2.3663	2.3663	2.5369	3.1119
Cl4	1.7778	2.6866	2.3663		2.9488	3.6123	2.9565
Cl5	1.7778	2.6866	2.3663	2.9488		3.6123	2.9565
O6	2.3985	1.2124	2.5369	3.6123	3.6123		2.0416
H7	2.2279	1.1062	3.1119	2.9565	2.9565	2.0416

All results from a given calculation for CHCl₂CHO (dichloroacetaldehyde)

using model chemistry: QCISD/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	121.914	C1	C2	H7	114.739
C2	C1	H3	109.873	C2	C1	Cl4	108.603
C2	C1	Cl5	108.603	H3	C1	Cl4	108.841
H3	C1	Cl5	108.841	Cl4	C1	Cl5	112.066
O6	C2	H7	123.346

	hartrees
Energy at 0K	-1071.429748
Energy at 298.15K
HF Energy	-1070.696232
Nuclear repulsion energy	265.615032

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3149	2999	4.41
2	A	3023	2879	48.86
3	A	1842	1754	99.40
4	A	1434	1366	12.84
5	A	1319	1256	14.64
6	A	1291	1229	12.92
7	A	1061	1011	12.75
8	A	968	922	6.87
9	A	860	819	72.22
10	A	672	640	33.03
11	A	622	593	26.28
12	A	359	342	0.85
13	A	285	271	3.39
14	A	229	218	3.19
15	A	79	75	11.47

Atom	x (Å)	y (Å)	z (Å)
C1	0.104	-0.036	0.509
C2	-0.738	-1.272	0.167
H3	0.216	0.031	1.595
Cl4	1.740	-0.287	-0.162
Cl5	-0.642	1.456	-0.058
O6	-1.857	-1.230	-0.291
H7	-0.223	-2.224	0.400

	C1	C2	H3	Cl4	Cl5	O6	H7
C1		1.5337	1.0937	1.7859	1.7618	2.4306	2.2150
C2	1.5337		2.1552	2.6862	2.7389	1.2098	1.1070
H3	1.0937	2.1552		2.3473	2.3448	3.0722	2.5894
Cl4	1.7859	2.6862	2.3473		2.9532	3.7203	2.8145
Cl5	1.7618	2.7389	2.3448	2.9532		2.9569	3.7320
O6	2.4306	1.2098	3.0722	3.7203	2.9569		2.0332
H7	2.2150	1.1070	2.5894	2.8145	3.7320	2.0332

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O6	124.309	C1	C2	H7	113.030
C2	C1	H3	109.078	C2	C1	Cl4	107.791
C2	C1	Cl5	112.241	H3	C1	Cl4	106.728
H3	C1	Cl5	108.117	Cl4	C1	Cl5	112.698
O6	C2	H7	122.651

All results from a given calculation for CHCl2CHO (dichloroacetaldehyde)

using model chemistry: QCISD/6-31G*

States and conformations

Conformer 1 (C1)

Conformer 2 (C1)

All results from a given calculation for CHCl₂CHO (dichloroacetaldehyde)