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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	-181.450318
Energy at 298.15K	-181.452692
HF Energy	-181.073111
Nuclear repulsion energy	124.727985

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3210	3092	2.12
2	A'	3076	2962	45.47
3	A'	1571	1513	54.35
4	A'	1410	1358	3.58
5	A'	1260	1213	13.11
6	A'	1068	1029	18.33
7	A'	741	713	19.08
8	A'	405	390	5.48
9	A'	314	303	28.35
10	A'	243	234	1.65
11	A"	1264	1217	16.57
12	A"	1013	975	27.02
13	A"	675	650	76.14
14	A"	279	269	3.91
15	A"	86	83	11.96

Atom	x (Å)	y (Å)	z (Å)
C1	0.402	0.010	0.000
C2	-0.179	1.434	0.000
H3	1.497	0.009	0.000
Cl4	-0.179	-0.876	1.544
Cl5	-0.179	-0.876	-1.544
O6	0.569	2.453	0.000
H7	-1.284	1.501	0.000

	C1	C2	H3	Cl4	Cl5	O6	H7
C1		1.5380	1.0950	1.8725	1.8725	2.4483	2.2508
C2	1.5380		2.2003	2.7783	2.7783	1.2641	1.1062
H3	1.0950	2.2003		2.4448	2.4448	2.6142	3.1559
Cl4	1.8725	2.7783	2.4448		3.0872	3.7449	3.0422
Cl5	1.8725	2.7783	2.4448	3.0872		3.7449	3.0422
O6	2.4483	1.2641	2.6142	3.7449	3.7449		2.0822
H7	2.2508	1.1062	3.1559	3.0422	3.0422	2.0822

All results from a given calculation for CHCl₂CHO (dichloroacetaldehyde)

using model chemistry: MP2/LANL2DZ

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	121.490	C1	C2	H7	115.728
C2	C1	H3	112.279	C2	C1	Cl4	108.703
C2	C1	Cl5	108.703	H3	C1	Cl4	108.068
H3	C1	Cl5	108.068	Cl4	C1	Cl5	111.042
O6	C2	H7	122.782

	hartrees
Energy at 0K	-181.446856
Energy at 298.15K
HF Energy	-181.068943
Nuclear repulsion energy	125.558992

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	3166	3049	7.30	90.39	0.17	0.29
2	A	3045	2933	53.26	129.50	0.26	0.42
3	A	1574	1516	64.64	3.45	0.37	0.54
4	A	1415	1362	7.96	7.94	0.61	0.76
5	A	1273	1226	9.71	5.37	0.75	0.86
6	A	1249	1203	8.86	9.92	0.68	0.81
7	A	1023	985	14.76	1.12	0.37	0.54
8	A	933	898	4.02	6.17	0.65	0.79
9	A	776	747	46.86	9.48	0.73	0.84
10	A	593	571	17.71	15.19	0.05	0.10
11	A	583	561	45.45	12.12	0.73	0.84
12	A	332	320	1.97	5.60	0.28	0.44
13	A	257	247	4.03	8.34	0.65	0.79
14	A	213	205	2.45	2.63	0.72	0.84
15	A	85	82	14.98	2.23	0.73	0.85

Atom	x (Å)	y (Å)	z (Å)
C1	0.087	-0.042	0.548
C2	-0.688	-1.339	0.211
H3	0.228	0.063	1.632
Cl4	1.819	-0.223	-0.175
Cl5	-0.754	1.489	-0.060
O6	-1.821	-1.381	-0.339
H7	-0.147	-2.257	0.516

	C1	C2	H3	Cl4	Cl5	O6	H7
C1		1.5480	1.0979	1.8860	1.8496	2.4940	2.2271
C2	1.5480		2.1962	2.7718	2.8417	1.2598	1.1085
H3	1.0979	2.1962		2.4240	2.4211	3.1888	2.6009
Cl4	1.8860	2.7718	2.4240		3.0930	3.8240	2.9118
Cl5	1.8496	2.8417	2.4211	3.0930		3.0750	3.8381
O6	2.4940	1.2598	3.1888	3.8240	3.0750		2.0738
H7	2.2271	1.1085	2.6009	2.9118	3.8381	2.0738

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O6	124.990	C1	C2	H7	112.891
C2	C1	H3	111.066	C2	C1	Cl4	107.231
C2	C1	Cl5	113.222	H3	C1	Cl4	105.598
H3	C1	Cl5	107.708	Cl4	C1	Cl5	111.779
O6	C2	H7	122.115

All results from a given calculation for CHCl2CHO (dichloroacetaldehyde)

using model chemistry: MP2/LANL2DZ

States and conformations

Conformer 1 (C1)

Conformer 2 (C1)

All results from a given calculation for CHCl₂CHO (dichloroacetaldehyde)