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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	-1071.525950
Energy at 298.15K	-1071.528543
HF Energy	-1070.785056
Nuclear repulsion energy	263.827661

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3200	3041	1.40
2	A'	3023	2872	45.67
3	A'	1787	1699	103.89
4	A'	1433	1362	3.17
5	A'	1260	1198	10.20
6	A'	1095	1041	27.59
7	A'	820	779	20.17
8	A'	449	427	4.96
9	A'	335	319	21.51
10	A'	269	256	2.01
11	A"	1318	1252	23.73
12	A"	1033	981	26.98
13	A"	786	747	108.39
14	A"	295	280	2.96
15	A"	84	79	7.61

Atom	x (Å)	y (Å)	z (Å)
C1	0.385	-0.025	0.000
C2	-0.171	1.396	0.000
H3	1.472	0.005	0.000
Cl4	-0.171	-0.841	1.472
Cl5	-0.171	-0.841	-1.472
O6	0.542	2.365	0.000
H7	-1.277	1.448	0.000

	C1	C2	H3	Cl4	Cl5	O6	H7
C1		1.5266	1.0880	1.7725	1.7725	2.3958	2.2211
C2	1.5266		2.1534	2.6785	2.6785	1.2030	1.1072
H3	1.0880	2.1534		2.3631	2.3631	2.5370	3.1052
Cl4	1.7725	2.6785	2.3631		2.9443	3.5996	2.9380
Cl5	1.7725	2.6785	2.3631	2.9443		3.5996	2.9380
O6	2.3958	1.2030	2.5370	3.5996	3.5996		2.0373
H7	2.2211	1.1072	3.1052	2.9380	2.9380	2.0373

All results from a given calculation for CHCl₂CHO (dichloroacetaldehyde)

using model chemistry: MP2/6-311G*

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	122.287	C1	C2	H7	114.031
C2	C1	H3	109.757	C2	C1	Cl4	108.330
C2	C1	Cl5	108.330	H3	C1	Cl4	109.045
H3	C1	Cl5	109.045	Cl4	C1	Cl5	112.308
O6	C2	H7	123.681

	hartrees
Energy at 0K	-1071.523000
Energy at 298.15K
HF Energy	-1070.781858
Nuclear repulsion energy	266.532424

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	3150	2993	5.63	77.00	0.23	0.37
2	A	3009	2859	59.06	139.77	0.31	0.47
3	A	1797	1708	92.30	8.82	0.63	0.77
4	A	1427	1356	13.80	4.53	0.48	0.65
5	A	1314	1249	18.92	6.07	0.65	0.79
6	A	1280	1216	10.37	6.86	0.73	0.85
7	A	1052	1000	18.43	1.97	0.39	0.56
8	A	959	912	7.51	6.17	0.65	0.79
9	A	853	811	76.55	6.95	0.73	0.85
10	A	669	635	29.48	7.98	0.08	0.14
11	A	639	607	31.00	6.25	0.50	0.67
12	A	355	338	1.37	2.54	0.28	0.43
13	A	290	276	2.70	5.73	0.66	0.80
14	A	229	218	2.51	1.55	0.70	0.82
15	A	86	82	9.64	2.24	0.74	0.85

Atom	x (Å)	y (Å)	z (Å)
C1	0.105	-0.016	0.521
C2	-0.711	-1.275	0.207
H3	0.235	0.066	1.602
Cl4	1.727	-0.262	-0.172
Cl5	-0.673	1.445	-0.057
O6	-1.791	-1.279	-0.326
H7	-0.201	-2.203	0.529

	C1	C2	H3	Cl4	Cl5	O6	H7
C1		1.5332	1.0916	1.7807	1.7538	2.4308	2.2086
C2	1.5332		2.1541	2.6675	2.7334	1.2042	1.1066
H3	1.0916	2.1541		2.3415	2.3406	3.1032	2.5482
Cl4	1.7807	2.6675	2.3415		2.9473	3.6654	2.8250
Cl5	1.7538	2.7334	2.3406	2.9473		2.9569	3.7252
O6	2.4308	1.2042	3.1032	3.6654	2.9569		2.0275
H7	2.2086	1.1066	2.5482	2.8250	3.7252	2.0275

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O6	124.813	C1	C2	H7	112.578
C2	C1	H3	109.143	C2	C1	Cl4	106.976
C2	C1	Cl5	112.351	H3	C1	Cl4	106.743
H3	C1	Cl5	108.437	Cl4	C1	Cl5	112.995
O6	C2	H7	122.609

All results from a given calculation for CHCl2CHO (dichloroacetaldehyde)

using model chemistry: MP2/6-311G*

States and conformations

Conformer 1 (C1)

Conformer 2 (C1)

All results from a given calculation for CHCl₂CHO (dichloroacetaldehyde)