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	hartrees
Energy at 0K	-1072.634196
Energy at 298.15K
HF Energy	-1072.371554
Nuclear repulsion energy	264.534736

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	3132	3012	5.02	81.21	0.16	0.27
2	A	2982	2868	45.57	140.60	0.27	0.43
3	A	1788	1720	127.36	18.83	0.40	0.57
4	A	1383	1330	11.75	3.17	0.31	0.47
5	A	1254	1206	10.71	2.07	0.75	0.86
6	A	1204	1158	10.81	4.95	0.67	0.80
7	A	1029	989	14.86	1.77	0.35	0.52
8	A	932	897	5.96	3.60	0.55	0.71
9	A	801	770	77.77	6.57	0.71	0.83
10	A	641	616	35.36	14.68	0.07	0.14
11	A	607	583	33.88	6.99	0.41	0.58
12	A	341	328	1.75	3.67	0.13	0.23
13	A	273	262	3.34	3.41	0.60	0.75
14	A	217	208	2.84	1.03	0.65	0.79
15	A	85	82	10.47	1.47	0.73	0.84

Atom	x (Å)	y (Å)	z (Å)
C1	0.094	-0.026	0.525
C2	-0.710	-1.290	0.198
H3	0.227	0.062	1.609
Cl4	1.744	-0.257	-0.170
Cl5	-0.683	1.457	-0.058
O6	-1.799	-1.293	-0.321
H7	-0.184	-2.222	0.498

	C1	C2	H3	Cl4	Cl5	O6	H7
C1		1.5329	1.0958	1.8055	1.7722	2.4297	2.2133
C2	1.5329		2.1676	2.6875	2.7582	1.2064	1.1113
H3	1.0958	2.1676		2.3592	2.3567	3.1095	2.5729
Cl4	1.8055	2.6875	2.3592		2.9724	3.6945	2.8324
Cl5	1.7722	2.7582	2.3567	2.9724		2.9792	3.7532
O6	2.4297	1.2064	3.1095	3.6945	2.9792		2.0350
H7	2.2133	1.1113	2.5729	2.8324	3.7532	2.0350

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O6	124.568	C1	C2	H7	112.680
C2	C1	H3	109.981	C2	C1	Cl4	106.942
C2	C1	Cl5	112.939	H3	C1	Cl4	106.219
H3	C1	Cl5	108.188	Cl4	C1	Cl5	112.360
O6	C2	H7	122.751

All results from a given calculation for CHCl₂CHO (dichloroacetaldehyde)

using model chemistry: B2PLYP=FULL/aug-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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All results from a given calculation for CHCl2CHO (dichloroacetaldehyde)

using model chemistry: B2PLYP=FULL/aug-cc-pVDZ

States and conformations

Conformer 1 (C1)

Conformer 2 (C1)

All results from a given calculation for CHCl₂CHO (dichloroacetaldehyde)