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	hartrees
Energy at 0K	-1065.681755
Energy at 298.15K	-1065.684434
HF Energy	-1065.681755
Nuclear repulsion energy	263.235915

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3374	3065	2.03
2	A'	3245	2948	29.28
3	A'	1931	1754	127.95
4	A'	1543	1401	5.18
5	A'	1356	1232	7.68
6	A'	1088	989	35.78
7	A'	828	752	29.39
8	A'	458	416	5.60
9	A'	349	317	29.05
10	A'	279	253	1.22
11	A"	1372	1246	23.54
12	A"	1148	1043	22.15
13	A"	764	694	111.72
14	A"	316	287	3.00
15	A"	88	80	12.60

Atom	x (Å)	y (Å)	z (Å)
C1	0.330	0.211	0.000
C2	-0.922	1.073	0.000
H3	1.209	0.825	0.000
Cl4	0.330	-0.800	1.471
Cl5	0.330	-0.800	-1.471
O6	-0.881	2.273	0.000
H7	-1.839	0.500	0.000

	C1	C2	H3	Cl4	Cl5	O6	H7
C1		1.5204	1.0721	1.7848	1.7848	2.3916	2.1886
C2	1.5204		2.1458	2.6907	2.6907	1.2011	1.0808
H3	1.0721	2.1458		2.3615	2.3615	2.5429	3.0655
Cl4	1.7848	2.6907	2.3615		2.9414	3.6160	2.9259
Cl5	1.7848	2.6907	2.3615	2.9414		3.6160	2.9259
O6	2.3916	1.2011	2.5429	3.6160	3.6160		2.0152
H7	2.1886	1.0808	3.0655	2.9259	2.9259	2.0152

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O6	122.557	C1	C2	H7	113.492
C2	C1	H3	110.534	C2	C1	Cl4	108.731
C2	C1	Cl5	108.731	H3	C1	Cl4	108.932
H3	C1	Cl5	108.932	Cl4	C1	Cl5	110.981
O6	C2	H7	123.951

All results from a given calculation for CHCl₂CHO (dichloroacetaldehyde)

using model chemistry: ROHF/3-21G*

States and conformations

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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Number	Element	Mulliken
1	C	-0.551
2	C	0.394
3	H	0.347
4	Cl	0.025
5	Cl	0.025
6	O	-0.482
7	H	0.241

	x	y	z	Total
	-0.000	-0.682	0.000	0.682
CHELPG
AIM
ESP

<r²>	193.570
(<r²>)^1/2	13.913

All results from a given calculation for CHCl2CHO (dichloroacetaldehyde)

using model chemistry: ROHF/3-21G*

States and conformations

All results from a given calculation for CHCl₂CHO (dichloroacetaldehyde)