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	hartrees
Energy at 0K	-1070.787549
Energy at 298.15K	-1070.790291
HF Energy	-1070.787549
Nuclear repulsion energy	264.897982

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3372	2885	2.65
2	A'	3204	2741	43.16
3	A'	2034	1740	240.65
4	A'	1538	1316	11.36
5	A'	1357	1161	18.77
6	A'	1163	995	27.97
7	A'	859	735	36.29
8	A'	473	405	7.60
9	A'	357	306	28.91
10	A'	281	240	1.97
11	A"	1390	1189	38.45
12	A"	1139	974	19.12
13	A"	812	695	147.11
14	A"	308	263	3.32
15	A"	92	79	12.24

Atom	x (Å)	y (Å)	z (Å)
C1	0.381	-0.010	0.000
C2	-0.169	1.407	0.000
H3	1.453	0.006	0.000
Cl4	-0.169	-0.842	1.466
Cl5	-0.169	-0.842	-1.466
O6	0.537	2.345	0.000
H7	-1.258	1.480	0.000

	C1	C2	H3	Cl4	Cl5	O6	H7
C1		1.5204	1.0727	1.7731	1.7731	2.3610	2.2149
C2	1.5204		2.1437	2.6848	2.6848	1.1745	1.0911
H3	1.0727	2.1437		2.3456	2.3456	2.5123	3.0859
Cl4	1.7731	2.6848	2.3456		2.9327	3.5788	2.9540
Cl5	1.7731	2.6848	2.3456	2.9327		3.5788	2.9540
O6	2.3610	1.1745	2.5123	3.5788	3.5788		1.9928
H7	2.2149	1.0911	3.0859	2.9540	2.9540	1.9928

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O6	121.821	C1	C2	H7	115.031
C2	C1	H3	110.327	C2	C1	Cl4	108.968
C2	C1	Cl5	108.968	H3	C1	Cl4	108.498
H3	C1	Cl5	108.498	Cl4	C1	Cl5	111.580
O6	C2	H7	123.148

All results from a given calculation for CHCl₂CHO (dichloroacetaldehyde)

using model chemistry: ROHF/6-311G*

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	-0.423
2	C	0.271
3	H	0.330
4	Cl	-0.029
5	Cl	-0.029
6	O	-0.339
7	H	0.218

	x	y	z	Total
	-0.449	-0.560	0.000	0.718
CHELPG
AIM
ESP

<r²>	191.497
(<r²>)^1/2	13.838

All results from a given calculation for CHCl2CHO (dichloroacetaldehyde)

using model chemistry: ROHF/6-311G*

States and conformations

All results from a given calculation for CHCl₂CHO (dichloroacetaldehyde)