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	hartrees
Energy at 0K	-1035.399157
Energy at 298.15K	-1035.400168
HF Energy	-1035.399157
Nuclear repulsion energy	215.693331

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3001	2967	6.98
2	A'	2259	2234	102.93
3	A'	1414	1398	2.60
4	A'	1225	1211	49.94
5	A'	1112	1099	1.14
6	A'	667	660	79.15
7	A'	616	609	32.07
8	A'	416	412	2.69
9	A'	281	277	1.55
10	A'	89	88	1.24
11	A"	3046	3012	0.00
12	A"	1142	1129	0.15
13	A"	877	868	0.36
14	A"	340	336	0.02
15	A"	177	175	7.37

Atom	x (Å)	y (Å)	z (Å)
C1	1.176	0.230	0.000
C2	0.000	0.527	0.000
C3	-1.395	0.885	0.000
Cl4	2.764	-0.172	0.000
Cl5	-2.490	-0.579	0.000
H6	-1.668	1.460	0.893
H7	-1.668	1.460	-0.893

	C1	C2	C3	Cl4	Cl5	H6	H7
C1		1.2131	2.6536	1.6376	3.7546	3.2252	3.2252
C2	1.2131		1.4404	2.8507	2.7249	2.1099	2.1099
C3	2.6536	1.4404		4.2912	1.8286	1.0970	1.0970
Cl4	1.6376	2.8507	4.2912		5.2693	4.8067	4.8067
Cl5	3.7546	2.7249	1.8286	5.2693		2.3736	2.3736
H6	3.2252	2.1099	1.0970	4.8067	2.3736		1.7867
H7	3.2252	2.1099	1.0970	4.8067	2.3736	1.7867

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	179.780	C2	C1	Cl4	179.934
C2	C3	Cl5	112.385	C2	C3	H6	111.799
C2	C3	H7	111.799	Cl5	C3	H6	105.721
Cl5	C3	H7	105.721	H6	C3	H7	109.051

All results from a given calculation for CH₂ClCCCl (1,3-dichloropropyne)

using model chemistry: PBEPBEultrafine/aug-cc-pVTZ

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	0.019
2	C	0.138
3	C	-0.309
4	Cl	-0.051
5	Cl	-0.212
6	H	0.207
7	H	0.207

	x	y	z	Total
	0.829	1.508	0.000	1.721
CHELPG
AIM
ESP

	x	y	z
x	16.397	-0.353	0.000
y	-0.353	8.213	0.000
z	0.000	0.000	7.050

<r²>	305.626
(<r²>)^1/2	17.482

All results from a given calculation for CH2ClCCCl (1,3-dichloropropyne)

using model chemistry: PBEPBEultrafine/aug-cc-pVTZ

States and conformations

All results from a given calculation for CH₂ClCCCl (1,3-dichloropropyne)