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	hartrees
Energy at 0K	-1035.892833
Energy at 298.15K	-1035.893919
HF Energy	-1035.892833
Nuclear repulsion energy	216.928063

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3106	2971	9.48
2	A'	2371	2269	99.75
3	A'	1467	1403	2.90
4	A'	1306	1250	55.84
5	A'	1146	1096	0.62
6	A'	719	688	84.26
7	A'	639	611	29.42
8	A'	420	402	1.17
9	A'	288	276	1.56
10	A'	93	89	1.21
11	A"	3160	3023	0.45
12	A"	1206	1154	0.96
13	A"	915	875	1.11
14	A"	329	315	0.01
15	A"	183	175	8.70

Atom	x (Å)	y (Å)	z (Å)
C1	1.168	0.231	0.000
C2	0.000	0.508	0.000
C3	-1.396	0.866	0.000
Cl4	2.755	-0.157	0.000
Cl5	-2.480	-0.579	0.000
H6	-1.654	1.442	0.888
H7	-1.654	1.442	-0.888

	C1	C2	C3	Cl4	Cl5	H6	H7
C1		1.2002	2.6411	1.6339	3.7365	3.1968	3.1968
C2	1.2002		1.4410	2.8341	2.7077	2.0970	2.0970
C3	2.6411	1.4410		4.2750	1.8070	1.0890	1.0890
Cl4	1.6339	2.8341	4.2750		5.2520	4.7736	4.7736
Cl5	3.7365	2.7077	1.8070	5.2520		2.3567	2.3567
H6	3.1968	2.0970	1.0890	4.7736	2.3567		1.7752
H7	3.1968	2.0970	1.0890	4.7736	2.3567	1.7752

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	178.945	C2	C1	Cl4	179.632
C2	C3	Cl5	112.466	C2	C3	H6	111.196
C2	C3	H7	111.196	Cl5	C3	H6	106.271
Cl5	C3	H7	106.271	H6	C3	H7	109.188

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

using model chemistry: mPW1PW91/6-311G**

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	-0.300
2	C	0.380
3	C	-0.366
4	Cl	-0.062
5	Cl	-0.071
6	H	0.210
7	H	0.210

	x	y	z	Total
	0.702	1.687	0.000	1.827
CHELPG
AIM
ESP

	x	y	z
x	13.322	-0.238	0.000
y	-0.238	5.576	0.000
z	0.000	0.000	3.952

<r²>	303.257
(<r²>)^1/2	17.414

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

using model chemistry: mPW1PW91/6-311G**

States and conformations

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