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	hartrees
Energy at 0K	-1035.484170
Energy at 298.15K	-1035.485249
HF Energy	-1035.484170
Nuclear repulsion energy	216.924620

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3099	2976	9.20
2	A'	2368	2274	100.71
3	A'	1462	1404	3.05
4	A'	1302	1250	54.78
5	A'	1147	1101	0.74
6	A'	718	690	84.72
7	A'	639	614	29.22
8	A'	419	403	1.24
9	A'	288	276	1.54
10	A'	92	89	1.22
11	A"	3153	3028	0.39
12	A"	1202	1154	0.92
13	A"	912	876	1.18
14	A"	327	314	0.01
15	A"	183	176	8.69

Atom	x (Å)	y (Å)	z (Å)
C1	1.168	0.230	0.000
C2	0.000	0.509	0.000
C3	-1.395	0.868	0.000
Cl4	2.754	-0.160	0.000
Cl5	-2.480	-0.577	0.000
H6	-1.654	1.445	0.888
H7	-1.654	1.445	-0.888

	C1	C2	C3	Cl4	Cl5	H6	H7
C1		1.2011	2.6416	1.6335	3.7361	3.1986	3.1986
C2	1.2011		1.4406	2.8346	2.7071	2.0979	2.0979
C3	2.6416	1.4406		4.2751	1.8069	1.0903	1.0903
Cl4	1.6335	2.8346	4.2751		5.2509	4.7750	4.7750
Cl5	3.7361	2.7071	1.8069	5.2509		2.3575	2.3575
H6	3.1986	2.0979	1.0903	4.7750	2.3575		1.7769
H7	3.1986	2.0979	1.0903	4.7750	2.3575	1.7769

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	178.998	C2	C1	Cl4	179.633
C2	C3	Cl5	112.452	C2	C3	H6	111.223
C2	C3	H7	111.223	Cl5	C3	H6	106.273
Cl5	C3	H7	106.273	H6	C3	H7	109.142

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

using model chemistry: HSEh1PBE/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	-0.304
2	C	0.386
3	C	-0.372
4	Cl	-0.061
5	Cl	-0.071
6	H	0.210
7	H	0.210

	x	y	z	Total
	0.714	1.688	0.000	1.832
CHELPG
AIM
ESP

	x	y	z
x	13.391	-0.255	0.000
y	-0.255	5.596	0.000
z	0.000	0.000	3.964

<r²>	303.265
(<r²>)^1/2	17.415

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

using model chemistry: HSEh1PBE/6-311G**

States and conformations

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