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	hartrees
Energy at 0K	-1035.491447
Energy at 298.15K	-1035.492540
HF Energy	-1035.491447
Nuclear repulsion energy	216.705143

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3101	2977	7.52
2	A'	2367	2272	94.33
3	A'	1468	1409	3.38
4	A'	1297	1245	53.09
5	A'	1137	1092	0.53
6	A'	721	693	76.45
7	A'	634	608	29.70
8	A'	430	413	0.85
9	A'	287	276	1.39
10	A'	92	88	1.27
11	A"	3154	3028	0.07
12	A"	1193	1145	0.52
13	A"	913	877	0.34
14	A"	337	324	0.14
15	A"	181	173	9.21

Atom	x (Å)	y (Å)	z (Å)
C1	1.165	0.230	0.000
C2	0.000	0.519	0.000
C3	-1.395	0.874	0.000
Cl4	2.755	-0.168	0.000
Cl5	-2.480	-0.575	0.000
H6	-1.654	1.451	0.887
H7	-1.654	1.451	-0.887

	C1	C2	C3	Cl4	Cl5	H6	H7
C1		1.2003	2.6397	1.6394	3.7325	3.1981	3.1981
C2	1.2003		1.4394	2.8396	2.7103	2.0961	2.0961
C3	2.6397	1.4394		4.2791	1.8108	1.0895	1.0895
Cl4	1.6394	2.8396	4.2791		5.2507	4.7807	4.7807
Cl5	3.7325	2.7103	1.8108	5.2507		2.3613	2.3613
H6	3.1981	2.0961	1.0895	4.7807	2.3613		1.7741
H7	3.1981	2.0961	1.0895	4.7807	2.3613	1.7741

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	179.618	C2	C1	Cl4	179.876
C2	C3	Cl5	112.495	C2	C3	H6	111.209
C2	C3	H7	111.209	Cl5	C3	H6	106.331
Cl5	C3	H7	106.331	H6	C3	H7	109.009

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

using model chemistry: HSEh1PBE/TZVP

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	-0.242
2	C	0.292
3	C	-0.314
4	Cl	0.013
5	Cl	-0.115
6	H	0.183
7	H	0.183

	x	y	z	Total
	0.674	1.631	0.000	1.765
CHELPG
AIM
ESP

	x	y	z
x	13.400	-0.342	0.000
y	-0.342	6.069	0.000
z	0.000	0.000	4.729

<r²>	303.189
(<r²>)^1/2	17.412

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

using model chemistry: HSEh1PBE/TZVP

States and conformations

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