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	hartrees
Energy at 0K	-1030.596852
Energy at 298.15K	-1030.598261
HF Energy	-1030.596852
Nuclear repulsion energy	216.341779

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3113	2988	4.52
2	A'	2400	2303	80.99
3	A'	1522	1461	4.93
4	A'	1323	1270	34.93
5	A'	1133	1087	2.55
6	A'	722	693	52.05
7	A'	648	622	49.86
8	A'	525	504	1.94
9	A'	321	308	1.27
10	A'	101	97	1.26
11	A"	3168	3041	0.00
12	A"	1264	1213	0.00
13	A"	924	887	2.64
14	A"	501	481	0.43
15	A"	200	192	8.17

Atom	x (Å)	y (Å)	z (Å)
C1	1.169	0.233	0.000
C2	0.000	0.522	0.000
C3	-1.398	0.884	0.000
Cl4	2.754	-0.164	0.000
Cl5	-2.479	-0.585	0.000
H6	-1.659	1.458	0.893
H7	-1.659	1.458	-0.893

	C1	C2	C3	Cl4	Cl5	H6	H7
C1		1.2042	2.6478	1.6344	3.7380	3.2087	3.2087
C2	1.2042		1.4437	2.8386	2.7146	2.1036	2.1036
C3	2.6478	1.4437		4.2822	1.8239	1.0930	1.0930
Cl4	1.6344	2.8386	4.2822		5.2498	4.7861	4.7861
Cl5	3.7380	2.7146	1.8239	5.2498		2.3755	2.3755
H6	3.2087	2.1036	1.0930	4.7861	2.3755		1.7853
H7	3.2087	2.1036	1.0930	4.7861	2.3755	1.7853

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	179.381	C2	C1	Cl4	179.847
C2	C3	Cl5	111.827	C2	C3	H6	111.298
C2	C3	H7	111.298	Cl5	C3	H6	106.336
Cl5	C3	H7	106.336	H6	C3	H7	109.507

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

using model chemistry: HSEh1PBE/3-21G*

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	-0.236
2	C	0.031
3	C	-0.643
4	Cl	0.254
5	Cl	-0.017
6	H	0.306
7	H	0.306

	x	y	z	Total
	0.587	1.742	0.000	1.838
CHELPG
AIM
ESP

	x	y	z
x	12.223	-0.309	0.000
y	-0.309	4.908	0.000
z	0.000	0.000	3.493

<r²>	303.614
(<r²>)^1/2	17.425

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

using model chemistry: HSEh1PBE/3-21G*

States and conformations

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