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	hartrees
Energy at 0K	-47.894867
Energy at 298.15K	-47.895670
HF Energy	-47.894867
Nuclear repulsion energy	67.143528

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3101	2995	16.73
2	A'	2337	2256	105.44
3	A'	1469	1419	1.87
4	A'	1279	1235	74.86
5	A'	1105	1067	0.41
6	A'	682	659	86.07
7	A'	609	588	34.72
8	A'	374	361	2.75
9	A'	268	258	2.28
10	A'	84	81	1.00
11	A"	3163	3055	3.34
12	A"	1171	1131	0.43
13	A"	895	864	1.74
14	A"	256	247	1.72
15	A"	166	160	7.59

Atom	x (Å)	y (Å)	z (Å)
C1	1.205	0.212	0.000
C2	0.000	0.533	0.000
C3	-1.422	0.925	0.000
Cl4	2.813	-0.225	0.000
Cl5	-2.540	-0.541	0.000
H6	-1.675	1.503	0.900
H7	-1.675	1.503	-0.900

	C1	C2	C3	Cl4	Cl5	H6	H7
C1		1.2473	2.7219	1.6664	3.8201	3.2822	3.2822
C2	1.2473		1.4747	2.9137	2.7577	2.1345	2.1345
C3	2.7219	1.4747		4.3883	1.8439	1.0989	1.0989
Cl4	1.6664	2.9137	4.3883		5.3625	4.8930	4.8930
Cl5	3.8201	2.7577	1.8439	5.3625		2.3947	2.3947
H6	3.2822	2.1345	1.0989	4.8930	2.3947		1.7996
H7	3.2822	2.1345	1.0989	4.8930	2.3947	1.7996

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	179.502	C2	C1	Cl4	179.707
C2	C3	Cl5	111.919	C2	C3	H6	111.234
C2	C3	H7	111.234	Cl5	C3	H6	106.145
Cl5	C3	H7	106.145	H6	C3	H7	109.924

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

using model chemistry: B3LYP/CEP-31G*

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	0.143
2	C	-0.581
3	C	-0.000
4	Cl	0.170
5	Cl	-0.136
6	H	0.202
7	H	0.202

	x	y	z	Total
	0.714	1.701	0.000	1.844
CHELPG
AIM
ESP

	x	y	z
x	13.885	-0.463	0.000
y	-0.463	5.735	0.000
z	0.000	0.000	3.878

<r²>	158.363
(<r²>)^1/2	12.584

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

using model chemistry: B3LYP/CEP-31G*

States and conformations

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