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	hartrees
Energy at 0K	-1035.376428
Energy at 298.15K	-1035.377306
HF Energy	-1035.162450
Nuclear repulsion energy	215.427941

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3131	2972	10.14
2	A'	2328	2209	85.28
3	A'	1520	1442	0.68
4	A'	1337	1269	67.93
5	A'	1134	1076	0.87
6	A'	720	683	73.14
7	A'	629	597	27.41
8	A'	387	367	0.88
9	A'	248	235	0.28
10	A'	92	87	1.06
11	A"	3185	3024	1.22
12	A"	1227	1165	0.20
13	A"	941	893	0.72
14	A"	254	241	0.42
15	A"	180	171	5.34

Atom	x (Å)	y (Å)	z (Å)
C1	1.179	0.228	0.000
C2	0.000	0.508	0.000
C3	-1.403	0.879	0.000
Cl4	2.776	-0.176	0.000
Cl5	-2.502	-0.565	0.000
H6	-1.659	1.459	0.887
H7	-1.659	1.459	-0.887

	C1	C2	C3	Cl4	Cl5	H6	H7
C1		1.2116	2.6625	1.6475	3.7652	3.2180	3.2180
C2	1.2116		1.4511	2.8590	2.7223	2.1080	2.1080
C3	2.6625	1.4511		4.3100	1.8147	1.0904	1.0904
Cl4	1.6475	2.8590	4.3100		5.2925	4.8092	4.8092
Cl5	3.7652	2.7223	1.8147	5.2925		2.3655	2.3655
H6	3.2180	2.1080	1.0904	4.8092	2.3655		1.7739
H7	3.2180	2.1080	1.0904	4.8092	2.3655	1.7739

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	178.551	C2	C1	Cl4	179.197
C2	C3	Cl5	112.463	C2	C3	H6	111.288
C2	C3	H7	111.288	Cl5	C3	H6	106.340
Cl5	C3	H7	106.340	H6	C3	H7	108.854

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

using model chemistry: B2PLYP/6-31G*

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	-0.244
2	C	0.230
3	C	-0.507
4	Cl	0.113
5	Cl	-0.054
6	H	0.231
7	H	0.231

	x	y	z	Total
	0.635	1.687	0.000	1.803
CHELPG
AIM
ESP

	x	y	z
x	12.331	-0.305	0.000
y	-0.305	5.246	0.000
z	0.000	0.000	3.893

<r²>	307.320
(<r²>)^1/2	17.531

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

using model chemistry: B2PLYP/6-31G*

States and conformations

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