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	hartrees
Energy at 0K	-1035.438144
Energy at 298.15K	-1035.439230
HF Energy	-1035.438144
Nuclear repulsion energy	216.951298

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3101	2975	8.78
2	A'	2371	2275	98.84
3	A'	1461	1401	3.10
4	A'	1303	1250	54.47
5	A'	1148	1101	0.79
6	A'	724	694	83.79
7	A'	641	615	28.51
8	A'	420	403	1.06
9	A'	289	277	1.55
10	A'	93	89	1.22
11	A"	3155	3027	0.31
12	A"	1203	1154	0.95
13	A"	912	875	1.15
14	A"	328	314	0.01
15	A"	183	175	8.68

Atom	x (Å)	y (Å)	z (Å)
C1	1.169	0.229	0.000
C2	0.000	0.505	0.000
C3	-1.395	0.867	0.000
Cl4	2.755	-0.160	0.000
Cl5	-2.481	-0.574	0.000
H6	-1.652	1.444	0.889
H7	-1.652	1.444	-0.889

	C1	C2	C3	Cl4	Cl5	H6	H7
C1		1.2013	2.6424	1.6333	3.7375	3.1977	3.1977
C2	1.2013		1.4413	2.8346	2.7059	2.0977	2.0977
C3	2.6424	1.4413		4.2757	1.8044	1.0906	1.0906
Cl4	1.6333	2.8346	4.2757		5.2530	4.7737	4.7737
Cl5	3.7375	2.7059	1.8044	5.2530		2.3564	2.3564
H6	3.1977	2.0977	1.0906	4.7737	2.3564		1.7773
H7	3.1977	2.0977	1.0906	4.7737	2.3564	1.7773

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	178.787	C2	C1	Cl4	179.540
C2	C3	Cl5	112.480	C2	C3	H6	111.141
C2	C3	H7	111.141	Cl5	C3	H6	106.344
Cl5	C3	H7	106.344	H6	C3	H7	109.146

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

using model chemistry: PBE1PBE/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	-0.307
2	C	0.391
3	C	-0.375
4	Cl	-0.062
5	Cl	-0.069
6	H	0.211
7	H	0.211

	x	y	z	Total
	0.697	1.686	0.000	1.824
CHELPG
AIM
ESP

	x	y	z
x	13.345	-0.255	0.000
y	-0.255	5.578	0.000
z	0.000	0.000	3.962

<r²>	303.366
(<r²>)^1/2	17.417

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

using model chemistry: PBE1PBE/6-311G**

States and conformations

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