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	hartrees
Energy at 0K	-1035.475434
Energy at 298.15K	-1035.476640
HF Energy	-1035.475434
Nuclear repulsion energy	217.429429

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3093	2972	6.82
2	A'	2360	2268	83.78
3	A'	1464	1407	2.83
4	A'	1284	1234	46.63
5	A'	1139	1094	1.01
6	A'	735	706	68.30
7	A'	641	616	26.87
8	A'	456	438	0.59
9	A'	298	286	1.35
10	A'	94	90	1.19
11	A"	3143	3021	0.04
12	A"	1192	1146	0.22
13	A"	915	879	0.38
14	A"	386	371	0.14
15	A"	186	179	7.30

Atom	x (Å)	y (Å)	z (Å)
C1	1.165	0.226	0.000
C2	0.000	0.517	0.000
C3	-1.397	0.874	0.000
Cl4	2.746	-0.173	0.000
Cl5	-2.469	-0.568	0.000
H6	-1.655	1.452	0.886
H7	-1.655	1.452	-0.886

	C1	C2	C3	Cl4	Cl5	H6	H7
C1		1.2002	2.6419	1.6311	3.7199	3.1999	3.1999
C2	1.2002		1.4417	2.8314	2.6973	2.0977	2.0977
C3	2.6419	1.4417		4.2731	1.7976	1.0892	1.0892
Cl4	1.6311	2.8314	4.2731		5.2305	4.7747	4.7747
Cl5	3.7199	2.6973	1.7976	5.2305		2.3514	2.3514
H6	3.1999	2.0977	1.0892	4.7747	2.3514		1.7728
H7	3.1999	2.0977	1.0892	4.7747	2.3514	1.7728

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	179.649	C2	C1	Cl4	179.839
C2	C3	Cl5	112.286	C2	C3	H6	111.194
C2	C3	H7	111.194	Cl5	C3	H6	106.491
Cl5	C3	H7	106.491	H6	C3	H7	108.945

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

using model chemistry: PBE1PBE/cc-pVTZ

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	0.009
2	C	-0.045
3	C	-0.158
4	Cl	0.042
5	Cl	-0.135
6	H	0.143
7	H	0.143

	x	y	z	Total
	0.595	1.531	0.000	1.643
CHELPG
AIM
ESP

	x	y	z
x	13.936	-0.336	0.000
y	-0.336	6.648	0.000
z	0.000	0.000	5.261

<r²>	301.230
(<r²>)^1/2	17.356

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

using model chemistry: PBE1PBE/cc-pVTZ

States and conformations

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