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	hartrees
Energy at 0K	-1034.881682
Energy at 298.15K	-1034.883031
HF Energy	-1033.749824
Nuclear repulsion energy	217.799717

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3146	3146	5.27
2	A'	2408	2408	63.70
3	A'	1508	1508	2.24
4	A'	1333	1333	45.41
5	A'	1147	1147	0.53
6	A'	776	776	51.18
7	A'	651	651	18.92
8	A'	493	493	0.16
9	A'	317	317	1.56
10	A'	97	97	1.00
11	A"	3201	3201	0.02
12	A"	1234	1234	0.30
13	A"	940	940	0.07
14	A"	438	438	0.00
15	A"	188	188	6.87

Atom	x (Å)	y (Å)	z (Å)
C1	1.160	0.227	0.000
C2	0.000	0.514	0.000
C3	-1.408	0.869	0.000
Cl4	2.744	-0.167	0.000
Cl5	-2.462	-0.571	0.000
H6	-1.659	1.445	0.883
H7	-1.659	1.445	-0.883

	C1	C2	C3	Cl4	Cl5	H6	H7
C1		1.1952	2.6470	1.6325	3.7090	3.1954	3.1954
C2	1.1952		1.4518	2.8277	2.6904	2.0972	2.0972
C3	2.6470	1.4518		4.2795	1.7842	1.0840	1.0840
Cl4	1.6325	2.8277	4.2795		5.2218	4.7717	4.7717
Cl5	3.7090	2.6904	1.7842	5.2218		2.3427	2.3427
H6	3.1954	2.0972	1.0840	4.7717	2.3427		1.7664
H7	3.1954	2.0972	1.0840	4.7717	2.3427	1.7664

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	179.758	C2	C1	Cl4	179.895
C2	C3	Cl5	112.076	C2	C3	H6	110.759
C2	C3	H7	110.759	Cl5	C3	H6	106.977
Cl5	C3	H7	106.977	H6	C3	H7	109.127

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

using model chemistry: MP3=FULL/6-311+G(3df,2p)

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

using model chemistry: MP3=FULL/6-311+G(3df,2p)

States and conformations

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