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	hartrees
Energy at 0K	-1034.628964
Energy at 298.15K	-1034.630205
HF Energy	-1033.749063
Nuclear repulsion energy	216.844943

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3109	2965	6.92
2	A'	2347	2238	57.26
3	A'	1503	1433	1.65
4	A'	1324	1262	48.98
5	A'	1129	1076	0.36
6	A'	762	727	52.32
7	A'	637	607	18.38
8	A'	460	439	0.05
9	A'	304	290	1.38
10	A'	95	90	0.98
11	A"	3164	3017	0.03
12	A"	1225	1168	0.30
13	A"	934	891	0.04
14	A"	398	380	0.01
15	A"	183	175	6.54

Atom	x (Å)	y (Å)	z (Å)
C1	1.166	0.221	0.000
C2	0.000	0.516	0.000
C3	-1.411	0.881	0.000
Cl4	2.756	-0.184	0.000
Cl5	-2.475	-0.559	0.000
H6	-1.660	1.460	0.886
H7	-1.660	1.460	-0.886

	C1	C2	C3	Cl4	Cl5	H6	H7
C1		1.2026	2.6600	1.6413	3.7232	3.2102	3.2102
C2	1.2026		1.4574	2.8438	2.6977	2.1054	2.1054
C3	2.6600	1.4574		4.3013	1.7903	1.0874	1.0874
Cl4	1.6413	2.8438	4.3013		5.2443	4.7951	4.7951
Cl5	3.7232	2.6977	1.7903	5.2443		2.3506	2.3506
H6	3.2102	2.1054	1.0874	4.7951	2.3506		1.7723
H7	3.2102	2.1054	1.0874	4.7951	2.3506	1.7723

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	179.642	C2	C1	Cl4	179.861
C2	C3	Cl5	111.926	C2	C3	H6	110.806
C2	C3	H7	110.806	Cl5	C3	H6	106.989
Cl5	C3	H7	106.989	H6	C3	H7	109.159

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

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

States and conformations

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