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	hartrees
Energy at 0K	-1034.644050
Energy at 298.15K	-1034.645240
HF Energy	-1033.762098
Nuclear repulsion energy	216.420890

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3119	2980	8.32
2	A'	2354	2249	57.45
3	A'	1500	1433	1.43
4	A'	1319	1261	48.00
5	A'	1127	1077	0.29
6	A'	754	720	52.00
7	A'	632	604	20.27
8	A'	446	426	0.04
9	A'	293	280	1.07
10	A'	95	91	1.00
11	A"	3170	3029	0.38
12	A"	1222	1168	0.45
13	A"	936	894	0.07
14	A"	373	357	0.21
15	A"	184	176	6.44

Atom	x (Å)	y (Å)	z (Å)
C1	1.166	0.221	0.000
C2	0.000	0.518	0.000
C3	-1.409	0.888	0.000
Cl4	2.761	-0.191	0.000
Cl5	-2.480	-0.555	0.000
H6	-1.658	1.466	0.885
H7	-1.658	1.466	-0.885

	C1	C2	C3	Cl4	Cl5	H6	H7
C1		1.2034	2.6600	1.6472	3.7278	3.2109	3.2109
C2	1.2034		1.4566	2.8506	2.7024	2.1050	2.1050
C3	2.6600	1.4566		4.3072	1.7978	1.0860	1.0860
Cl4	1.6472	2.8506	4.3072		5.2536	4.8018	4.8018
Cl5	3.7278	2.7024	1.7978	5.2536		2.3547	2.3547
H6	3.2109	2.1050	1.0860	4.8018	2.3547		1.7706
H7	3.2109	2.1050	1.0860	4.8018	2.3547	1.7706

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	179.587	C2	C1	Cl4	179.831
C2	C3	Cl5	111.851	C2	C3	H6	110.930
C2	C3	H7	110.930	Cl5	C3	H6	106.867
Cl5	C3	H7	106.867	H6	C3	H7	109.218

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

using model chemistry: QCISD/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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All results from a given calculation for CH2ClCCCl (1,3-dichloropropyne)

using model chemistry: QCISD/cc-pVTZ

States and conformations

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