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	hartrees
Energy at 0K	-1034.441786
Energy at 298.15K	-1034.442824
HF Energy	-1033.719560
Nuclear repulsion energy	215.723655

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3121	3121	12.55
2	A'	2355	2355	63.43
3	A'	1494	1494	0.63
4	A'	1361	1361	61.18
5	A'	1135	1135	0.12
6	A'	764	764	56.89
7	A'	640	640	20.28
8	A'	410	410	0.02
9	A'	284	284	1.35
10	A'	99	99	1.17
11	A"	3176	3176	1.95
12	A"	1241	1241	1.84
13	A"	944	944	0.15
14	A"	268	268	0.17
15	A"	182	182	7.25

Atom	x (Å)	y (Å)	z (Å)
C1	1.182	0.224	0.000
C2	0.000	0.467	0.000
C3	-1.404	0.872	0.000
Cl4	2.782	-0.182	0.000
Cl5	-2.512	-0.541	0.000
H6	-1.631	1.460	0.891
H7	-1.631	1.460	-0.891

	C1	C2	C3	Cl4	Cl5	H6	H7
C1		1.2072	2.6665	1.6499	3.7723	3.1991	3.1991
C2	1.2072		1.4612	2.8564	2.7062	2.1066	2.1066
C3	2.6665	1.4612		4.3163	1.7949	1.0910	1.0910
Cl4	1.6499	2.8564	4.3163		5.3053	4.7914	4.7914
Cl5	3.7723	2.7062	1.7949	5.3053		2.3604	2.3604
H6	3.1991	2.1066	1.0910	4.7914	2.3604		1.7810
H7	3.1991	2.1066	1.0910	4.7914	2.3604	1.7810

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	175.548	C2	C1	Cl4	177.381
C2	C3	Cl5	112.020	C2	C3	H6	110.418
C2	C3	H7	110.418	Cl5	C3	H6	107.222
Cl5	C3	H7	107.222	H6	C3	H7	109.424

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

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

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

States and conformations

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