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	hartrees
Energy at 0K	-1034.455100
Energy at 298.15K	-1034.456003
HF Energy	-1033.715330
Nuclear repulsion energy	215.055142

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A'	3084	2969
2	A'	2299	2213
3	A'	1490	1434
4	A'	1344	1293
5	A'	1124	1082
6	A'	740	712
7	A'	630	606
8	A'	396	381
9	A'	278	268
10	A'	97	93
11	A"	3141	3023
12	A"	1229	1183
13	A"	929	895
14	A"	222	213
15	A"	173	167

Atom	x (Å)	y (Å)	z (Å)
C1	1.192	0.227	0.000
C2	0.000	0.463	0.000
C3	-1.400	0.880	0.000
Cl4	2.789	-0.195	0.000
Cl5	-2.524	-0.531	0.000
H6	-1.626	1.469	0.893
H7	-1.626	1.469	-0.893

	C1	C2	C3	Cl4	Cl5	H6	H7
C1		1.2146	2.6728	1.6522	3.7921	3.2061	3.2061
C2	1.2146		1.4612	2.8654	2.7126	2.1106	2.1106
C3	2.6728	1.4612		4.3250	1.8040	1.0935	1.0935
Cl4	1.6522	2.8654	4.3250		5.3235	4.8020	4.8020
Cl5	3.7921	2.7126	1.8040	5.3235		2.3678	2.3678
H6	3.2061	2.1106	1.0935	4.8020	2.3678		1.7858
H7	3.2061	2.1106	1.0935	4.8020	2.3678	1.7858

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	174.593	C2	C1	Cl4	176.384
C2	C3	Cl5	111.933	C2	C3	H6	110.596
C2	C3	H7	110.596	Cl5	C3	H6	107.048
Cl5	C3	H7	107.048	H6	C3	H7	109.484

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

using model chemistry: CCSD(T)/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(T)/6-311G*

States and conformations

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