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	hartrees
Energy at 0K	-1035.012682
Energy at 298.15K	-1035.013934
HF Energy	-1033.751729
Nuclear repulsion energy	217.367791

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3148	3148	6.10
2	A'	2404	2404	62.70
3	A'	1506	1506	1.93
4	A'	1328	1328	45.03
5	A'	1136	1136	0.32
6	A'	766	766	50.99
7	A'	644	644	21.28
8	A'	464	464	0.02
9	A'	300	300	1.31
10	A'	97	97	1.03
11	A"	3201	3201	0.04
12	A"	1234	1234	0.51
13	A"	937	937	0.11
14	A"	398	398	0.18
15	A"	188	188	7.00

Atom	x (Å)	y (Å)	z (Å)
C1	1.162	0.226	0.000
C2	0.000	0.512	0.000
C3	-1.409	0.873	0.000
Cl4	2.750	-0.170	0.000
Cl5	-2.468	-0.569	0.000
H6	-1.658	1.448	0.882
H7	-1.658	1.448	-0.882

	C1	C2	C3	Cl4	Cl5	H6	H7
C1		1.1968	2.6512	1.6371	3.7162	3.1974	3.1974
C2	1.1968		1.4545	2.8339	2.6946	2.0981	2.0981
C3	2.6512	1.4545		4.2884	1.7891	1.0819	1.0819
Cl4	1.6371	2.8339	4.2884		5.2338	4.7781	4.7781
Cl5	3.7162	2.6946	1.7891	5.2338		2.3455	2.3455
H6	3.1974	2.0981	1.0819	4.7781	2.3455		1.7645
H7	3.1974	2.0981	1.0819	4.7781	2.3455	1.7645

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	179.481	C2	C1	Cl4	179.840
C2	C3	Cl5	111.935	C2	C3	H6	110.771
C2	C3	H7	110.771	Cl5	C3	H6	106.969
Cl5	C3	H7	106.969	H6	C3	H7	109.267

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

using model chemistry: MP3=FULL/Def2TZVPP

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/Def2TZVPP

States and conformations

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