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	hartrees
Energy at 0K	-1034.676717
Energy at 298.15K	-1034.677831
HF Energy	-1033.747097
Nuclear repulsion energy	216.224850

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A'	3079	2906
2	A'	2231	2106
3	A'	1482	1399
4	A'	1298	1225
5	A'	1119	1056
6	A'	741	699
7	A'	622	587
8	A'	430	406
9	A'	293	276
10	A'	90	85
11	A"	3137	2960
12	A"	1204	1136
13	A"	918	866
14	A"	361	341
15	A"	174	164

Atom	x (Å)	y (Å)	z (Å)
C1	1.176	0.211	0.000
C2	0.000	0.523	0.000
C3	-1.405	0.902	0.000
Cl4	2.760	-0.216	0.000
Cl5	-2.484	-0.536	0.000
H6	-1.655	1.483	0.889
H7	-1.655	1.483	-0.889

	C1	C2	C3	Cl4	Cl5	H6	H7
C1		1.2162	2.6718	1.6411	3.7352	3.2275	3.2275
C2	1.2162		1.4557	2.8572	2.7004	2.1092	2.1092
C3	2.6718	1.4557		4.3129	1.7978	1.0902	1.0902
Cl4	1.6411	2.8572	4.3129		5.2537	4.8131	4.8131
Cl5	3.7352	2.7004	1.7978	5.2537		2.3561	2.3561
H6	3.2275	2.1092	1.0902	4.8131	2.3561		1.7772
H7	3.2275	2.1092	1.0902	4.8131	2.3561	1.7772

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	179.753	C2	C1	Cl4	179.750
C2	C3	Cl5	111.770	C2	C3	H6	111.077
C2	C3	H7	111.077	Cl5	C3	H6	106.763
Cl5	C3	H7	106.763	H6	C3	H7	109.196

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

using model chemistry: MP4/6-311+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: MP4/6-311+G(3df,2p)

States and conformations

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