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	hartrees
Energy at 0K	-1034.686666
Energy at 298.15K	-1034.687751
HF Energy	-1033.761097
Nuclear repulsion energy	215.887092

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A'	3095	2936
2	A'	2298	2180
3	A'	1482	1406
4	A'	1297	1230
5	A'	1115	1057
6	A'	736	698
7	A'	621	589
8	A'	424	402
9	A'	282	268
10	A'	91	86
11	A"	3149	2987
12	A"	1203	1141
13	A"	922	874
14	A"	344	326
15	A"	177	168

Atom	x (Å)	y (Å)	z (Å)
C1	1.172	0.216	0.000
C2	0.000	0.521	0.000
C3	-1.408	0.899	0.000
Cl4	2.766	-0.206	0.000
Cl5	-2.488	-0.546	0.000
H6	-1.656	1.477	0.888
H7	-1.656	1.477	-0.888

	C1	C2	C3	Cl4	Cl5	H6	H7
C1		1.2107	2.6681	1.6491	3.7378	3.2203	3.2203
C2	1.2107		1.4575	2.8598	2.7069	2.1076	2.1076
C3	2.6681	1.4575		4.3172	1.8039	1.0878	1.0878
Cl4	1.6491	2.8598	4.3172		5.2646	4.8133	4.8133
Cl5	3.7378	2.7069	1.8039	5.2646		2.3602	2.3602
H6	3.2203	2.1076	1.0878	4.8133	2.3602		1.7756
H7	3.2203	2.1076	1.0878	4.8133	2.3602	1.7756

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	179.583	C2	C1	Cl4	179.788
C2	C3	Cl5	111.761	C2	C3	H6	110.965
C2	C3	H7	110.965	Cl5	C3	H6	106.783
Cl5	C3	H7	106.783	H6	C3	H7	109.403

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

using model chemistry: QCISD(T)/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(T)/cc-pVTZ

States and conformations

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