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	hartrees
Energy at 0K	-1034.705865
Energy at 298.15K	-1034.706925
HF Energy	-1033.762858
Nuclear repulsion energy	215.959336

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A'	3092	2990
2	A'	2289	2213
3	A'	1488	1439
4	A'	1299	1255
5	A'	1115	1078
6	A'	731	707
7	A'	620	599
8	A'	419	405
9	A'	280	270
10	A'	89	86
11	A"	3147	3042
12	A"	1205	1165
13	A"	925	894
14	A"	338	327
15	A"	173	167

Atom	x (Å)	y (Å)	z (Å)
C1	1.170	0.215	0.000
C2	0.000	0.527	0.000
C3	-1.406	0.907	0.000
Cl4	2.762	-0.216	0.000
Cl5	-2.484	-0.541	0.000
H6	-1.658	1.482	0.889
H7	-1.658	1.482	-0.889

	C1	C2	C3	Cl4	Cl5	H6	H7
C1		1.2111	2.6678	1.6490	3.7317	3.2245	3.2245
C2	1.2111		1.4567	2.8601	2.7034	2.1104	2.1104
C3	2.6678	1.4567		4.3168	1.8050	1.0884	1.0884
Cl4	1.6490	2.8601	4.3168		5.2560	4.8181	4.8181
Cl5	3.7317	2.7034	1.8050	5.2560		2.3584	2.3584
H6	3.2245	2.1104	1.0884	4.8181	2.3584		1.7788
H7	3.2245	2.1104	1.0884	4.8181	2.3584	1.7788

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	179.735	C2	C1	Cl4	179.727
C2	C3	Cl5	111.510	C2	C3	H6	111.209
C2	C3	H7	111.209	Cl5	C3	H6	106.552
Cl5	C3	H7	106.552	H6	C3	H7	109.597

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

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

States and conformations

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