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	hartrees
Energy at 0K	-1034.752931
Energy at 298.15K	-1034.754191
HF Energy	-1033.762660
Nuclear repulsion energy	217.270892

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3137	2975	7.85
2	A'	2387	2263	57.31
3	A'	1511	1432	1.67
4	A'	1327	1258	45.86
5	A'	1136	1077	0.21
6	A'	763	724	50.41
7	A'	639	606	19.84
8	A'	463	439	0.02
9	A'	300	285	1.15
10	A'	97	92	0.99
11	A"	3172	3007	0.26
12	A"	1233	1169	0.43
13	A"	936	888	0.09
14	A"	398	377	0.22
15	A"	189	179	6.42

Atom	x (Å)	y (Å)	z (Å)
C1	1.161	0.218	0.000
C2	0.000	0.516	0.000
C3	-1.400	0.886	0.000
Cl4	2.750	-0.194	0.000
Cl5	-2.472	-0.550	0.000
H6	-1.647	1.462	0.882
H7	-1.647	1.462	-0.882

	C1	C2	C3	Cl4	Cl5	H6	H7
C1		1.1983	2.6466	1.6419	3.7128	3.1951	3.1951
C2	1.1983		1.4483	2.8402	2.6916	2.0943	2.0943
C3	2.6466	1.4483		4.2885	1.7919	1.0817	1.0817
Cl4	1.6419	2.8402	4.2885		5.2337	4.7807	4.7807
Cl5	3.7128	2.6916	1.7919	5.2337		2.3465	2.3465
H6	3.1951	2.0943	1.0817	4.7807	2.3465		1.7634
H7	3.1951	2.0943	1.0817	4.7807	2.3465	1.7634

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	179.556	C2	C1	Cl4	179.827
C2	C3	Cl5	111.904	C2	C3	H6	110.908
C2	C3	H7	110.908	Cl5	C3	H6	106.871
Cl5	C3	H7	106.871	H6	C3	H7	109.201

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

using model chemistry: CCSD=FULL/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: CCSD=FULL/cc-pVTZ

States and conformations

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