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	hartrees
Energy at 0K	-1034.642543
Energy at 298.15K	-1034.643742
HF Energy	-1033.762205
Nuclear repulsion energy	216.501615

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3121	2938	8.04
2	A'	2362	2223	57.67
3	A'	1501	1412	1.48
4	A'	1321	1243	47.38
5	A'	1128	1062	0.26
6	A'	756	712	51.31
7	A'	633	596	20.21
8	A'	448	422	0.03
9	A'	293	276	1.07
10	A'	95	90	1.00
11	A"	3173	2987	0.33
12	A"	1223	1152	0.45
13	A"	937	882	0.07
14	A"	376	354	0.22
15	A"	185	174	6.43

Atom	x (Å)	y (Å)	z (Å)
C1	1.165	0.221	0.000
C2	0.000	0.518	0.000
C3	-1.409	0.888	0.000
Cl4	2.760	-0.190	0.000
Cl5	-2.479	-0.556	0.000
H6	-1.658	1.465	0.885
H7	-1.658	1.465	-0.885

	C1	C2	C3	Cl4	Cl5	H6	H7
C1		1.2025	2.6588	1.6468	3.7261	3.2095	3.2095
C2	1.2025		1.4564	2.8493	2.7015	2.1045	2.1045
C3	2.6588	1.4564		4.3057	1.7970	1.0858	1.0858
Cl4	1.6468	2.8493	4.3057		5.2516	4.8000	4.8000
Cl5	3.7261	2.7015	1.7970	5.2516		2.3541	2.3541
H6	3.2095	2.1045	1.0858	4.8000	2.3541		1.7702
H7	3.2095	2.1045	1.0858	4.8000	2.3541	1.7702

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	179.590	C2	C1	Cl4	179.833
C2	C3	Cl5	111.850	C2	C3	H6	110.917
C2	C3	H7	110.917	Cl5	C3	H6	106.885
Cl5	C3	H7	106.885	H6	C3	H7	109.210

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

using model chemistry: CCSD/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/cc-pVTZ

States and conformations

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