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	hartrees
Energy at 0K	-1035.511015
Energy at 298.15K	-1035.511981
HF Energy	-1035.240295
Nuclear repulsion energy	215.832963

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3117	3117	12.10
2	A'	2313	2313	93.21
3	A'	1500	1500	1.87
4	A'	1334	1334	62.08
5	A'	1133	1133	0.32
6	A'	711	711	78.86
7	A'	630	630	27.96
8	A'	396	396	0.64
9	A'	276	276	1.24
10	A'	92	92	1.24
11	A"	3171	3171	1.51
12	A"	1231	1231	1.20
13	A"	932	932	0.96
14	A"	280	280	0.01
15	A"	178	178	8.10

Atom	x (Å)	y (Å)	z (Å)
C1	1.177	0.230	0.000
C2	0.000	0.495	0.000
C3	-1.396	0.875	0.000
Cl4	2.772	-0.168	0.000
Cl5	-2.501	-0.567	0.000
H6	-1.648	1.452	0.887
H7	-1.648	1.452	-0.887

	C1	C2	C3	Cl4	Cl5	H6	H7
C1		1.2068	2.6532	1.6436	3.7632	3.2038	3.2038
C2	1.2068		1.4470	2.8502	2.7169	2.1022	2.1022
C3	2.6532	1.4470		4.2968	1.8158	1.0879	1.0879
Cl4	1.6436	2.8502	4.2968		5.2875	4.7908	4.7908
Cl5	3.7632	2.7169	1.8158	5.2875		2.3640	2.3640
H6	3.2038	2.1022	1.0879	4.7908	2.3640		1.7741
H7	3.2038	2.1022	1.0879	4.7908	2.3640	1.7741

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	177.507	C2	C1	Cl4	178.669
C2	C3	Cl5	112.258	C2	C3	H6	111.260
C2	C3	H7	111.260	Cl5	C3	H6	106.282
Cl5	C3	H7	106.282	H6	C3	H7	109.247

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

using model chemistry: B2PLYP=FULL/6-311G*

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: B2PLYP=FULL/6-311G*

States and conformations

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