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	hartrees
Energy at 0K	-1034.339602
Energy at 298.15K	-1034.340462
HF Energy	-1033.648060
Nuclear repulsion energy	215.414234

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3161	2976	12.65
2	A'	2369	2230	56.52
3	A'	1530	1440	0.23
4	A'	1362	1282	62.81
5	A'	1135	1068	0.78
6	A'	759	715	54.63
7	A'	633	596	19.55
8	A'	380	358	0.47
9	A'	240	226	0.24
10	A'	94	88	1.04
11	A"	3220	3032	2.52
12	A"	1244	1171	0.44
13	A"	948	893	0.17
14	A"	228	215	0.59
15	A"	178	167	4.80

Atom	x (Å)	y (Å)	z (Å)
C1	1.182	0.224	0.000
C2	0.000	0.484	0.000
C3	-1.408	0.875	0.000
Cl4	2.785	-0.187	0.000
Cl5	-2.512	-0.543	0.000
H6	-1.642	1.462	0.885
H7	-1.642	1.462	-0.885

	C1	C2	C3	Cl4	Cl5	H6	H7
C1		1.2105	2.6707	1.6542	3.7725	3.2086	3.2086
C2	1.2105		1.4612	2.8643	2.7135	2.1065	2.1065
C3	2.6707	1.4612		4.3250	1.7971	1.0875	1.0875
Cl4	1.6542	2.8643	4.3250		5.3080	4.8065	4.8065
Cl5	3.7725	2.7135	1.7971	5.3080		2.3579	2.3579
H6	3.2086	2.1065	1.0875	4.8065	2.3579		1.7696
H7	3.2086	2.1065	1.0875	4.8065	2.3579	1.7696

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	176.897	C2	C1	Cl4	178.029
C2	C3	Cl5	112.369	C2	C3	H6	110.628
C2	C3	H7	110.628	Cl5	C3	H6	107.073
Cl5	C3	H7	107.073	H6	C3	H7	108.907

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

using model chemistry: QCISD/6-31G**

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/6-31G**

States and conformations

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