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	hartrees
Energy at 0K	-1034.723076
Energy at 298.15K	-1034.716617
HF Energy	-1033.646326
Nuclear repulsion energy	216.652387

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3277	3277	12.43
2	A'	2564	2564	62.73
3	A'	1612	1612	0.60
4	A'	1434	1434	76.61
5	A'	1173	1173	2.20
6	A'	797	797	78.52
7	A'	677	677	27.23
8	A'	497	497	0.14
9	A'	318	318	0.68
10	A'	106	106	1.11
11	A"	3339	3339	1.43
12	A"	1320	1320	0.43
13	A"	1009	1009	0.07
14	A"	433	433	0.44
15	A"	202	202	5.50

Atom	x (Å)	y (Å)	z (Å)
C1	1.158	0.242	0.000
C2	0.000	0.497	0.000
C3	-1.420	0.846	0.000
Cl4	2.768	-0.123	0.000
Cl5	-2.478	-0.604	0.000
H6	-1.674	1.419	0.881
H7	-1.674	1.419	-0.881

	C1	C2	C3	Cl4	Cl5	H6	H7
C1		1.1858	2.6479	1.6503	3.7332	3.1909	3.1909
C2	1.1858		1.4623	2.8360	2.7117	2.1044	2.1044
C3	2.6479	1.4623		4.2982	1.7951	1.0813	1.0813
Cl4	1.6503	2.8360	4.2982		5.2677	4.7833	4.7833
Cl5	3.7332	2.7117	1.7951	5.2677		2.3485	2.3485
H6	3.1909	2.1044	1.0813	4.7833	2.3485		1.7627
H7	3.1909	2.1044	1.0813	4.7833	2.3485	1.7627

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	178.613	C2	C1	Cl4	179.668
C2	C3	Cl5	112.303	C2	C3	H6	110.760
C2	C3	H7	110.760	Cl5	C3	H6	106.826
Cl5	C3	H7	106.826	H6	C3	H7	109.190

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

using model chemistry: CBS-Q

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: CBS-Q

States and conformations

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