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	hartrees
Energy at 0K	-1034.848166
Energy at 298.15K	-1034.849431
HF Energy	-1033.747667
Nuclear repulsion energy	217.910831

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3121	2942	5.61
2	A'	2262	2132	72.36
3	A'	1493	1407	2.05
4	A'	1312	1237	46.06
5	A'	1152	1086	0.72
6	A'	769	725	55.76
7	A'	642	605	19.08
8	A'	468	441	0.07
9	A'	311	293	1.47
10	A'	93	88	1.06
11	A"	3181	2999	0.12
12	A"	1220	1150	0.26
13	A"	931	877	0.15
14	A"	408	384	0.01
15	A"	182	171	6.94

Atom	x (Å)	y (Å)	z (Å)
C1	1.170	0.205	0.000
C2	0.000	0.522	0.000
C3	-1.394	0.900	0.000
Cl4	2.737	-0.224	0.000
Cl5	-2.465	-0.524	0.000
H6	-1.641	1.480	0.884
H7	-1.641	1.480	-0.884

	C1	C2	C3	Cl4	Cl5	H6	H7
C1		1.2122	2.6561	1.6245	3.7072	3.2111	3.2111
C2	1.2122		1.4439	2.8367	2.6776	2.0961	2.0961
C3	2.6561	1.4439		4.2806	1.7819	1.0863	1.0863
Cl4	1.6245	2.8367	4.2806		5.2101	4.7806	4.7806
Cl5	3.7072	2.6776	1.7819	5.2101		2.3404	2.3404
H6	3.2111	2.0961	1.0863	4.7806	2.3404		1.7684
H7	3.2111	2.0961	1.0863	4.7806	2.3404	1.7684

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	179.979	C2	C1	Cl4	179.824
C2	C3	Cl5	111.777	C2	C3	H6	111.092
C2	C3	H7	111.092	Cl5	C3	H6	106.854
Cl5	C3	H7	106.854	H6	C3	H7	108.975

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

using model chemistry: MP2=FULL/6-311+G(3df,2p)

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: MP2=FULL/6-311+G(3df,2p)

States and conformations

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