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	hartrees
Energy at 0K	-1035.661723
Energy at 298.15K
HF Energy	-1035.270576
Nuclear repulsion energy	216.817613

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3105	3105	7.93
2	A'	2297	2297	79.65
3	A'	1489	1489	1.84
4	A'	1300	1300	52.34
5	A'	1126	1126	0.38
6	A'	719	719	65.05
7	A'	630	630	26.76
8	A'	441	441	0.59
9	A'	291	291	1.26
10	A'	93	93	1.13
11	A"	3156	3156	0.12
12	A"	1208	1208	0.36
13	A"	925	925	0.25
14	A"	369	369	0.12
15	A"	182	182	7.29

Atom	x (Å)	y (Å)	z (Å)
C1	1.169	0.226	0.000
C2	0.000	0.519	0.000
C3	-1.400	0.881	0.000
Cl4	2.753	-0.177	0.000
Cl5	-2.477	-0.568	0.000
H6	-1.659	1.455	0.884
H7	-1.659	1.455	-0.884

	C1	C2	C3	Cl4	Cl5	H6	H7
C1		1.2056	2.6517	1.6342	3.7313	3.2083	3.2083
C2	1.2056		1.4461	2.8398	2.7049	2.1000	2.1000
C3	2.6517	1.4461		4.2859	1.8057	1.0853	1.0853
Cl4	1.6342	2.8398	4.2859		5.2444	4.7868	4.7868
Cl5	3.7313	2.7049	1.8057	5.2444		2.3542	2.3542
H6	3.2083	2.1000	1.0853	4.7868	2.3542		1.7686
H7	3.2083	2.1000	1.0853	4.7868	2.3542	1.7686

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	179.614	C2	C1	Cl4	179.859
C2	C3	Cl5	112.102	C2	C3	H6	111.314
C2	C3	H7	111.314	Cl5	C3	H6	106.360
Cl5	C3	H7	106.360	H6	C3	H7	109.137

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

using model chemistry: B2PLYP=FULLultrafine/Def2TZVPP

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=FULLultrafine/Def2TZVPP

States and conformations

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