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	hartrees
Energy at 0K	-1035.550466
Energy at 298.15K	-1035.551595
HF Energy	-1035.270518
Nuclear repulsion energy	216.698996

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3105	3105	7.97
2	A'	2296	2296	79.70
3	A'	1488	1488	1.80
4	A'	1299	1299	52.55
5	A'	1125	1125	0.38
6	A'	717	717	65.40
7	A'	629	629	26.75
8	A'	439	439	0.62
9	A'	290	290	1.25
10	A'	92	92	1.13
11	A"	3157	3157	0.13
12	A"	1206	1206	0.36
13	A"	924	924	0.24
14	A"	365	365	0.12
15	A"	181	181	7.29

Atom	x (Å)	y (Å)	z (Å)
C1	1.170	0.226	0.000
C2	0.000	0.520	0.000
C3	-1.401	0.882	0.000
Cl4	2.755	-0.177	0.000
Cl5	-2.478	-0.569	0.000
H6	-1.661	1.455	0.885
H7	-1.661	1.455	-0.885

	C1	C2	C3	Cl4	Cl5	H6	H7
C1		1.2062	2.6529	1.6352	3.7329	3.2102	3.2102
C2	1.2062		1.4467	2.8414	2.7064	2.1012	2.1012
C3	2.6529	1.4467		4.2881	1.8070	1.0858	1.0858
Cl4	1.6352	2.8414	4.2881		5.2468	4.7896	4.7896
Cl5	3.7329	2.7064	1.8070	5.2468		2.3555	2.3555
H6	3.2102	2.1012	1.0858	4.7896	2.3555		1.7697
H7	3.2102	2.1012	1.0858	4.7896	2.3555	1.7697

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	179.641	C2	C1	Cl4	179.867
C2	C3	Cl5	112.095	C2	C3	H6	111.330
C2	C3	H7	111.330	Cl5	C3	H6	106.338
Cl5	C3	H7	106.338	H6	C3	H7	109.154

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

using model chemistry: B2PLYP/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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Number	Element	Mulliken
1	C	0.025
2	C	-0.077
3	C	-0.140
4	Cl	0.044
5	Cl	-0.132
6	H	0.140
7	H	0.140

	x	y	z	Total
	0.611	1.508	0.000	1.627
CHELPG
AIM
ESP

	x	y	z
x	13.812	-0.324	0.000
y	-0.324	6.819	0.000
z	0.000	0.000	5.547

<r²>	303.278
(<r²>)^1/2	17.415

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

using model chemistry: B2PLYP/Def2TZVPP

States and conformations

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