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	hartrees
Energy at 0K	-1035.968040
Energy at 298.15K	-1035.969176
HF Energy	-1035.968040
Nuclear repulsion energy	216.386129

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3076	2980	7.15
2	A'	2328	2255	90.43
3	A'	1475	1429	2.09
4	A'	1281	1241	53.92
5	A'	1118	1083	0.50
6	A'	690	669	69.10
7	A'	626	606	34.16
8	A'	445	431	1.69
9	A'	291	282	1.40
10	A'	93	90	1.16
11	A"	3123	3026	0.05
12	A"	1190	1153	0.18
13	A"	916	887	0.25
14	A"	377	366	0.05
15	A"	182	176	6.96

Atom	x (Å)	y (Å)	z (Å)
C1	1.166	0.241	0.000
C2	0.000	0.522	0.000
C3	-1.400	0.870	0.000
Cl4	2.758	-0.145	0.000
Cl5	-2.478	-0.600	0.000
H6	-1.671	1.438	0.886
H7	-1.671	1.438	-0.886

	C1	C2	C3	Cl4	Cl5	H6	H7
C1		1.1990	2.6414	1.6382	3.7397	3.2039	3.2039
C2	1.1990		1.4424	2.8373	2.7206	2.1015	2.1015
C3	2.6414	1.4424		4.2797	1.8232	1.0865	1.0865
Cl4	1.6382	2.8373	4.2797		5.2556	4.7861	4.7861
Cl5	3.7397	2.7206	1.8232	5.2556		2.3640	2.3640
H6	3.2039	2.1015	1.0865	4.7861	2.3640		1.7710
H7	3.2039	2.1015	1.0865	4.7861	2.3640	1.7710

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	179.620	C2	C1	Cl4	179.923
C2	C3	Cl5	112.317	C2	C3	H6	111.625
C2	C3	H7	111.625	Cl5	C3	H6	105.883
Cl5	C3	H7	105.883	H6	C3	H7	109.181

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

using model chemistry: B3LYP/cc-pVQZ

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	-0.212
2	C	0.033
3	C	-0.123
4	Cl	0.157
5	Cl	-0.134
6	H	0.139
7	H	0.139

	x	y	z	Total
	0.678	1.568	0.000	1.709
CHELPG
AIM
ESP

	x	y	z
x	14.886	-0.192	0.000
y	-0.192	7.399	0.000
z	0.000	0.000	6.079

<r²>	303.996
(<r²>)^1/2	17.435

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

using model chemistry: B3LYP/cc-pVQZ

States and conformations

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