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	hartrees
Energy at 0K	-1035.911485
Energy at 298.15K	-1035.912681
HF Energy	-1035.911485
Nuclear repulsion energy	216.381878

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3111	2990	7.95
2	A'	2379	2287	89.18
3	A'	1444	1388	2.71
4	A'	1272	1223	52.08
5	A'	1149	1104	2.30
6	A'	731	703	73.61
7	A'	645	620	27.15
8	A'	451	434	0.76
9	A'	296	285	1.14
10	A'	96	93	1.09
11	A"	3171	3048	0.17
12	A"	1179	1133	0.22
13	A"	900	865	0.73
14	A"	383	368	0.17
15	A"	189	182	6.54

Atom	x (Å)	y (Å)	z (Å)
C1	1.174	0.218	0.000
C2	0.000	0.508	0.000
C3	-1.397	0.875	0.000
Cl4	2.763	-0.179	0.000
Cl5	-2.490	-0.558	0.000
H6	-1.652	1.460	0.891
H7	-1.652	1.460	-0.891

	C1	C2	C3	Cl4	Cl5	H6	H7
C1		1.2092	2.6532	1.6384	3.7455	3.2129	3.2129
C2	1.2092		1.4441	2.8476	2.7089	2.1046	2.1046
C3	2.6532	1.4441		4.2916	1.8024	1.0958	1.0958
Cl4	1.6384	2.8476	4.2916		5.2676	4.7935	4.7935
Cl5	3.7455	2.7089	1.8024	5.2676		2.3595	2.3595
H6	3.2129	2.1046	1.0958	4.7935	2.3595		1.7814
H7	3.2129	2.1046	1.0958	4.7935	2.3595	1.7814

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	179.161	C2	C1	Cl4	179.860
C2	C3	Cl5	112.639	C2	C3	H6	111.168
C2	C3	H7	111.168	Cl5	C3	H6	106.431
Cl5	C3	H7	106.431	H6	C3	H7	108.745

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

using model chemistry: B1B95/cc-pVDZ

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	-0.482
2	C	0.485
3	C	-0.088
4	Cl	-0.032
5	Cl	-0.107
6	H	0.112
7	H	0.112

	x	y	z	Total
	0.633	1.541	0.000	1.666
CHELPG
AIM
ESP

	x	y	z
x	12.887	-0.411	0.000
y	-0.411	5.469	0.000
z	0.000	0.000	4.006

<r²>	304.357
(<r²>)^1/2	17.446

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

using model chemistry: B1B95/cc-pVDZ

States and conformations

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