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	hartrees
Energy at 0K	-1035.843849
Energy at 298.15K	-1035.844666
HF Energy	-1035.843849
Nuclear repulsion energy	213.377027

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3009	3001	10.22
2	A'	2251	2246	121.00
3	A'	1437	1434	2.19
4	A'	1237	1234	60.63
5	A'	1085	1083	0.81
6	A'	618	617	70.35
7	A'	591	590	57.78
8	A'	382	381	5.05
9	A'	262	261	1.27
10	A'	86	86	1.25
11	A"	3056	3048	0.77
12	A"	1142	1139	0.44
13	A"	879	877	0.44
14	A"	279	278	0.03
15	A"	170	169	8.85

Atom	x (Å)	y (Å)	z (Å)
C1	1.178	0.252	0.000
C2	0.000	0.539	0.000
C3	-1.401	0.888	0.000
Cl4	2.791	-0.144	0.000
Cl5	-2.514	-0.619	0.000
H6	-1.686	1.450	0.894
H7	-1.686	1.450	-0.894

	C1	C2	C3	Cl4	Cl5	H6	H7
C1		1.2128	2.6560	1.6611	3.7939	3.2311	3.2311
C2	1.2128		1.4433	2.8738	2.7685	2.1148	2.1148
C3	2.6560	1.4433		4.3171	1.8737	1.0945	1.0945
Cl4	1.6611	2.8738	4.3171		5.3270	4.8363	4.8363
Cl5	3.7939	2.7685	1.8737	5.3270		2.4017	2.4017
H6	3.2311	2.1148	1.0945	4.8363	2.4017		1.7887
H7	3.2311	2.1148	1.0945	4.8363	2.4017	1.7887

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	179.758	C2	C1	Cl4	179.925
C2	C3	Cl5	112.513	C2	C3	H6	112.157
C2	C3	H7	112.157	Cl5	C3	H6	104.969
Cl5	C3	H7	104.969	H6	C3	H7	109.601

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

using model chemistry: BLYP/TZVP

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	-0.229
2	C	0.268
3	C	-0.322
4	Cl	0.048
5	Cl	-0.121
6	H	0.179
7	H	0.179

	x	y	z	Total
	0.996	1.644	0.000	1.922
CHELPG
AIM
ESP

	x	y	z
x	14.763	-0.179	0.000
y	-0.179	6.388	0.000
z	0.000	0.000	4.894

<r²>	311.454
(<r²>)^1/2	17.648

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

using model chemistry: BLYP/TZVP

States and conformations

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