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	hartrees
Energy at 0K	-1035.860021
Energy at 298.15K	-1035.860822
HF Energy	-1035.860021
Nuclear repulsion energy	215.123651

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3025	3025	18.01
2	A'	2279	2279	131.21
3	A'	1452	1452	1.97
4	A'	1271	1271	66.25
5	A'	1113	1113	0.44
6	A'	630	630	87.94
7	A'	610	610	52.77
8	A'	375	375	5.35
9	A'	263	263	1.17
10	A'	84	84	1.15
11	A"	3076	3076	3.80
12	A"	1179	1179	0.80
13	A"	896	896	1.46
14	A"	258	258	0.07
15	A"	169	169	8.17

Atom	x (Å)	y (Å)	z (Å)
C1	1.177	0.245	0.000
C2	0.000	0.531	0.000
C3	-1.398	0.881	0.000
Cl4	2.769	-0.151	0.000
Cl5	-2.494	-0.605	0.000
H6	-1.677	1.450	0.892
H7	-1.677	1.450	-0.892

	C1	C2	C3	Cl4	Cl5	H6	H7
C1		1.2111	2.6522	1.6404	3.7676	3.2234	3.2234
C2	1.2111		1.4411	2.8515	2.7399	2.1099	2.1099
C3	2.6522	1.4411		4.2925	1.8463	1.0940	1.0940
Cl4	1.6404	2.8515	4.2925		5.2822	4.8083	4.8083
Cl5	3.7676	2.7399	1.8463	5.2822		2.3840	2.3840
H6	3.2234	2.1099	1.0940	4.8083	2.3840		1.7843
H7	3.2234	2.1099	1.0940	4.8083	2.3840	1.7843

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	179.568	C2	C1	Cl4	179.706
C2	C3	Cl5	112.328	C2	C3	H6	111.942
C2	C3	H7	111.942	Cl5	C3	H6	105.477
Cl5	C3	H7	105.477	H6	C3	H7	109.277

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

using model chemistry: B97D3/6-311G*

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	-0.271
2	C	0.495
3	C	-0.655
4	Cl	-0.052
5	Cl	-0.079
6	H	0.281
7	H	0.281

	x	y	z	Total
	0.995	1.721	0.000	1.988
CHELPG
AIM
ESP

	x	y	z
x	14.331	-0.188	0.000
y	-0.188	5.752	0.000
z	0.000	0.000	3.998

<r²>	306.945
(<r²>)^1/2	17.520

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

using model chemistry: B97D3/6-311G*

States and conformations

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