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	hartrees
Energy at 0K	-1035.887056
Energy at 298.15K	-1035.888280
HF Energy	-1035.887056
Nuclear repulsion energy	217.345365

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3101	3101	6.15
2	A'	2377	2377	75.00
3	A'	1471	1471	2.99
4	A'	1309	1309	47.17
5	A'	1125	1125	0.64
6	A'	746	746	61.87
7	A'	637	637	26.85
8	A'	464	464	0.28
9	A'	299	299	1.34
10	A'	97	97	1.18
11	A"	3156	3156	0.00
12	A"	1212	1212	0.24
13	A"	919	919	0.20
14	A"	394	394	0.06
15	A"	183	183	7.29

Atom	x (Å)	y (Å)	z (Å)
C1	1.160	0.233	0.000
C2	0.000	0.520	0.000
C3	-1.404	0.872	0.000
Cl4	2.747	-0.163	0.000
Cl5	-2.465	-0.580	0.000
H6	-1.662	1.446	0.885
H7	-1.662	1.446	-0.885

	C1	C2	C3	Cl4	Cl5	H6	H7
C1		1.1948	2.6422	1.6358	3.7153	3.1970	3.1970
C2	1.1948		1.4475	2.8306	2.6996	2.0991	2.0991
C3	2.6422	1.4475		4.2781	1.7987	1.0865	1.0865
Cl4	1.6358	2.8306	4.2781		5.2289	4.7767	4.7767
Cl5	3.7153	2.6996	1.7987	5.2289		2.3527	2.3527
H6	3.1970	2.0991	1.0865	4.7767	2.3527		1.7708
H7	3.1970	2.0991	1.0865	4.7767	2.3527	1.7708

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	179.796	C2	C1	Cl4	179.862
C2	C3	Cl5	112.077	C2	C3	H6	111.060
C2	C3	H7	111.060	Cl5	C3	H6	106.641
Cl5	C3	H7	106.641	H6	C3	H7	109.154

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

using model chemistry: wB97X-D/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	-0.228
2	C	-0.014
3	C	0.015
4	Cl	0.179
5	Cl	-0.110
6	H	0.079
7	H	0.079

	x	y	z	Total
	0.494	1.569	0.000	1.645
CHELPG
AIM
ESP

	x	y	z
x	14.208	-0.274	0.000
y	-0.274	7.291	0.000
z	0.000	0.000	6.037

<r²>	301.283
(<r²>)^1/2	17.357

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

using model chemistry: wB97X-D/cc-pVQZ

States and conformations

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