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	hartrees
Energy at 0K	-1035.947923
Energy at 298.15K	-1035.949021
HF Energy	-1035.947923
Nuclear repulsion energy	216.676693

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3076	3076	8.73
2	A'	2313	2313	93.08
3	A'	1479	1479	1.76
4	A'	1275	1275	55.48
5	A'	1124	1124	0.43
6	A'	690	690	77.15
7	A'	628	628	32.88
8	A'	433	433	1.81
9	A'	290	290	1.45
10	A'	92	92	1.23
11	A"	3126	3126	0.36
12	A"	1186	1186	0.32
13	A"	910	910	0.20
14	A"	360	360	0.07
15	A"	183	183	7.57

Atom	x (Å)	y (Å)	z (Å)
C1	1.170	0.235	0.000
C2	0.000	0.522	0.000
C3	-1.400	0.875	0.000
Cl4	2.753	-0.156	0.000
Cl5	-2.475	-0.589	0.000
H6	-1.670	1.443	0.889
H7	-1.670	1.443	-0.889

	C1	C2	C3	Cl4	Cl5	H6	H7
C1		1.2047	2.6484	1.6303	3.7371	3.2116	3.2116
C2	1.2047		1.4437	2.8350	2.7132	2.1040	2.1040
C3	2.6484	1.4437		4.2787	1.8167	1.0887	1.0887
Cl4	1.6303	2.8350	4.2787		5.2456	4.7861	4.7861
Cl5	3.7371	2.7132	1.8167	5.2456		2.3598	2.3598
H6	3.2116	2.1040	1.0887	4.7861	2.3598		1.7773
H7	3.2116	2.1040	1.0887	4.7861	2.3598	1.7773

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	179.644	C2	C1	Cl4	179.911
C2	C3	Cl5	112.139	C2	C3	H6	111.598
C2	C3	H7	111.598	Cl5	C3	H6	105.885
Cl5	C3	H7	105.885	H6	C3	H7	109.422

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

using model chemistry: TPSSh/Def2TZVPP

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	0.054
2	C	-0.074
3	C	-0.062
4	Cl	0.022
5	Cl	-0.161
6	H	0.110
7	H	0.110

	x	y	z	Total
	0.700	1.539	0.000	1.691
CHELPG
AIM
ESP

	x	y	z
x	14.483	-0.286	0.000
y	-0.286	6.879	0.000
z	0.000	0.000	5.578

<r²>	302.866
(<r²>)^1/2	17.403

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

using model chemistry: TPSSh/Def2TZVPP

States and conformations

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