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	hartrees
Energy at 0K	-1035.388947
Energy at 298.15K	-1035.389956
HF Energy	-1035.388947
Nuclear repulsion energy	215.989953

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3001	2965	8.41
2	A'	2254	2227	96.22
3	A'	1416	1398	2.59
4	A'	1229	1214	48.61
5	A'	1113	1100	1.05
6	A'	675	667	76.89
7	A'	619	611	30.26
8	A'	419	414	2.31
9	A'	281	278	1.50
10	A'	89	87	1.25
11	A"	3047	3011	0.19
12	A"	1144	1130	0.22
13	A"	876	866	0.55
14	A"	341	337	0.05
15	A"	177	175	7.74

Atom	x (Å)	y (Å)	z (Å)
C1	1.178	0.230	0.000
C2	0.000	0.524	0.000
C3	-1.398	0.878	0.000
Cl4	2.761	-0.167	0.000
Cl5	-2.488	-0.581	0.000
H6	-1.669	1.456	0.893
H7	-1.669	1.456	-0.893

	C1	C2	C3	Cl4	Cl5	H6	H7
C1		1.2144	2.6564	1.6319	3.7547	3.2256	3.2256
C2	1.2144		1.4419	2.8463	2.7218	2.1095	2.1095
C3	2.6564	1.4419		4.2883	1.8209	1.0974	1.0974
Cl4	1.6319	2.8463	4.2883		5.2653	4.8015	4.8015
Cl5	3.7547	2.7218	1.8209	5.2653		2.3700	2.3700
H6	3.2256	2.1095	1.0974	4.8015	2.3700		1.7852
H7	3.2256	2.1095	1.0974	4.8015	2.3700	1.7852

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	179.763	C2	C1	Cl4	179.910
C2	C3	Cl5	112.544	C2	C3	H6	111.629
C2	C3	H7	111.629	Cl5	C3	H6	105.926
Cl5	C3	H7	105.926	H6	C3	H7	108.849

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

using model chemistry: PBEPBE/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	0.029
2	C	-0.071
3	C	-0.146
4	Cl	0.041
5	Cl	-0.138
6	H	0.142
7	H	0.142

	x	y	z	Total
	0.803	1.449	0.000	1.656
CHELPG
AIM
ESP

	x	y	z
x	15.133	-0.373	0.000
y	-0.373	7.017	0.000
z	0.000	0.000	5.699

<r²>	304.854
(<r²>)^1/2	17.460

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

using model chemistry: PBEPBE/Def2TZVPP

States and conformations

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