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	hartrees
Energy at 0K	-1035.405538
Energy at 298.15K	-1035.406595
HF Energy	-1035.405538
Nuclear repulsion energy	216.392884

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3108	2966	8.60
2	A'	2378	2270	92.66
3	A'	1476	1408	1.77
4	A'	1304	1244	58.83
5	A'	1145	1093	0.28
6	A'	727	694	78.24
7	A'	641	612	29.49
8	A'	420	401	1.09
9	A'	278	265	0.63
10	A'	95	91	1.10
11	A"	3165	3020	0.42
12	A"	1202	1147	0.12
13	A"	917	875	1.05
14	A"	318	303	0.35
15	A"	187	178	6.07

Atom	x (Å)	y (Å)	z (Å)
C1	1.173	0.227	0.000
C2	0.000	0.510	0.000
C3	-1.400	0.867	0.000
Cl4	2.763	-0.163	0.000
Cl5	-2.488	-0.574	0.000
H6	-1.659	1.449	0.887
H7	-1.659	1.449	-0.887

	C1	C2	C3	Cl4	Cl5	H6	H7
C1		1.2066	2.6512	1.6375	3.7475	3.2092	3.2092
C2	1.2066		1.4446	2.8440	2.7141	2.1025	2.1025
C3	2.6512	1.4446		4.2886	1.8060	1.0924	1.0924
Cl4	1.6375	2.8440	4.2886		5.2673	4.7896	4.7896
Cl5	3.7475	2.7141	1.8060	5.2673		2.3598	2.3598
H6	3.2092	2.1025	1.0924	4.7896	2.3598		1.7749
H7	3.2092	2.1025	1.0924	4.7896	2.3598	1.7749

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	179.271	C2	C1	Cl4	179.796
C2	C3	Cl5	112.748	C2	C3	H6	111.182
C2	C3	H7	111.182	Cl5	C3	H6	106.396
Cl5	C3	H7	106.396	H6	C3	H7	108.670

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

using model chemistry: HSEh1PBE/6-31G**

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	-0.272
2	C	0.226
3	C	-0.482
4	Cl	0.139
5	Cl	-0.041
6	H	0.215
7	H	0.215

	x	y	z	Total
	0.652	1.679	0.000	1.801
CHELPG
AIM
ESP

	x	y	z
x	12.727	-0.351	0.000
y	-0.351	5.303	0.000
z	0.000	0.000	3.945

<r²>	304.469
(<r²>)^1/2	17.449

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

using model chemistry: HSEh1PBE/6-31G**

States and conformations

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