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	hartrees
Energy at 0K	-1035.411055
Energy at 298.15K	-1035.412092
HF Energy	-1035.411055
Nuclear repulsion energy	216.441443

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3108	2967	7.30
2	A'	2365	2258	98.03
3	A'	1469	1403	2.75
4	A'	1305	1246	59.30
5	A'	1140	1089	0.52
6	A'	728	695	81.00
7	A'	637	608	28.53
8	A'	416	397	0.96
9	A'	275	263	1.09
10	A'	93	89	1.30
11	A"	3165	3022	0.00
12	A"	1200	1146	0.30
13	A"	918	876	0.61
14	A"	310	296	0.19
15	A"	186	177	8.53

Atom	x (Å)	y (Å)	z (Å)
C1	1.173	0.228	0.000
C2	0.000	0.518	0.000
C3	-1.402	0.873	0.000
Cl4	2.760	-0.172	0.000
Cl5	-2.484	-0.571	0.000
H6	-1.659	1.455	0.888
H7	-1.659	1.455	-0.888

	C1	C2	C3	Cl4	Cl5	H6	H7
C1		1.2081	2.6543	1.6371	3.7429	3.2114	3.2114
C2	1.2081		1.4462	2.8453	2.7122	2.1019	2.1019
C3	2.6543	1.4462		4.2914	1.8042	1.0923	1.0923
Cl4	1.6371	2.8453	4.2914		5.2593	4.7923	4.7923
Cl5	3.7429	2.7122	1.8042	5.2593		2.3601	2.3601
H6	3.2114	2.1019	1.0923	4.7923	2.3601		1.7764
H7	3.2114	2.1019	1.0923	4.7923	2.3601	1.7764

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	179.707	C2	C1	Cl4	179.756
C2	C3	Cl5	112.650	C2	C3	H6	111.028
C2	C3	H7	111.028	Cl5	C3	H6	106.542
Cl5	C3	H7	106.542	H6	C3	H7	108.816

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

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

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	-0.455
2	C	0.170
3	C	-0.593
4	Cl	0.401
5	Cl	-0.002
6	H	0.240
7	H	0.240

	x	y	z	Total
	0.683	1.667	0.000	1.801
CHELPG
AIM
ESP

	x	y	z
x	13.923	-0.467	0.000
y	-0.467	6.313	0.000
z	0.000	0.000	5.097

<r²>	304.406
(<r²>)^1/2	17.447

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

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

States and conformations

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