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	hartrees
Energy at 0K	-1035.483534
Energy at 298.15K	-1035.484726
HF Energy	-1035.483534
Nuclear repulsion energy	240.419811

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3492	3353	68.35
2	A'	3156	3031	0.86
3	A'	2252	2163	19.43
4	A'	1277	1226	38.81
5	A'	1028	987	54.14
6	A'	720	692	60.28
7	A'	687	660	6.85
8	A'	456	438	7.07
9	A'	278	267	0.52
10	A'	207	198	3.70
11	A"	1235	1186	20.28
12	A"	749	720	237.53
13	A"	704	677	0.02
14	A"	454	436	0.23
15	A"	150	144	1.87

Atom	x (Å)	y (Å)	z (Å)
C1	-1.628	2.004	0.000
C2	-0.732	1.205	0.000
C3	0.382	0.295	0.000
Cl4	0.382	-0.722	1.475
Cl5	0.382	-0.722	-1.475
H6	-2.435	2.697	0.000
H7	1.330	0.827	0.000

	C1	C2	C3	Cl4	Cl5	H6	H7
C1		1.1994	2.6371	3.6935	3.6935	1.0643	3.1829
C2	1.1994		1.4383	2.6706	2.6706	2.2637	2.0968
C3	2.6371	1.4383		1.7921	1.7921	3.7015	1.0875
Cl4	3.6935	2.6706	1.7921		2.9503	4.6690	2.3402
Cl5	3.6935	2.6706	1.7921	2.9503		4.6690	2.3402
H6	1.0643	2.2637	3.7015	4.6690	4.6690		4.2038
H7	3.1829	2.0968	1.0875	2.3402	2.3402	4.2038

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	177.515	C2	C1	H6	178.923
C2	C3	Cl4	111.050	C2	C3	Cl5	111.050
C2	C3	H7	111.474	Cl4	C3	Cl5	110.806
Cl4	C3	H7	106.125	Cl5	C3	H7	106.125

All results from a given calculation for CHCl₂CCH (3,3-dichloropropyne)

using model chemistry: HSEh1PBE/6-311G**

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	-0.123
2	C	0.190
3	C	-0.482
4	Cl	0.011
5	Cl	0.011
6	H	0.128
7	H	0.265

	x	y	z	Total
	-0.267	2.049	0.000	2.066
CHELPG
AIM
ESP

	x	y	z
x	6.544	-2.712	0.000
y	-2.712	7.837	0.000
z	0.000	0.000	7.767

<r²>	191.349
(<r²>)^1/2	13.833

All results from a given calculation for CHCl2CCH (3,3-dichloropropyne)

using model chemistry: HSEh1PBE/6-311G**

States and conformations

All results from a given calculation for CHCl₂CCH (3,3-dichloropropyne)