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	hartrees
Energy at 0K	-1035.409112
Energy at 298.15K	-1035.410304
HF Energy	-1035.409112
Nuclear repulsion energy	239.992203

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3500	3341	72.52
2	A'	3162	3019	1.06
3	A'	2254	2152	15.21
4	A'	1278	1220	32.27
5	A'	1023	977	57.04
6	A'	719	686	48.08
7	A'	664	634	31.56
8	A'	466	445	6.65
9	A'	276	264	0.40
10	A'	215	205	3.16
11	A"	1238	1182	20.14
12	A"	759	724	216.56
13	A"	675	645	19.14
14	A"	469	448	0.02
15	A"	155	148	1.38

Atom	x (Å)	y (Å)	z (Å)
C1	-1.642	2.002	0.000
C2	-0.730	1.212	0.000
C3	0.384	0.293	0.000
Cl4	0.384	-0.723	1.476
Cl5	0.384	-0.723	-1.476
H6	-2.456	2.693	0.000
H7	1.335	0.826	0.000

	C1	C2	C3	Cl4	Cl5	H6	H7
C1		1.2070	2.6505	3.7025	3.7025	1.0673	3.2014
C2	1.2070		1.4437	2.6763	2.6763	2.2743	2.1007
C3	2.6505	1.4437		1.7920	1.7920	3.7178	1.0902
Cl4	3.7025	2.6763	1.7920		2.9526	4.6806	2.3412
Cl5	3.7025	2.6763	1.7920	2.9526		4.6806	2.3412
H6	1.0673	2.2743	3.7178	4.6806	4.6806		4.2261
H7	3.2014	2.1007	1.0902	2.3412	2.3412	4.2261

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	178.653	C2	C1	H6	179.411
C2	C3	Cl4	111.152	C2	C3	Cl5	111.152
C2	C3	H7	111.232	Cl4	C3	Cl5	110.941
Cl4	C3	H7	106.068	Cl5	C3	H7	106.068

All results from a given calculation for CHCl₂CCH (3,3-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	-0.186
2	C	-0.016
3	C	-0.308
4	Cl	-0.010
5	Cl	-0.010
6	H	0.249
7	H	0.282

	x	y	z	Total
	-0.273	1.980	0.000	1.998
CHELPG
AIM
ESP

	x	y	z
x	7.876	-2.570	0.000
y	-2.570	8.827	0.000
z	0.000	0.000	8.442

<r²>	191.920
(<r²>)^1/2	13.854

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

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

States and conformations

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