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	hartrees
Energy at 0K	-1035.433183
Energy at 298.15K	-1035.434331
HF Energy	-1035.433183
Nuclear repulsion energy	240.509357

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3487	3342	54.01
2	A'	3163	3032	1.25
3	A'	2255	2162	19.78
4	A'	1293	1239	37.61
5	A'	1029	986	55.77
6	A'	717	688	49.40
7	A'	659	632	19.00
8	A'	456	437	6.61
9	A'	279	268	0.50
10	A'	206	198	3.53
11	A"	1255	1203	21.00
12	A"	753	722	232.43
13	A"	669	641	6.07
14	A"	453	435	0.20
15	A"	149	143	1.81

Atom	x (Å)	y (Å)	z (Å)
C1	-1.624	2.008	0.000
C2	-0.732	1.205	0.000
C3	0.381	0.293	0.000
Cl4	0.381	-0.723	1.474
Cl5	0.381	-0.723	-1.474
H6	-2.433	2.702	0.000
H7	1.329	0.827	0.000

	C1	C2	C3	Cl4	Cl5	H6	H7
C1		1.1999	2.6384	3.6946	3.6946	1.0657	3.1802
C2	1.1999		1.4393	2.6701	2.6701	2.2654	2.0954
C3	2.6384	1.4393		1.7901	1.7901	3.7042	1.0877
Cl4	3.6946	2.6701	1.7901		2.9478	4.6710	2.3392
Cl5	3.6946	2.6701	1.7901	2.9478		4.6710	2.3392
H6	1.0657	2.2654	3.7042	4.6710	4.6710		4.2033
H7	3.1802	2.0954	1.0877	2.3392	2.3392	4.2033

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	177.335	C2	C1	H6	178.591
C2	C3	Cl4	111.082	C2	C3	Cl5	111.082
C2	C3	H7	111.280	Cl4	C3	Cl5	110.850
Cl4	C3	H7	106.167	Cl5	C3	H7	106.167

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

using model chemistry: PBE1PBE/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	-0.247
2	C	0.249
3	C	-0.657
4	Cl	0.021
5	Cl	0.021
6	H	0.265
7	H	0.347

	x	y	z	Total
	-0.282	2.064	0.000	2.083
CHELPG
AIM
ESP

	x	y	z
x	6.475	-2.681	0.000
y	-2.681	7.783	0.000
z	0.000	0.000	7.713

<r²>	191.254
(<r²>)^1/2	13.829

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

using model chemistry: PBE1PBE/6-311G*

States and conformations

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