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	hartrees
Energy at 0K	-1035.363963
Energy at 298.15K	-1035.365161
HF Energy	-1035.363963
Nuclear repulsion energy	240.115165

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3499	3343	73.59
2	A'	3161	3020	1.24
3	A'	2256	2155	14.99
4	A'	1278	1221	31.73
5	A'	1023	977	56.78
6	A'	721	689	47.50
7	A'	665	635	32.03
8	A'	467	446	6.42
9	A'	277	265	0.42
10	A'	214	205	3.16
11	A"	1239	1184	19.96
12	A"	765	730	213.76
13	A"	677	646	20.70
14	A"	470	449	0.08
15	A"	155	148	1.38

Atom	x (Å)	y (Å)	z (Å)
C1	-1.643	2.002	0.000
C2	-0.730	1.212	0.000
C3	0.384	0.292	0.000
Cl4	0.384	-0.722	1.475
Cl5	0.384	-0.722	-1.475
H6	-2.457	2.692	0.000
H7	1.335	0.826	0.000

	C1	C2	C3	Cl4	Cl5	H6	H7
C1		1.2071	2.6517	3.7019	3.7019	1.0677	3.2011
C2	1.2071		1.4448	2.6753	2.6753	2.2748	2.1004
C3	2.6517	1.4448		1.7899	1.7899	3.7194	1.0905
Cl4	3.7019	2.6753	1.7899		2.9499	4.6805	2.3402
Cl5	3.7019	2.6753	1.7899	2.9499		4.6805	2.3402
H6	1.0677	2.2748	3.7194	4.6805	4.6805		4.2261
H7	3.2011	2.1004	1.0905	2.3402	2.3402	4.2261

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	178.665	C2	C1	H6	179.402
C2	C3	Cl4	111.147	C2	C3	Cl5	111.147
C2	C3	H7	111.113	Cl4	C3	Cl5	110.978
Cl4	C3	H7	106.116	Cl5	C3	H7	106.116

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

using model chemistry: PBE1PBE/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	-0.156
2	C	-0.037
3	C	-0.327
4	Cl	-0.009
5	Cl	-0.009
6	H	0.252
7	H	0.286

	x	y	z	Total
	-0.268	1.973	0.000	1.991
CHELPG
AIM
ESP

	x	y	z
x	7.852	-2.557	0.000
y	-2.557	8.792	0.000
z	0.000	0.000	8.406

<r²>	191.769
(<r²>)^1/2	13.848

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

using model chemistry: PBE1PBE/6-31+G**

States and conformations

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