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	hartrees
Energy at 0K	-1035.272617
Energy at 298.15K	-1035.273515
HF Energy	-1035.272617
Nuclear repulsion energy	237.421779

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3422	3365	57.55
2	A'	3071	3021	0.75
3	A'	2179	2143	26.88
4	A'	1243	1223	37.19
5	A'	998	982	66.09
6	A'	684	673	45.17
7	A'	570	561	26.80
8	A'	436	429	10.81
9	A'	261	257	0.25
10	A'	201	197	2.07
11	A"	1195	1175	20.62
12	A"	686	675	229.53
13	A"	577	568	5.95
14	A"	433	426	4.58
15	A"	148	145	0.89

Atom	x (Å)	y (Å)	z (Å)
C1	-1.647	2.023	0.000
C2	-0.729	1.222	0.000
C3	0.384	0.304	0.000
Cl4	0.384	-0.730	1.497
Cl5	0.384	-0.730	-1.497
H6	-2.468	2.717	0.000
H7	1.353	0.823	0.000

	C1	C2	C3	Cl4	Cl5	H6	H7
C1		1.2180	2.6608	3.7343	3.7343	1.0748	3.2310
C2	1.2180		1.4431	2.7004	2.7004	2.2928	2.1197
C3	2.6608	1.4431		1.8192	1.8192	3.7356	1.0990
Cl4	3.7343	2.7004	1.8192		2.9933	4.7176	2.3645
Cl5	3.7343	2.7004	1.8192	2.9933		4.7176	2.3645
H6	1.0748	2.2928	3.7356	4.7176	4.7176		4.2642
H7	3.2310	2.1197	1.0990	2.3645	2.3645	4.2642

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	178.458	C2	C1	H6	179.152
C2	C3	Cl4	111.215	C2	C3	Cl5	111.215
C2	C3	H7	112.290	Cl4	C3	Cl5	110.709
Cl4	C3	H7	105.571	Cl5	C3	H7	105.571

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

using model chemistry: PBEPBEultrafine/6-31G*

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	-0.427
2	C	0.455
3	C	-0.566
4	Cl	0.022
5	Cl	0.022
6	H	0.219
7	H	0.276

	x	y	z	Total
	-0.353	2.130	0.000	2.159
CHELPG
AIM
ESP

	x	y	z
x	6.675	-2.934	0.000
y	-2.934	7.837	0.000
z	0.000	0.000	7.527

<r²>	194.866
(<r²>)^1/2	13.959

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

using model chemistry: PBEPBEultrafine/6-31G*

States and conformations

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