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	hartrees
Energy at 0K	-1035.648350
Energy at 298.15K	-1035.649601
HF Energy	-1035.648350
Nuclear repulsion energy	235.481345

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3521	3521	68.44
2	A'	3224	3224	0.47
3	A'	2287	2287	35.51
4	A'	1304	1304	28.08
5	A'	1044	1044	65.59
6	A'	766	766	48.89
7	A'	688	688	35.51
8	A'	465	465	8.05
9	A'	262	262	0.16
10	A'	212	212	4.54
11	A"	1234	1234	21.31
12	A"	776	776	49.57
13	A"	739	739	177.91
14	A"	485	485	0.13
15	A"	157	157	1.25

Atom	x (Å)	y (Å)	z (Å)
C1	-1.660	2.012	0.000
C2	-0.732	1.240	0.000
C3	0.387	0.337	0.000
Cl4	0.387	-0.737	1.512
Cl5	0.387	-0.737	-1.512
H6	-2.487	2.684	0.000
H7	1.348	0.841	0.000

	C1	C2	C3	Cl4	Cl5	H6	H7
C1		1.2070	2.6446	3.7462	3.7462	1.0652	3.2280
C2	1.2070		1.4377	2.7293	2.7293	2.2721	2.1179
C3	2.6446	1.4377		1.8551	1.8551	3.7098	1.0852
Cl4	3.7462	2.7293	1.8551		3.0245	4.7166	2.3878
Cl5	3.7462	2.7293	1.8551	3.0245		4.7166	2.3878
H6	1.0652	2.2721	3.7098	4.7166	4.7166		4.2546
H7	3.2280	2.1179	1.0852	2.3878	2.3878	4.2546

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	179.184	C2	C1	H6	179.363
C2	C3	Cl4	111.335	C2	C3	Cl5	111.335
C2	C3	H7	113.433	Cl4	C3	Cl5	109.210
Cl4	C3	H7	105.595	Cl5	C3	H7	105.595

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

using model chemistry: M06-2X/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	-0.393
2	C	0.295
3	C	-0.640
4	Cl	0.075
5	Cl	0.075
6	H	0.293
7	H	0.295

	x	y	z	Total
	-0.439	2.623	0.000	2.659
CHELPG
AIM
ESP

	x	y	z
x	5.828	-2.734	0.000
y	-2.734	7.054	0.000
z	0.000	0.000	7.217

<r²>	197.747
(<r²>)^1/2	14.062

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

using model chemistry: M06-2X/6-31G

States and conformations

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