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	hartrees
Energy at 0K	-1035.803581
Energy at 298.15K	-1035.804753
HF Energy	-1035.803581
Nuclear repulsion energy	240.501420

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3484	3484	62.73
2	A'	3176	3176	0.68
3	A'	2279	2279	19.05
4	A'	1297	1297	35.87
5	A'	1018	1018	50.67
6	A'	720	720	56.53
7	A'	681	681	8.15
8	A'	459	459	5.67
9	A'	274	274	0.53
10	A'	201	201	3.51
11	A"	1260	1260	23.50
12	A"	766	766	222.04
13	A"	696	696	5.38
14	A"	463	463	1.03
15	A"	148	148	1.75

Atom	x (Å)	y (Å)	z (Å)
C1	-1.649	1.986	0.000
C2	-0.741	1.206	0.000
C3	0.387	0.299	0.000
Cl4	0.387	-0.719	1.472
Cl5	0.387	-0.719	-1.472
H6	-2.470	2.665	0.000
H7	1.328	0.841	0.000

	C1	C2	C3	Cl4	Cl5	H6	H7
C1		1.1969	2.6444	3.6918	3.6918	1.0652	3.1900
C2	1.1969		1.4478	2.6732	2.6732	2.2620	2.1012
C3	2.6444	1.4478		1.7897	1.7897	3.7096	1.0857
Cl4	3.6918	2.6732	1.7897		2.9440	4.6671	2.3420
Cl5	3.6918	2.6732	1.7897	2.9440		4.6671	2.3420
H6	1.0652	2.2620	3.7096	4.6671	4.6671		4.2132
H7	3.1900	2.1012	1.0857	2.3420	2.3420	4.2132

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	178.166	C2	C1	H6	179.014
C2	C3	Cl4	110.880	C2	C3	Cl5	110.880
C2	C3	H7	111.263	Cl4	C3	Cl5	110.670
Cl4	C3	H7	106.489	Cl5	C3	H7	106.489

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

using model chemistry: M06-2X/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	-0.232
2	C	0.169
3	C	-0.622
4	Cl	0.028
5	Cl	0.028
6	H	0.282
7	H	0.347

	x	y	z	Total
	-0.294	2.054	0.000	2.075
CHELPG
AIM
ESP

	x	y	z
x	6.502	-2.615	0.000
y	-2.615	7.644	0.000
z	0.000	0.000	7.759

<r²>	191.298
(<r²>)^1/2	13.831

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

using model chemistry: M06-2X/6-311G*

States and conformations

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