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	hartrees
Energy at 0K	-1030.914236
Energy at 298.15K	-1030.915660
HF Energy	-1030.914236
Nuclear repulsion energy	239.348038

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3546	3359	62.27
2	A'	3138	2972	2.09
3	A'	2309	2187	20.25
4	A'	1312	1243	14.49
5	A'	1004	951	57.68
6	A'	841	796	34.24
7	A'	716	678	35.15
8	A'	489	463	5.86
9	A'	278	264	0.36
10	A'	231	219	3.88
11	A"	1242	1177	16.54
12	A"	835	791	11.26
13	A"	770	729	199.72
14	A"	514	487	0.57
15	A"	171	162	1.40

Atom	x (Å)	y (Å)	z (Å)
C1	-1.679	1.970	0.000
C2	-0.748	1.210	0.000
C3	0.393	0.315	0.000
Cl4	0.393	-0.720	1.478
Cl5	0.393	-0.720	-1.478
H6	-2.506	2.636	0.000
H7	1.331	0.867	0.000

	C1	C2	C3	Cl4	Cl5	H6	H7
C1		1.2016	2.6518	3.7033	3.7033	1.0625	3.2054
C2	1.2016		1.4504	2.6853	2.6853	2.2640	2.1076
C3	2.6518	1.4504		1.8043	1.8043	3.7143	1.0882
Cl4	3.7033	2.6853	1.8043		2.9555	4.6752	2.3628
Cl5	3.7033	2.6853	1.8043	2.9555		4.6752	2.3628
H6	1.0625	2.2640	3.7143	4.6752	4.6752		4.2257
H7	3.2054	2.1076	1.0882	2.3628	2.3628	4.2257

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	178.792	C2	C1	H6	179.538
C2	C3	Cl4	110.721	C2	C3	Cl5	110.721
C2	C3	H7	111.447	Cl4	C3	Cl5	109.967
Cl4	C3	H7	106.924	Cl5	C3	H7	106.924

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

using model chemistry: M06-2X/3-21G*

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	-0.324
2	C	0.145
3	C	-0.534
4	Cl	0.046
5	Cl	0.046
6	H	0.290
7	H	0.331

	x	y	z	Total
	-0.307	2.107	0.000	2.129
CHELPG
AIM
ESP

	x	y	z
x	5.935	-2.523	0.000
y	-2.523	6.718	0.000
z	0.000	0.000	6.727

<r²>	192.364
(<r²>)^1/2	13.870

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

using model chemistry: M06-2X/3-21G*

States and conformations

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