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	hartrees
Energy at 0K	-1035.896168
Energy at 298.15K	-1035.897171
HF Energy	-1035.896168
Nuclear repulsion energy	238.269404

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3426	3378	59.33
2	A'	3082	3039	0.60
3	A'	2173	2142	16.94
4	A'	1237	1220	32.36
5	A'	988	974	59.70
6	A'	674	665	55.50
7	A'	642	633	13.87
8	A'	439	433	9.75
9	A'	256	253	0.16
10	A'	203	200	2.77
11	A"	1175	1159	15.27
12	A"	666	657	193.48
13	A"	641	632	25.22
14	A"	436	429	5.15
15	A"	148	146	1.32

Atom	x (Å)	y (Å)	z (Å)
C1	-1.651	1.994	0.000
C2	-0.731	1.215	0.000
C3	0.385	0.309	0.000
Cl4	0.385	-0.724	1.495
Cl5	0.385	-0.724	-1.495
H6	-2.469	2.678	0.000
H7	1.344	0.825	0.000

	C1	C2	C3	Cl4	Cl5	H6	H7
C1		1.2063	2.6438	3.7109	3.7109	1.0656	3.2151
C2	1.2063		1.4377	2.6904	2.6904	2.2719	2.1107
C3	2.6438	1.4377		1.8169	1.8169	3.7095	1.0883
Cl4	3.7109	2.6904	1.8169		2.9901	4.6854	2.3561
Cl5	3.7109	2.6904	1.8169	2.9901		4.6854	2.3561
H6	1.0656	2.2719	3.7095	4.6854	4.6854		4.2388
H7	3.2151	2.1107	1.0883	2.3561	2.3561	4.2388

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	178.800	C2	C1	H6	179.663
C2	C3	Cl4	110.980	C2	C3	Cl5	110.980
C2	C3	H7	112.625	Cl4	C3	Cl5	110.749
Cl4	C3	H7	105.636	Cl5	C3	H7	105.636

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

using model chemistry: B97D3/cc-pVTZ

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	-0.153
2	C	0.123
3	C	-0.073
4	Cl	-0.089
5	Cl	-0.089
6	H	0.126
7	H	0.156

	x	y	z	Total
	-0.287	1.876	0.000	1.898
CHELPG
AIM
ESP

	x	y	z
x	7.960	-2.822	0.000
y	-2.822	9.075	0.000
z	0.000	0.000	8.918

<r²>	193.717
(<r²>)^1/2	13.918

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

using model chemistry: B97D3/cc-pVTZ

States and conformations

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