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	hartrees
Energy at 0K	-1035.920014
Energy at 298.15K	-1035.921100
HF Energy	-1035.920014
Nuclear repulsion energy	238.904574

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3477	3477	62.51
2	A'	3145	3145	0.91
3	A'	2219	2219	22.36
4	A'	1267	1267	41.88
5	A'	1010	1010	63.49
6	A'	707	707	65.43
7	A'	664	664	6.74
8	A'	440	440	8.71
9	A'	268	268	0.43
10	A'	201	201	3.55
11	A"	1220	1220	22.35
12	A"	715	715	201.99
13	A"	672	672	53.12
14	A"	436	436	0.22
15	A"	147	147	1.86

Atom	x (Å)	y (Å)	z (Å)
C1	-1.635	2.009	0.000
C2	-0.735	1.211	0.000
C3	0.383	0.305	0.000
Cl4	0.383	-0.726	1.488
Cl5	0.383	-0.726	-1.488
H6	-2.445	2.698	0.000
H7	1.336	0.826	0.000

	C1	C2	C3	Cl4	Cl5	H6	H7
C1		1.2029	2.6416	3.7104	3.7104	1.0638	3.1977
C2	1.2029		1.4393	2.6861	2.6861	2.2667	2.1062
C3	2.6416	1.4393		1.8097	1.8097	3.7055	1.0859
Cl4	3.7104	2.6861	1.8097		2.9752	4.6839	2.3514
Cl5	3.7104	2.6861	1.8097	2.9752		4.6839	2.3514
H6	1.0638	2.2667	3.7055	4.6839	4.6839		4.2194
H7	3.1977	2.1062	1.0859	2.3514	2.3514	4.2194

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	177.468	C2	C1	H6	178.803
C2	C3	Cl4	111.016	C2	C3	Cl5	111.016
C2	C3	H7	112.278	Cl4	C3	Cl5	110.572
Cl4	C3	H7	105.866	Cl5	C3	H7	105.866

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

using model chemistry: TPSSh/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	-0.103
2	C	0.200
3	C	-0.455
4	Cl	-0.006
5	Cl	-0.006
6	H	0.114
7	H	0.256

	x	y	z	Total
	-0.318	2.136	0.000	2.160
CHELPG
AIM
ESP

	x	y	z
x	6.653	-2.838	0.000
y	-2.838	8.016	0.000
z	0.000	0.000	7.968

<r²>	193.303
(<r²>)^1/2	13.903

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

using model chemistry: TPSSh/6-311G**

States and conformations

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