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	hartrees
Energy at 0K	-1035.957301
Energy at 298.15K	-1035.958436
HF Energy	-1035.957301
Nuclear repulsion energy	239.535249

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3464	3344	65.26
2	A'	3134	3025	1.31
3	A'	2215	2138	14.04
4	A'	1265	1221	32.21
5	A'	1004	969	55.50
6	A'	704	679	59.50
7	A'	678	655	8.02
8	A'	453	437	7.48
9	A'	260	251	0.24
10	A'	209	202	3.20
11	A"	1201	1159	16.89
12	A"	711	686	205.99
13	A"	685	661	5.50
14	A"	454	438	0.68
15	A"	151	146	1.38

Atom	x (Å)	y (Å)	z (Å)
C1	-1.652	1.985	0.000
C2	-0.734	1.211	0.000
C3	0.386	0.307	0.000
Cl4	0.386	-0.721	1.482
Cl5	0.386	-0.721	-1.482
H6	-2.468	2.667	0.000
H7	1.338	0.828	0.000

	C1	C2	C3	Cl4	Cl5	H6	H7
C1		1.2007	2.6397	3.6979	3.6979	1.0635	3.2058
C2	1.2007		1.4391	2.6803	2.6803	2.2642	2.1070
C3	2.6397	1.4391		1.8040	1.8040	3.7032	1.0848
Cl4	3.6979	2.6803	1.8040		2.9644	4.6712	2.3455
Cl5	3.6979	2.6803	1.8040	2.9644		4.6712	2.3455
H6	1.0635	2.2642	3.7032	4.6712	4.6712		4.2271
H7	3.2058	2.1070	1.0848	2.3455	2.3455	4.2271

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	178.731	C2	C1	H6	179.667
C2	C3	Cl4	110.973	C2	C3	Cl5	110.973
C2	C3	H7	112.437	Cl4	C3	Cl5	110.492
Cl4	C3	H7	105.871	Cl5	C3	H7	105.871

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

using model chemistry: TPSSh/aug-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	-1.022
2	C	0.804
3	C	0.339
4	Cl	-0.261
5	Cl	-0.261
6	H	0.250
7	H	0.149

	x	y	z	Total
	-0.292	1.856	0.000	1.879
CHELPG
AIM
ESP

	x	y	z
x	9.212	-2.481	0.000
y	-2.481	10.188	0.000
z	0.000	0.000	10.002

<r²>	192.169
(<r²>)^1/2	13.863

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

using model chemistry: TPSSh/aug-cc-pVTZ

States and conformations

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