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	hartrees
Energy at 0K	-1035.393634
Energy at 298.15K	-1035.394659
HF Energy	-1035.393634
Nuclear repulsion energy	238.642114

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3399	3376	66.42
2	A'	3053	3032	0.85
3	A'	2164	2149	15.14
4	A'	1218	1210	29.96
5	A'	990	983	54.03
6	A'	680	675	45.93
7	A'	642	637	20.91
8	A'	444	440	7.88
9	A'	256	254	0.22
10	A'	203	202	2.94
11	A"	1156	1149	12.88
12	A"	686	681	207.35
13	A"	647	642	3.45
14	A"	441	438	1.30
15	A"	149	148	1.29

Atom	x (Å)	y (Å)	z (Å)
C1	-1.651	1.998	0.000
C2	-0.731	1.212	0.000
C3	0.385	0.305	0.000
Cl4	0.385	-0.724	1.489
Cl5	0.385	-0.724	-1.489
H6	-2.470	2.687	0.000
H7	1.346	0.827	0.000

	C1	C2	C3	Cl4	Cl5	H6	H7
C1		1.2097	2.6485	3.7113	3.7113	1.0702	3.2181
C2	1.2097		1.4390	2.6859	2.6859	2.2799	2.1130
C3	2.6485	1.4390		1.8100	1.8100	3.7187	1.0939
Cl4	3.7113	2.6859	1.8100		2.9790	4.6910	2.3553
Cl5	3.7113	2.6859	1.8100	2.9790		4.6910	2.3553
H6	1.0702	2.2799	3.7187	4.6910	4.6910		4.2454
H7	3.2181	2.1130	1.0939	2.3553	2.3553	4.2454

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	178.615	C2	C1	H6	179.594
C2	C3	Cl4	111.002	C2	C3	Cl5	111.002
C2	C3	H7	112.359	Cl4	C3	Cl5	110.752
Cl4	C3	H7	105.748	Cl5	C3	H7	105.748

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

using model chemistry: PBEPBE/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	-0.148
2	C	0.103
3	C	-0.117
4	Cl	-0.073
5	Cl	-0.073
6	H	0.148
7	H	0.159

	x	y	z	Total
	-0.260	1.802	0.000	1.821
CHELPG
AIM
ESP

	x	y	z
x	7.990	-2.824	0.000
y	-2.824	9.104	0.000
z	0.000	0.000	8.903

<r²>	193.352
(<r²>)^1/2	13.905

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

using model chemistry: PBEPBE/cc-pVTZ

States and conformations

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