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	hartrees
Energy at 0K	-1035.361978
Energy at 298.15K	-1035.362944
HF Energy	-1035.361978
Nuclear repulsion energy	237.936400

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3411	3380	65.21
2	A'	3064	3036	0.88
3	A'	2167	2147	23.41
4	A'	1221	1210	39.59
5	A'	997	988	59.75
6	A'	678	672	58.95
7	A'	631	625	11.60
8	A'	429	425	9.18
9	A'	263	260	0.41
10	A'	195	193	3.18
11	A"	1175	1164	17.74
12	A"	680	674	239.49
13	A"	635	629	12.39
14	A"	422	418	0.88
15	A"	144	142	1.85

Atom	x (Å)	y (Å)	z (Å)
C1	-1.630	2.026	0.000
C2	-0.731	1.214	0.000
C3	0.382	0.303	0.000
Cl4	0.382	-0.730	1.495
Cl5	0.382	-0.730	-1.495
H6	-2.441	2.726	0.000
H7	1.344	0.825	0.000

	C1	C2	C3	Cl4	Cl5	H6	H7
C1		1.2115	2.6492	3.7254	3.7254	1.0710	3.2077
C2	1.2115		1.4384	2.6931	2.6931	2.2824	2.1115
C3	2.6492	1.4384		1.8170	1.8170	3.7202	1.0954
Cl4	3.7254	2.6931	1.8170		2.9906	4.7057	2.3623
Cl5	3.7254	2.6931	1.8170	2.9906		4.7057	2.3623
H6	1.0710	2.2824	3.7202	4.7057	4.7057		4.2358
H7	3.2077	2.1115	1.0954	2.3623	2.3623	4.2358

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	177.228	C2	C1	H6	178.661
C2	C3	Cl4	111.103	C2	C3	Cl5	111.103
C2	C3	H7	112.178	Cl4	C3	Cl5	110.759
Cl4	C3	H7	105.727	Cl5	C3	H7	105.727

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

using model chemistry: PBEPBE/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	-0.128
2	C	0.226
3	C	-0.504
4	Cl	0.011
5	Cl	0.011
6	H	0.121
7	H	0.263

	x	y	z	Total
	-0.323	2.103	0.000	2.127
CHELPG
AIM
ESP

	x	y	z
x	6.835	-2.991	0.000
y	-2.991	8.340	0.000
z	0.000	0.000	8.243

<r²>	194.799
(<r²>)^1/2	13.957

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

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

States and conformations

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