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	hartrees
Energy at 0K	-1035.385272
Energy at 298.15K	-1035.386302
HF Energy	-1035.385272
Nuclear repulsion energy	239.021626

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3402	3361	65.64
2	A'	3051	3014	0.77
3	A'	2162	2136	12.45
4	A'	1220	1205	29.56
5	A'	989	977	52.63
6	A'	682	674	45.52
7	A'	648	640	22.35
8	A'	446	441	7.70
9	A'	258	254	0.27
10	A'	205	203	3.00
11	A"	1159	1145	12.93
12	A"	690	681	203.93
13	A"	651	643	5.15
14	A"	444	438	0.78
15	A"	149	147	1.41

Atom	x (Å)	y (Å)	z (Å)
C1	-1.650	1.999	0.000
C2	-0.731	1.211	0.000
C3	0.385	0.301	0.000
Cl4	0.385	-0.723	1.486
Cl5	0.385	-0.723	-1.486
H6	-2.468	2.689	0.000
H7	1.345	0.826	0.000

	C1	C2	C3	Cl4	Cl5	H6	H7
C1		1.2104	2.6506	3.7092	3.7092	1.0705	3.2170
C2	1.2104		1.4404	2.6823	2.6823	2.2809	2.1118
C3	2.6506	1.4404		1.8043	1.8043	3.7211	1.0946
Cl4	3.7092	2.6823	1.8043		2.9711	4.6897	2.3515
Cl5	3.7092	2.6823	1.8043	2.9711		4.6897	2.3515
H6	1.0705	2.2809	3.7211	4.6897	4.6897		4.2445
H7	3.2170	2.1118	1.0946	2.3515	2.3515	4.2445

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	178.632	C2	C1	H6	179.597
C2	C3	Cl4	111.022	C2	C3	Cl5	111.022
C2	C3	H7	112.110	Cl4	C3	Cl5	110.841
Cl4	C3	H7	105.810	Cl5	C3	H7	105.810

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

using model chemistry: PBEPBE/Def2TZVPP

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	0.100
2	C	-0.295
3	C	-0.020
4	Cl	-0.085
5	Cl	-0.085
6	H	0.220
7	H	0.165

	x	y	z	Total
	-0.230	1.723	0.000	1.739
CHELPG
AIM
ESP

	x	y	z
x	8.264	-2.724	0.000
y	-2.724	9.369	0.000
z	0.000	0.000	9.088

<r²>	192.896
(<r²>)^1/2	13.889

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

using model chemistry: PBEPBE/Def2TZVPP

States and conformations

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