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	hartrees
Energy at 0K	-1035.357797
Energy at 298.15K	-1035.358696
HF Energy	-1035.357797
Nuclear repulsion energy	237.911559

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3398	3363	50.88
2	A'	3066	3034	1.32
3	A'	2167	2145	24.04
4	A'	1238	1225	38.55
5	A'	998	987	61.61
6	A'	676	669	51.51
7	A'	598	591	21.17
8	A'	427	423	9.32
9	A'	263	260	0.38
10	A'	194	192	2.91
11	A"	1195	1183	18.42
12	A"	675	668	254.23
13	A"	597	591	0.08
14	A"	418	414	1.35
15	A"	142	140	1.77

Atom	x (Å)	y (Å)	z (Å)
C1	-1.627	2.030	0.000
C2	-0.731	1.214	0.000
C3	0.381	0.303	0.000
Cl4	0.381	-0.730	1.495
Cl5	0.381	-0.730	-1.495
H6	-2.443	2.726	0.000
H7	1.344	0.825	0.000

	C1	C2	C3	Cl4	Cl5	H6	H7
C1		1.2118	2.6491	3.7266	3.7266	1.0725	3.2064
C2	1.2118		1.4382	2.6932	2.6932	2.2840	2.1116
C3	2.6491	1.4382		1.8172	1.8172	3.7216	1.0955
Cl4	3.7266	2.6932	1.8172		2.9905	4.7072	2.3626
Cl5	3.7266	2.6932	1.8172	2.9905		4.7072	2.3626
H6	1.0725	2.2840	3.7216	4.7072	4.7072		4.2375
H7	3.2064	2.1116	1.0955	2.3626	2.3626	4.2375

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	177.013	C2	C1	H6	178.177
C2	C3	Cl4	111.108	C2	C3	Cl5	111.108
C2	C3	H7	112.186	Cl4	C3	Cl5	110.738
Cl4	C3	H7	105.728	Cl5	C3	H7	105.728

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

using model chemistry: PBEPBEultrafine/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	-0.248
2	C	0.283
3	C	-0.660
4	Cl	0.019
5	Cl	0.019
6	H	0.249
7	H	0.337

	x	y	z	Total
	-0.347	2.128	0.000	2.156
CHELPG
AIM
ESP

	x	y	z
x	6.785	-2.975	0.000
y	-2.975	8.310	0.000
z	0.000	0.000	8.221

<r²>	194.831
(<r²>)^1/2	13.958

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

using model chemistry: PBEPBEultrafine/6-311G*

States and conformations

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