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	hartrees
Energy at 0K	-1035.353997
Energy at 298.15K	-1035.355169
HF Energy	-1035.353997
Nuclear repulsion energy	240.050036

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3513	3348	60.61
2	A'	3171	3023	0.73
3	A'	2269	2162	22.48
4	A'	1298	1237	35.31
5	A'	1030	982	59.92
6	A'	724	690	44.13
7	A'	646	615	26.50
8	A'	465	443	6.81
9	A'	277	264	0.36
10	A'	213	203	2.66
11	A"	1254	1196	23.11
12	A"	763	728	210.75
13	A"	658	627	14.31
14	A"	467	446	0.08
15	A"	154	147	0.99

Atom	x (Å)	y (Å)	z (Å)
C1	-1.636	2.008	0.000
C2	-0.730	1.213	0.000
C3	0.383	0.294	0.000
Cl4	0.383	-0.724	1.475
Cl5	0.383	-0.724	-1.475
H6	-2.451	2.699	0.000
H7	1.336	0.823	0.000

	C1	C2	C3	Cl4	Cl5	H6	H7
C1		1.2053	2.6486	3.7034	3.7034	1.0679	3.1999
C2	1.2053		1.4436	2.6770	2.6770	2.2731	2.1029
C3	2.6486	1.4436		1.7920	1.7920	3.7164	1.0904
Cl4	3.7034	2.6770	1.7920		2.9498	4.6817	2.3404
Cl5	3.7034	2.6770	1.7920	2.9498		4.6817	2.3404
H6	1.0679	2.2731	3.7164	4.6817	4.6817		4.2260
H7	3.1999	2.1029	1.0904	2.3404	2.3404	4.2260

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	178.297	C2	C1	H6	179.031
C2	C3	Cl4	111.204	C2	C3	Cl5	111.204
C2	C3	H7	111.413	Cl4	C3	Cl5	110.781
Cl4	C3	H7	106.001	Cl5	C3	H7	106.001

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

using model chemistry: PBE1PBE/6-31G**

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	-0.444
2	C	0.386
3	C	-0.551
4	Cl	0.030
5	Cl	0.030
6	H	0.255
7	H	0.294

	x	y	z	Total
	-0.296	2.080	0.000	2.101
CHELPG
AIM
ESP

	x	y	z
x	6.368	-2.650	0.000
y	-2.650	7.393	0.000
z	0.000	0.000	7.101

<r²>	191.374
(<r²>)^1/2	13.834

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

using model chemistry: PBE1PBE/6-31G**

States and conformations

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