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	hartrees
Energy at 0K	-1035.325241
Energy at 298.15K	-1035.326245
HF Energy	-1035.325241
Nuclear repulsion energy	237.354075

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3418	3398	71.16
2	A'	3051	3033	0.43
3	A'	2173	2160	20.18
4	A'	1203	1196	38.80
5	A'	996	990	55.92
6	A'	679	675	48.49
7	A'	633	629	14.49
8	A'	441	438	8.91
9	A'	259	258	0.22
10	A'	202	201	2.69
11	A"	1136	1130	14.40
12	A"	691	687	213.97
13	A"	639	635	1.50
14	A"	440	437	1.72
15	A"	148	147	1.16

Atom	x (Å)	y (Å)	z (Å)
C1	-1.655	2.020	0.000
C2	-0.734	1.217	0.000
C3	0.386	0.304	0.000
Cl4	0.386	-0.730	1.495
Cl5	0.386	-0.730	-1.495
H6	-2.478	2.720	0.000
H7	1.357	0.833	0.000

	C1	C2	C3	Cl4	Cl5	H6	H7
C1		1.2222	2.6669	3.7370	3.7370	1.0797	3.2374
C2	1.2222		1.4451	2.6984	2.6984	2.3019	2.1253
C3	2.6669	1.4451		1.8180	1.8180	3.7467	1.1052
Cl4	3.7370	2.6984	1.8180		2.9909	4.7262	2.3707
Cl5	3.7370	2.6984	1.8180	2.9909		4.7262	2.3707
H6	1.0797	2.3019	3.7467	4.7262	4.7262		4.2733
H7	3.2374	2.1253	1.1052	2.3707	2.3707	4.2733

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	178.140	C2	C1	H6	179.333
C2	C3	Cl4	111.061	C2	C3	Cl5	111.061
C2	C3	H7	112.206	Cl4	C3	Cl5	110.693
Cl4	C3	H7	105.794	Cl5	C3	H7	105.794

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

using model chemistry: PBEPBE/cc-pVDZ

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	-0.329
2	C	0.569
3	C	-0.331
4	Cl	-0.025
5	Cl	-0.025
6	H	0.001
7	H	0.141

	x	y	z	Total
	-0.278	1.877	0.000	1.897
CHELPG
AIM
ESP

	x	y	z
x	6.852	-2.969	0.000
y	-2.969	8.009	0.000
z	0.000	0.000	7.680

<r²>	194.952
(<r²>)^1/2	13.963

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

using model chemistry: PBEPBE/cc-pVDZ

States and conformations

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