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	hartrees
Energy at 0K	-1035.863146
Energy at 298.15K	-1035.864119
HF Energy	-1035.863146
Nuclear repulsion energy	236.861735

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3400	3400	62.92
2	A'	3060	3060	0.57
3	A'	2150	2150	15.13
4	A'	1229	1229	30.32
5	A'	976	976	59.07
6	A'	668	668	61.07
7	A'	645	645	10.17
8	A'	433	433	9.56
9	A'	252	252	0.22
10	A'	206	206	2.79
11	A"	1162	1162	15.18
12	A"	662	662	139.96
13	A"	639	639	72.43
14	A"	431	431	5.05
15	A"	150	150	1.46

Atom	x (Å)	y (Å)	z (Å)
C1	-1.645	2.016	0.000
C2	-0.730	1.226	0.000
C3	0.384	0.311	0.000
Cl4	0.384	-0.731	1.505
Cl5	0.384	-0.731	-1.505
H6	-2.458	2.708	0.000
H7	1.348	0.821	0.000

	C1	C2	C3	Cl4	Cl5	H6	H7
C1		1.2091	2.6503	3.7323	3.7323	1.0675	3.2225
C2	1.2091		1.4414	2.7086	2.7086	2.2766	2.1166
C3	2.6503	1.4414		1.8310	1.8310	3.7178	1.0901
Cl4	3.7323	2.7086	1.8310		3.0106	4.7087	2.3672
Cl5	3.7323	2.7086	1.8310	3.0106		4.7087	2.3672
H6	1.0675	2.2766	3.7178	4.7087	4.7087		4.2476
H7	3.2225	2.1166	1.0901	2.3672	2.3672	4.2476

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	178.587	C2	C1	H6	179.636
C2	C3	Cl4	111.176	C2	C3	Cl5	111.176
C2	C3	H7	112.727	Cl4	C3	Cl5	110.599
Cl4	C3	H7	105.442	Cl5	C3	H7	105.442

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

using model chemistry: BLYP/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	0.149
2	C	-0.372
3	C	-0.021
4	Cl	-0.098
5	Cl	-0.098
6	H	0.268
7	H	0.173

	x	y	z	Total
	-0.268	1.821	0.000	1.841
CHELPG
AIM
ESP

	x	y	z
x	8.296	-2.796	0.000
y	-2.796	9.541	0.000
z	0.000	0.000	9.298

<r²>	196.106
(<r²>)^1/2	14.004

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

using model chemistry: BLYP/Def2TZVPP

States and conformations

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