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	hartrees
Energy at 0K	-1035.506067
Energy at 298.15K	-1035.507306
HF Energy	-1035.506067
Nuclear repulsion energy	241.484854

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3476	3476	70.38
2	A'	3136	3136	1.85
3	A'	2245	2245	10.90
4	A'	1273	1273	29.17
5	A'	1020	1020	46.46
6	A'	720	720	49.37
7	A'	703	703	13.68
8	A'	469	469	5.61
9	A'	274	274	0.29
10	A'	212	212	3.08
11	A"	1215	1215	15.67
12	A"	760	760	178.01
13	A"	712	712	17.57
14	A"	473	473	0.05
15	A"	154	154	1.33

Atom	x (Å)	y (Å)	z (Å)
C1	-1.640	1.983	0.000
C2	-0.731	1.205	0.000
C3	0.384	0.294	0.000
Cl4	0.384	-0.717	1.465
Cl5	0.384	-0.717	-1.465
H6	-2.454	2.669	0.000
H7	1.331	0.827	0.000

	C1	C2	C3	Cl4	Cl5	H6	H7
C1		1.1972	2.6365	3.6793	3.6793	1.0639	3.1885
C2	1.1972		1.4394	2.6615	2.6615	2.2611	2.0964
C3	2.6365	1.4394		1.7803	1.7803	3.7004	1.0869
Cl4	3.6793	2.6615	1.7803		2.9306	4.6547	2.3299
Cl5	3.6793	2.6615	1.7803	2.9306		4.6547	2.3299
H6	1.0639	2.2611	3.7004	4.6547	4.6547		4.2093
H7	3.1885	2.0964	1.0869	2.3299	2.3299	4.2093

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	178.665	C2	C1	H6	179.555
C2	C3	Cl4	111.060	C2	C3	Cl5	111.060
C2	C3	H7	111.397	Cl4	C3	Cl5	110.783
Cl4	C3	H7	106.166	Cl5	C3	H7	106.166

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

using model chemistry: HSEh1PBE/6-311+G(3df,2p)

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	0.043
2	C	0.507
3	C	-0.598
4	Cl	-0.188
5	Cl	-0.188
6	H	0.211
7	H	0.213

	x	y	z	Total
	-0.239	1.739	0.000	1.755
CHELPG
AIM
ESP

	x	y	z
x	8.940	-2.375	0.000
y	-2.375	9.876	0.000
z	0.000	0.000	9.635

<r²>	189.744
(<r²>)^1/2	13.775

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

using model chemistry: HSEh1PBE/6-311+G(3df,2p)

States and conformations

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