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	hartrees
Energy at 0K	-1035.549415
Energy at 298.15K	-1035.550603
HF Energy	-1035.268576
Nuclear repulsion energy	240.275708

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3485	3485	65.92
2	A'	3159	3159	0.73
3	A'	2192	2192	13.78
4	A'	1286	1286	29.05
5	A'	1010	1010	50.52
6	A'	713	713	45.57
7	A'	686	686	19.28
8	A'	462	462	5.67
9	A'	271	271	0.28
10	A'	212	212	2.96
11	A"	1229	1229	17.71
12	A"	746	746	179.34
13	A"	692	692	16.19
14	A"	465	465	0.02
15	A"	153	153	1.25

Atom	x (Å)	y (Å)	z (Å)
C1	-1.653	1.987	0.000
C2	-0.735	1.208	0.000
C3	0.387	0.300	0.000
Cl4	0.387	-0.720	1.474
Cl5	0.387	-0.720	-1.474
H6	-2.468	2.668	0.000
H7	1.331	0.829	0.000

	C1	C2	C3	Cl4	Cl5	H6	H7
C1		1.2041	2.6477	3.6963	3.6963	1.0612	3.2016
C2	1.2041		1.4438	2.6737	2.6737	2.2653	2.1011
C3	2.6477	1.4438		1.7921	1.7921	3.7089	1.0830
Cl4	3.6963	2.6737	1.7921		2.9475	4.6686	2.3376
Cl5	3.6963	2.6737	1.7921	2.9475		4.6686	2.3376
H6	1.0612	2.2653	3.7089	4.6686	4.6686		4.2207
H7	3.2016	2.1011	1.0830	2.3376	2.3376	4.2207

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	178.700	C2	C1	H6	179.553
C2	C3	Cl4	110.982	C2	C3	Cl5	110.982
C2	C3	H7	111.717	Cl4	C3	Cl5	110.650
Cl4	C3	H7	106.155	Cl5	C3	H7	106.155

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

using model chemistry: B2PLYP/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	0.094
2	C	-0.309
3	C	-0.022
4	Cl	-0.082
5	Cl	-0.082
6	H	0.241
7	H	0.159

	x	y	z	Total
	-0.209	1.741	0.000	1.753
CHELPG
AIM
ESP

	x	y	z
x	7.841	-2.404	0.000
y	-2.404	8.804	0.000
z	0.000	0.000	8.655

<r²>	191.401
(<r²>)^1/2	13.835

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

using model chemistry: B2PLYP/Def2TZVPP

States and conformations

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