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	hartrees
Energy at 0K	-1035.869721
Energy at 298.15K	-1035.870621
HF Energy	-1035.869721
Nuclear repulsion energy	237.297663

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3428	3379	61.97
2	A'	3092	3047	0.46
3	A'	2179	2148	19.16
4	A'	1234	1217	39.50
5	A'	990	976	63.75
6	A'	670	660	61.21
7	A'	612	603	15.27
8	A'	429	423	10.75
9	A'	254	251	0.24
10	A'	189	187	3.05
11	A"	1182	1165	19.96
12	A"	660	651	231.72
13	A"	609	600	9.44
14	A"	420	414	4.11
15	A"	140	138	1.58

Atom	x (Å)	y (Å)	z (Å)
C1	-1.645	2.005	0.000
C2	-0.729	1.219	0.000
C3	0.384	0.311	0.000
Cl4	0.384	-0.727	1.505
Cl5	0.384	-0.727	-1.505
H6	-2.461	2.693	0.000
H7	1.344	0.826	0.000

	C1	C2	C3	Cl4	Cl5	H6	H7
C1		1.2078	2.6434	3.7212	3.7212	1.0667	3.2132
C2	1.2078		1.4358	2.6997	2.6997	2.2745	2.1092
C3	2.6434	1.4358		1.8283	1.8283	3.7101	1.0890
Cl4	3.7212	2.6997	1.8283		3.0100	4.6960	2.3658
Cl5	3.7212	2.6997	1.8283	3.0100		4.6960	2.3658
H6	1.0667	2.2745	3.7101	4.6960	4.6960		4.2379
H7	3.2132	2.1092	1.0890	2.3658	2.3658	4.2379

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	178.585	C2	C1	H6	179.524
C2	C3	Cl4	111.034	C2	C3	Cl5	111.034
C2	C3	H7	112.589	Cl4	C3	Cl5	110.810
Cl4	C3	H7	105.564	Cl5	C3	H7	105.564

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

using model chemistry: B97D3/TZVP

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	-0.114
2	C	0.067
3	C	-0.184
4	Cl	-0.065
5	Cl	-0.065
6	H	0.150
7	H	0.211

	x	y	z	Total
	-0.312	2.032	0.000	2.055
CHELPG
AIM
ESP

	x	y	z
x	7.538	-2.842	0.000
y	-2.842	8.744	0.000
z	0.000	0.000	8.540

<r²>	195.185
(<r²>)^1/2	13.971

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

using model chemistry: B97D3/TZVP

States and conformations

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