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	hartrees
Energy at 0K	-1035.720338
Energy at 298.15K	-1035.721229
HF Energy	-1035.720338
Nuclear repulsion energy	231.387810

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3455	3455	48.48
2	A'	3148	3148	0.44
3	A'	2180	2180	53.02
4	A'	1247	1247	34.58
5	A'	1023	1023	85.28
6	A'	659	659	82.61
7	A'	622	622	8.37
8	A'	419	419	17.96
9	A'	242	242	0.11
10	A'	202	202	3.31
11	A"	1171	1171	20.06
12	A"	660	660	116.02
13	A"	604	604	139.08
14	A"	420	420	19.09
15	A"	149	149	1.25

Atom	x (Å)	y (Å)	z (Å)
C1	-1.666	2.032	0.000
C2	-0.725	1.255	0.000
C3	0.387	0.358	0.000
Cl4	0.387	-0.747	1.554
Cl5	0.387	-0.747	-1.554
H6	-2.496	2.706	0.000
H7	1.370	0.829	0.000

	C1	C2	C3	Cl4	Cl5	H6	H7
C1		1.2210	2.6493	3.7885	3.7885	1.0690	3.2654
C2	1.2210		1.4283	2.7670	2.7670	2.2900	2.1371
C3	2.6493	1.4283		1.9065	1.9065	3.7183	1.0901
Cl4	3.7885	2.7670	1.9065		3.1076	4.7590	2.4218
Cl5	3.7885	2.7670	1.9065	3.1076		4.7590	2.4218
H6	1.0690	2.2900	3.7183	4.7590	4.7590		4.2971
H7	3.2654	2.1371	1.0901	2.4218	2.4218	4.2971

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	179.343	C2	C1	H6	179.514
C2	C3	Cl4	111.337	C2	C3	Cl5	111.337
C2	C3	H7	115.465	Cl4	C3	Cl5	109.173
Cl4	C3	H7	104.522	Cl5	C3	H7	104.522

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

using model chemistry: B97D3/6-31G

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	-0.336
2	C	0.335
3	C	-0.608
4	Cl	0.036
5	Cl	0.036
6	H	0.262
7	H	0.275

	x	y	z	Total
	-0.598	2.829	0.000	2.892
CHELPG
AIM
ESP

	x	y	z
x	6.267	-3.246	0.000
y	-3.246	7.759	0.000
z	0.000	0.000	7.857

<r²>	203.326
(<r²>)^1/2	14.259

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

using model chemistry: B97D3/6-31G

States and conformations

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