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	hartrees
Energy at 0K	-1028.848050
Energy at 298.15K	-1028.849739
HF Energy	-1028.848050
Nuclear repulsion energy	240.455561

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3659	3302	66.67
2	A'	3345	3019	2.13
3	A'	2430	2193	19.33
4	A'	1441	1300	15.69
5	A'	1050	948	62.01
6	A'	959	866	34.59
7	A'	764	690	49.44
8	A'	518	468	6.28
9	A'	304	274	0.60
10	A'	260	234	4.24
11	A"	1353	1221	23.72
12	A"	971	876	12.45
13	A"	823	743	223.14
14	A"	553	499	0.28
15	A"	185	167	1.56

Atom	x (Å)	y (Å)	z (Å)
C1	-1.651	1.976	0.000
C2	-0.743	1.215	0.000
C3	0.388	0.310	0.000
Cl4	0.388	-0.720	1.472
Cl5	0.388	-0.720	-1.472
H6	-2.462	2.644	0.000
H7	1.315	0.851	0.000

	C1	C2	C3	Cl4	Cl5	H6	H7
C1		1.1849	2.6329	3.6870	3.6870	1.0512	3.1722
C2	1.1849		1.4481	2.6816	2.6816	2.2361	2.0898
C3	2.6329	1.4481		1.7971	1.7971	3.6840	1.0739
Cl4	3.6870	2.6816	1.7971		2.9447	4.6490	2.3450
Cl5	3.6870	2.6816	1.7971	2.9447		4.6490	2.3450
H6	1.0512	2.2361	3.6840	4.6490	4.6490		4.1813
H7	3.1722	2.0898	1.0739	2.3450	2.3450	4.1813

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	178.719	C2	C1	H6	179.572
C2	C3	Cl4	110.992	C2	C3	Cl5	110.992
C2	C3	H7	111.050	Cl4	C3	Cl5	110.028
Cl4	C3	H7	106.807	Cl5	C3	H7	106.807

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

using model chemistry: HF/3-21G*

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	-0.350
2	C	0.023
3	C	-0.443
4	Cl	0.032
5	Cl	0.032
6	H	0.359
7	H	0.346

	x	y	z	Total
	-0.258	2.202	0.000	2.217
CHELPG
AIM
ESP

	x	y	z
x	5.642	-2.365	0.000
y	-2.365	6.495	0.000
z	0.000	0.000	6.496

<r²>	191.400
(<r²>)^1/2	13.835

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

using model chemistry: HF/3-21G*

States and conformations

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