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	hartrees
Energy at 0K	-1035.511195
Energy at 298.15K	-1035.512287
HF Energy	-1035.239564
Nuclear repulsion energy	239.428500

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3485	3485	53.39
2	A'	3175	3175	1.26
3	A'	2197	2197	23.98
4	A'	1303	1303	37.78
5	A'	1019	1019	56.16
6	A'	712	712	47.78
7	A'	643	643	20.30
8	A'	448	448	5.62
9	A'	279	279	0.40
10	A'	206	206	3.18
11	A"	1271	1271	24.12
12	A"	744	744	224.08
13	A"	639	639	6.47
14	A"	441	441	0.02
15	A"	144	144	1.56

Atom	x (Å)	y (Å)	z (Å)
C1	-1.625	2.025	0.000
C2	-0.736	1.209	0.000
C3	0.382	0.297	0.000
Cl4	0.382	-0.727	1.481
Cl5	0.382	-0.727	-1.481
H6	-2.434	2.715	0.000
H7	1.328	0.828	0.000

	C1	C2	C3	Cl4	Cl5	H6	H7
C1		1.2061	2.6479	3.7135	3.7135	1.0637	3.1859
C2	1.2061		1.4429	2.6816	2.6816	2.2694	2.0989
C3	2.6479	1.4429		1.8003	1.8003	3.7115	1.0850
Cl4	3.7135	2.6816	1.8003		2.9617	4.6870	2.3464
Cl5	3.7135	2.6816	1.8003	2.9617		4.6870	2.3464
H6	1.0637	2.2694	3.7115	4.6870	4.6870		4.2085
H7	3.1859	2.0989	1.0850	2.3464	2.3464	4.2085

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	176.673	C2	C1	H6	177.933
C2	C3	Cl4	111.074	C2	C3	Cl5	111.074
C2	C3	H7	111.474	Cl4	C3	Cl5	110.683
Cl4	C3	H7	106.162	Cl5	C3	H7	106.162

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

using model chemistry: B2PLYP=FULL/6-311G*

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

using model chemistry: B2PLYP=FULL/6-311G*

States and conformations

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