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	hartrees
Energy at 0K	-1029.330884
Energy at 298.15K	-1029.332300
HF Energy	-1028.847367
Nuclear repulsion energy	239.234290

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3551	3304	52.68
2	A'	3253	3027	0.89
3	A'	2325	2163	18.29
4	A'	1378	1282	14.44
5	A'	1014	943	53.84
6	A'	794	739	38.63
7	A'	731	680	33.05
8	A'	485	451	4.61
9	A'	289	269	0.25
10	A'	237	220	4.08
11	A"	1312	1221	20.32
12	A"	790	735	72.38
13	A"	781	727	129.75
14	A"	505	470	1.19
15	A"	164	153	1.44

Atom	x (Å)	y (Å)	z (Å)
C1	-1.661	1.996	0.000
C2	-0.750	1.217	0.000
C3	0.390	0.310	0.000
Cl4	0.390	-0.725	1.476
Cl5	0.390	-0.725	-1.476
H6	-2.478	2.672	0.000
H7	1.326	0.854	0.000

	C1	C2	C3	Cl4	Cl5	H6	H7
C1		1.1991	2.6556	3.7142	3.7142	1.0602	3.1982
C2	1.1991		1.4569	2.6929	2.6929	2.2592	2.1076
C3	2.6556	1.4569		1.8032	1.8032	3.7158	1.0830
Cl4	3.7142	2.6929	1.8032		2.9529	4.6850	2.3563
Cl5	3.7142	2.6929	1.8032	2.9529		4.6850	2.3563
H6	1.0602	2.2592	3.7158	4.6850	4.6850		4.2163
H7	3.1982	2.1076	1.0830	2.3563	2.3563	4.2163

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	177.962	C2	C1	H6	179.043
C2	C3	Cl4	110.939	C2	C3	Cl5	110.939
C2	C3	H7	111.304	Cl4	C3	Cl5	109.928
Cl4	C3	H7	106.782	Cl5	C3	H7	106.782

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

using model chemistry: CID/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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All results from a given calculation for CHCl2CCH (3,3-dichloropropyne)

using model chemistry: CID/3-21G*

States and conformations

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