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	hartrees
Energy at 0K	-1034.348846
Energy at 298.15K	-1034.349928
HF Energy	-1033.651565
Nuclear repulsion energy	239.873873

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3517	3284	55.25
2	A'	3209	2996	0.46
3	A'	2236	2088	12.66
4	A'	1316	1229	30.88
5	A'	1025	958	43.93
6	A'	732	683	36.27
7	A'	627	585	32.66
8	A'	448	418	2.55
9	A'	279	260	0.59
10	A'	191	179	2.38
11	A"	1299	1213	27.50
12	A"	808	755	164.86
13	A"	628	587	25.88
14	A"	443	414	0.61
15	A"	138	129	1.18

Atom	x (Å)	y (Å)	z (Å)
C1	-1.640	2.026	0.000
C2	-0.742	1.211	0.000
C3	0.386	0.286	0.000
Cl4	0.386	-0.726	1.472
Cl5	0.386	-0.726	-1.472
H6	-2.451	2.716	0.000
H7	1.324	0.832	0.000

	C1	C2	C3	Cl4	Cl5	H6	H7
C1		1.2125	2.6707	3.7208	3.7208	1.0648	3.1953
C2	1.2125		1.4590	2.6816	2.6816	2.2770	2.1005
C3	2.6707	1.4590		1.7860	1.7860	3.7355	1.0856
Cl4	3.7208	2.6816	1.7860		2.9434	4.6971	2.3397
Cl5	3.7208	2.6816	1.7860	2.9434		4.6971	2.3397
H6	1.0648	2.2770	3.7355	4.6971	4.6971		4.2187
H7	3.1953	2.1005	1.0856	2.3397	2.3397	4.2187

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	177.129	C2	C1	H6	178.188
C2	C3	Cl4	111.057	C2	C3	Cl5	111.057
C2	C3	H7	110.415	Cl4	C3	Cl5	110.983
Cl4	C3	H7	106.570	Cl5	C3	H7	106.570

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

using model chemistry: CCSD/6-31+G**

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: CCSD/6-31+G**

States and conformations

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