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	hartrees
Energy at 0K	-1034.323942
Energy at 298.15K	-1034.325028
HF Energy	-1033.642340
Nuclear repulsion energy	239.743559

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3491	3324	48.74
2	A'	3177	3025	1.32
3	A'	2238	2131	18.77
4	A'	1323	1260	29.81
5	A'	1029	980	47.14
6	A'	737	701	34.68
7	A'	614	584	28.92
8	A'	457	435	2.88
9	A'	283	270	0.46
10	A'	208	199	2.13
11	A"	1299	1237	26.65
12	A"	808	769	164.64
13	A"	605	577	20.86
14	A"	440	419	0.03
15	A"	142	135	0.71

Atom	x (Å)	y (Å)	z (Å)
C1	-1.637	2.030	0.000
C2	-0.745	1.210	0.000
C3	0.385	0.288	0.000
Cl4	0.385	-0.727	1.472
Cl5	0.385	-0.727	-1.472
H6	-2.455	2.719	0.000
H7	1.330	0.834	0.000

	C1	C2	C3	Cl4	Cl5	H6	H7
C1		1.2116	2.6693	3.7226	3.7226	1.0695	3.1989
C2	1.2116		1.4589	2.6826	2.6826	2.2806	2.1085
C3	2.6693	1.4589		1.7878	1.7878	3.7388	1.0905
Cl4	3.7226	2.6826	1.7878		2.9436	4.7021	2.3437
Cl5	3.7226	2.6826	1.7878	2.9436		4.7021	2.3437
H6	1.0695	2.2806	3.7388	4.7021	4.7021		4.2285
H7	3.1989	2.1085	1.0905	2.3437	2.3437	4.2285

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	176.624	C2	C1	H6	177.515
C2	C3	Cl4	111.030	C2	C3	Cl5	111.030
C2	C3	H7	110.773	Cl4	C3	Cl5	110.818
Cl4	C3	H7	106.501	Cl5	C3	H7	106.501

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

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

using model chemistry: QCISD/6-31G*

States and conformations

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