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	hartrees
Energy at 0K	-1033.920410
Energy at 298.15K	-1033.921414
HF Energy	-1033.544562
Nuclear repulsion energy	230.527264

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3475	3354	40.17
2	A'	3193	3083	3.32
3	A'	2084	2012	26.30
4	A'	1294	1249	27.33
5	A'	998	963	59.91
6	A'	671	647	71.84
7	A'	657	634	7.52
8	A'	429	414	5.06
9	A'	253	244	0.21
10	A'	197	191	2.88
11	A"	1237	1194	16.18
12	A"	707	682	143.58
13	A"	663	640	32.45
14	A"	450	435	0.08
15	A"	147	142	0.99

Atom	x (Å)	y (Å)	z (Å)
C1	-1.703	2.054	0.000
C2	-0.748	1.257	0.000
C3	0.397	0.342	0.000
Cl4	0.397	-0.750	1.548
Cl5	0.397	-0.750	-1.548
H6	-2.528	2.737	0.000
H7	1.361	0.858	0.000

	C1	C2	C3	Cl4	Cl5	H6	H7
C1		1.2440	2.7091	3.8297	3.8297	1.0713	3.2894
C2	1.2440		1.4653	2.7811	2.7811	2.3152	2.1464
C3	2.7091	1.4653		1.8943	1.8943	3.7804	1.0943
Cl4	3.8297	2.7811	1.8943		3.0955	4.8075	2.4320
Cl5	3.8297	2.7811	1.8943	3.0955		4.8075	2.4320
H6	1.0713	2.3152	3.7804	4.8075	4.8075		4.3194
H7	3.2894	2.1464	1.0943	2.4320	2.4320	4.3194

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	178.832	C2	C1	H6	179.841
C2	C3	Cl4	111.106	C2	C3	Cl5	111.106
C2	C3	H7	113.185	Cl4	C3	Cl5	109.579
Cl4	C3	H7	105.794	Cl5	C3	H7	105.794

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

using model chemistry: MP2/SDD

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: MP2/SDD

States and conformations

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