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	hartrees
Energy at 0K	-1034.440046
Energy at 298.15K	-1034.441151
HF Energy	-1033.692887
Nuclear repulsion energy	237.901155

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A'	3468	3347
2	A'	3146	3036
3	A'	2123	2049
4	A'	1273	1229
5	A'	1008	973
6	A'	711	686
7	A'	627	605
8	A'	451	435
9	A'	274	264
10	A'	209	202
11	A"	1223	1180
12	A"	773	746
13	A"	624	602
14	A"	454	438
15	A"	146	141

Atom	x (Å)	y (Å)	z (Å)
C1	-1.667	2.034	0.000
C2	-0.749	1.212	0.000
C3	0.391	0.295	0.000
Cl4	0.391	-0.730	1.482
Cl5	0.391	-0.730	-1.482
H6	-2.491	2.729	0.000
H7	1.344	0.845	0.000

	C1	C2	C3	Cl4	Cl5	H6	H7
C1		1.2319	2.6942	3.7511	3.7511	1.0782	3.2374
C2	1.2319		1.4633	2.6961	2.6961	2.3099	2.1254
C3	2.6942	1.4633		1.8022	1.8022	3.7725	1.1004
Cl4	3.7511	2.6961	1.8022		2.9649	4.7400	2.3634
Cl5	3.7511	2.6961	1.8022	2.9649		4.7400	2.3634
H6	1.0782	2.3099	3.7725	4.7400	4.7400		4.2733
H7	3.2374	2.1254	1.1004	2.3634	2.3634	4.2733

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	176.972	C2	C1	H6	178.290
C2	C3	Cl4	110.880	C2	C3	Cl5	110.880
C2	C3	H7	111.210	Cl4	C3	Cl5	110.690
Cl4	C3	H7	106.506	Cl5	C3	H7	106.506

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

using model chemistry: MP4=FULL/cc-pVDZ

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: MP4=FULL/cc-pVDZ

States and conformations

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