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	hartrees
Energy at 0K	-1034.804963
Energy at 298.15K	-1034.806148
HF Energy	-1033.760317
Nuclear repulsion energy	240.512708

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A'	3479	3350
2	A'	3146	3030
3	A'	2142	2063
4	A'	1286	1239
5	A'	1014	976
6	A'	716	689
7	A'	658	633
8	A'	458	441
9	A'	273	263
10	A'	209	201
11	A"	1230	1185
12	A"	777	748
13	A"	667	642
14	A"	467	450
15	A"	152	147

Atom	x (Å)	y (Å)	z (Å)
C1	-1.665	1.983	0.000
C2	-0.741	1.200	0.000
C3	0.390	0.301	0.000
Cl4	0.390	-0.718	1.470
Cl5	0.390	-0.718	-1.470
H6	-2.482	2.656	0.000
H7	1.327	0.840	0.000

	C1	C2	C3	Cl4	Cl5	H6	H7
C1		1.2112	2.6555	3.6978	3.6978	1.0580	3.2030
C2	1.2112		1.4446	2.6675	2.6675	2.2692	2.0989
C3	2.6555	1.4446		1.7881	1.7881	3.7135	1.0815
Cl4	3.6978	2.6675	1.7881		2.9399	4.6672	2.3377
Cl5	3.6978	2.6675	1.7881	2.9399		4.6672	2.3377
H6	1.0580	2.2692	3.7135	4.6672	4.6672		4.2193
H7	3.2030	2.0989	1.0815	2.3377	2.3377	4.2193

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	178.267	C2	C1	H6	179.249
C2	C3	Cl4	110.765	C2	C3	Cl5	110.765
C2	C3	H7	111.572	Cl4	C3	Cl5	110.589
Cl4	C3	H7	106.496	Cl5	C3	H7	106.496

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

using model chemistry: MP4=FULL/cc-pVTZ

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-pVTZ

States and conformations

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