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	hartrees
Energy at 0K	-1034.437492
Energy at 298.15K	-1034.438616
HF Energy	-1033.693677
Nuclear repulsion energy	238.048910

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A'	3462	3335
2	A'	3153	3037
3	A'	2170	2091
4	A'	1276	1229
5	A'	1007	970
6	A'	712	685
7	A'	636	613
8	A'	453	436
9	A'	275	265
10	A'	210	202
11	A"	1225	1180
12	A"	775	747
13	A"	636	612
14	A"	456	439
15	A"	146	141

Atom	x (Å)	y (Å)	z (Å)
C1	-1.666	2.031	0.000
C2	-0.751	1.213	0.000
C3	0.391	0.294	0.000
Cl4	0.391	-0.729	1.482
Cl5	0.391	-0.729	-1.482
H6	-2.491	2.726	0.000
H7	1.342	0.846	0.000

	C1	C2	C3	Cl4	Cl5	H6	H7
C1		1.2272	2.6924	3.7479	3.7479	1.0786	3.2330
C2	1.2272		1.4661	2.6968	2.6968	2.3056	2.1252
C3	2.6924	1.4661		1.8007	1.8007	3.7711	1.0994
Cl4	3.7479	2.6968	1.8007		2.9630	4.7373	2.3624
Cl5	3.7479	2.6968	1.8007	2.9630		4.7373	2.3624
H6	1.0786	2.3056	3.7711	4.7373	4.7373		4.2691
H7	3.2330	2.1252	1.0994	2.3624	2.3624	4.2691

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	176.993	C2	C1	H6	178.315
C2	C3	Cl4	110.865	C2	C3	Cl5	110.865
C2	C3	H7	111.059	Cl4	C3	Cl5	110.724
Cl4	C3	H7	106.582	Cl5	C3	H7	106.582

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

using model chemistry: CCSD(T)=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: CCSD(T)=FULL/cc-pVDZ

States and conformations

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