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	hartrees
Energy at 0K	-1034.438175
Energy at 298.15K	-1034.439294
HF Energy	-1033.693590
Nuclear repulsion energy	237.996740

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A'	3461	3319
2	A'	3152	3023
3	A'	2167	2078
4	A'	1275	1223
5	A'	1007	965
6	A'	711	682
7	A'	635	609
8	A'	452	433
9	A'	275	263
10	A'	209	201
11	A"	1224	1174
12	A"	774	742
13	A"	634	608
14	A"	455	436
15	A"	146	140

Atom	x (Å)	y (Å)	z (Å)
C1	-1.666	2.032	0.000
C2	-0.751	1.213	0.000
C3	0.391	0.294	0.000
Cl4	0.391	-0.730	1.482
Cl5	0.391	-0.730	-1.482
H6	-2.492	2.726	0.000
H7	1.342	0.847	0.000

	C1	C2	C3	Cl4	Cl5	H6	H7
C1		1.2276	2.6930	3.7489	3.7489	1.0788	3.2335
C2	1.2276		1.4663	2.6973	2.6973	2.3061	2.1254
C3	2.6930	1.4663		1.8012	1.8012	3.7717	1.0995
Cl4	3.7489	2.6973	1.8012		2.9635	4.7382	2.3630
Cl5	3.7489	2.6973	1.8012	2.9635		4.7382	2.3630
H6	1.0788	2.3061	3.7717	4.7382	4.7382		4.2700
H7	3.2335	2.1254	1.0995	2.3630	2.3630	4.2700

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	176.978	C2	C1	H6	178.245
C2	C3	Cl4	110.868	C2	C3	Cl5	110.868
C2	C3	H7	111.061	Cl4	C3	Cl5	110.703
Cl4	C3	H7	106.589	Cl5	C3	H7	106.589

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

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

States and conformations

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