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	hartrees
Energy at 0K	-1034.708185
Energy at 298.15K	-1034.709317
HF Energy	-1033.762316
Nuclear repulsion energy	239.960413

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A'	3451	3336
2	A'	3142	3038
3	A'	2171	2099
4	A'	1285	1242
5	A'	1004	971
6	A'	715	691
7	A'	654	633
8	A'	456	440
9	A'	270	261
10	A'	199	192
11	A"	1234	1193
12	A"	770	745
13	A"	660	638
14	A"	456	441
15	A"	144	139

Atom	x (Å)	y (Å)	z (Å)
C1	-1.678	1.980	0.000
C2	-0.746	1.207	0.000
C3	0.393	0.303	0.000
Cl4	0.393	-0.719	1.471
Cl5	0.393	-0.719	-1.471
H6	-2.503	2.652	0.000
H7	1.334	0.844	0.000

	C1	C2	C3	Cl4	Cl5	H6	H7
C1		1.2107	2.6642	3.7058	3.7058	1.0642	3.2190
C2	1.2107		1.4536	2.6776	2.6776	2.2749	2.1114
C3	2.6642	1.4536		1.7914	1.7914	3.7284	1.0860
Cl4	3.7058	2.6776	1.7914		2.9430	4.6808	2.3439
Cl5	3.7058	2.6776	1.7914	2.9430		4.6808	2.3439
H6	1.0642	2.2749	3.7284	4.6808	4.6808		4.2416
H7	3.2190	2.1114	1.0860	2.3439	2.3439	4.2416

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	178.810	C2	C1	H6	179.535
C2	C3	Cl4	110.778	C2	C3	Cl5	110.778
C2	C3	H7	111.662	Cl4	C3	Cl5	110.456
Cl4	C3	H7	106.504	Cl5	C3	H7	106.504

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

using model chemistry: QCISD(T)/aug-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: QCISD(T)/aug-cc-pVTZ

States and conformations

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