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	hartrees
Energy at 0K	-1035.011927
Energy at 298.15K	-1035.013252
HF Energy	-1033.750429
Nuclear repulsion energy	241.418779

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3523	3523	63.26
2	A'	3210	3210	0.87
3	A'	2288	2288	9.19
4	A'	1314	1314	25.53
5	A'	1029	1029	40.66
6	A'	742	742	56.10
7	A'	727	727	2.82
8	A'	476	476	4.44
9	A'	281	281	0.31
10	A'	219	219	2.96
11	A"	1258	1258	18.67
12	A"	808	808	145.17
13	A"	741	741	24.38
14	A"	484	484	1.37
15	A"	157	157	1.08

Atom	x (Å)	y (Å)	z (Å)
C1	-1.657	1.975	0.000
C2	-0.742	1.204	0.000
C3	0.389	0.294	0.000
Cl4	0.389	-0.715	1.464
Cl5	0.389	-0.715	-1.464
H6	-2.472	2.650	0.000
H7	1.321	0.836	0.000

	C1	C2	C3	Cl4	Cl5	H6	H7
C1		1.1961	2.6478	3.6833	3.6833	1.0581	3.1880
C2	1.1961		1.4519	2.6661	2.6661	2.2542	2.0956
C3	2.6478	1.4519		1.7783	1.7783	3.7060	1.0782
Cl4	3.6833	2.6661	1.7783		2.9282	4.6533	2.3279
Cl5	3.6833	2.6661	1.7783	2.9282		4.6533	2.3279
H6	1.0581	2.2542	3.7060	4.6533	4.6533		4.2039
H7	3.1880	2.0956	1.0782	2.3279	2.3279	4.2039

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	178.706	C2	C1	H6	179.524
C2	C3	Cl4	110.848	C2	C3	Cl5	110.848
C2	C3	H7	110.980	Cl4	C3	Cl5	110.841
Cl4	C3	H7	106.581	Cl5	C3	H7	106.581

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

using model chemistry: MP3=FULL/Def2TZVPP

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: MP3=FULL/Def2TZVPP

States and conformations

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