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	hartrees
Energy at 0K	-1034.753141
Energy at 298.15K	-1034.754460
HF Energy	-1033.761904
Nuclear repulsion energy	241.425388

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3507	3325	60.07
2	A'	3187	3022	0.71
3	A'	2253	2136	11.65
4	A'	1317	1249	25.77
5	A'	1031	977	40.68
6	A'	735	696	36.97
7	A'	708	671	18.34
8	A'	474	450	4.05
9	A'	281	267	0.26
10	A'	219	207	2.84
11	A"	1260	1194	18.76
12	A"	811	769	141.02
13	A"	719	682	25.01
14	A"	484	459	1.10
15	A"	158	149	0.98

Atom	x (Å)	y (Å)	z (Å)
C1	-1.656	1.976	0.000
C2	-0.740	1.203	0.000
C3	0.388	0.297	0.000
Cl4	0.388	-0.716	1.464
Cl5	0.388	-0.716	-1.464
H6	-2.470	2.648	0.000
H7	1.321	0.837	0.000

	C1	C2	C3	Cl4	Cl5	H6	H7
C1		1.1983	2.6455	3.6833	3.6833	1.0562	3.1870
C2	1.1983		1.4474	2.6641	2.6641	2.2544	2.0933
C3	2.6455	1.4474		1.7799	1.7799	3.7016	1.0779
Cl4	3.6833	2.6641	1.7799		2.9279	4.6510	2.3291
Cl5	3.6833	2.6641	1.7799	2.9279		4.6510	2.3291
H6	1.0562	2.2544	3.7016	4.6510	4.6510		4.2014
H7	3.1870	2.0933	1.0779	2.3291	2.3291	4.2014

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	178.581	C2	C1	H6	179.375
C2	C3	Cl4	110.859	C2	C3	Cl5	110.859
C2	C3	H7	111.134	Cl4	C3	Cl5	110.669
Cl4	C3	H7	106.579	Cl5	C3	H7	106.579

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

using model chemistry: CCSD=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: CCSD=FULL/cc-pVTZ

States and conformations

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