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	hartrees
Energy at 0K	-1035.605396
Energy at 298.15K	-1035.606590
HF Energy	-1035.282129
Nuclear repulsion energy	240.256666

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3483	3341	66.75
2	A'	3160	3032	1.37
3	A'	2195	2106	14.46
4	A'	1286	1234	29.94
5	A'	1014	973	49.19
6	A'	712	683	42.92
7	A'	684	656	18.18
8	A'	462	443	5.64
9	A'	269	258	0.26
10	A'	210	202	2.92
11	A"	1226	1176	17.99
12	A"	744	714	178.04
13	A"	690	662	13.88
14	A"	465	446	0.00
15	A"	152	146	1.26

Atom	x (Å)	y (Å)	z (Å)
C1	-1.652	1.984	0.000
C2	-0.733	1.209	0.000
C3	0.386	0.303	0.000
Cl4	0.386	-0.720	1.475
Cl5	0.386	-0.720	-1.475
H6	-2.466	2.663	0.000
H7	1.331	0.830	0.000

	C1	C2	C3	Cl4	Cl5	H6	H7
C1		1.2026	2.6424	3.6935	3.6935	1.0595	3.1991
C2	1.2026		1.4400	2.6734	2.6734	2.2621	2.0990
C3	2.6424	1.4400		1.7948	1.7948	3.7019	1.0818
Cl4	3.6935	2.6734	1.7948		2.9497	4.6639	2.3387
Cl5	3.6935	2.6734	1.7948	2.9497		4.6639	2.3387
H6	1.0595	2.2621	3.7019	4.6639	4.6639		4.2165
H7	3.1991	2.0990	1.0818	2.3387	2.3387	4.2165

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	178.794	C2	C1	H6	179.655
C2	C3	Cl4	110.995	C2	C3	Cl5	110.995
C2	C3	H7	111.900	Cl4	C3	Cl5	110.519
Cl4	C3	H7	106.112	Cl5	C3	H7	106.112

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

using model chemistry: B2PLYP=FULL/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: B2PLYP=FULL/aug-cc-pVTZ

States and conformations

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