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	hartrees
Energy at 0K	-1034.354941
Energy at 298.15K	-1034.356080
HF Energy	-1033.642671
Nuclear repulsion energy	240.086343

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3496	3321	48.63
2	A'	3180	3020	1.21
3	A'	2252	2139	18.36
4	A'	1327	1260	28.83
5	A'	1033	981	45.84
6	A'	739	702	34.18
7	A'	626	595	28.73
8	A'	462	438	2.89
9	A'	286	271	0.39
10	A'	214	204	2.30
11	A"	1300	1235	25.96
12	A"	813	772	160.32
13	A"	618	587	21.46
14	A"	451	428	0.13
15	A"	147	140	0.72

Atom	x (Å)	y (Å)	z (Å)
C1	-1.635	2.025	0.000
C2	-0.743	1.209	0.000
C3	0.385	0.288	0.000
Cl4	0.385	-0.726	1.470
Cl5	0.385	-0.726	-1.470
H6	-2.453	2.714	0.000
H7	1.329	0.834	0.000

	C1	C2	C3	Cl4	Cl5	H6	H7
C1		1.2093	2.6648	3.7165	3.7165	1.0690	3.1946
C2	1.2093		1.4566	2.6790	2.6790	2.2778	2.1057
C3	2.6648	1.4566		1.7855	1.7855	3.7337	1.0900
Cl4	3.7165	2.6790	1.7855		2.9393	4.6955	2.3415
Cl5	3.7165	2.6790	1.7855	2.9393		4.6955	2.3415
H6	1.0690	2.2778	3.7337	4.6955	4.6955		4.2235
H7	3.1946	2.1057	1.0900	2.3415	2.3415	4.2235

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	176.750	C2	C1	H6	177.617
C2	C3	Cl4	111.043	C2	C3	Cl5	111.043
C2	C3	H7	110.739	Cl4	C3	Cl5	110.796
Cl4	C3	H7	106.516	Cl5	C3	H7	106.516

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

using model chemistry: CCSD=FULL/6-31G*

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/6-31G*

States and conformations

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