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	hartrees
Energy at 0K	-1034.731029
Energy at 298.15K	-1034.724687
HF Energy	-1033.644310
Nuclear repulsion energy	240.917421

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3651	3651	59.40
2	A'	3350	3350	1.51
3	A'	2429	2429	19.77
4	A'	1415	1415	39.28
5	A'	1073	1073	60.94
6	A'	799	799	59.13
7	A'	771	771	10.68
8	A'	504	504	5.26
9	A'	300	300	0.26
10	A'	237	237	3.23
11	A"	1367	1367	37.89
12	A"	860	860	212.01
13	A"	806	806	14.35
14	A"	520	520	0.76
15	A"	169	169	1.01

Atom	x (Å)	y (Å)	z (Å)
C1	-1.631	2.005	0.000
C2	-0.740	1.221	0.000
C3	0.384	0.290	0.000
Cl4	0.384	-0.724	1.466
Cl5	0.384	-0.724	-1.466
H6	-2.434	2.697	0.000
H7	1.320	0.824	0.000

	C1	C2	C3	Cl4	Cl5	H6	H7
C1		1.1869	2.6457	3.6954	3.6954	1.0599	3.1784
C2	1.1869		1.4591	2.6822	2.6822	2.2468	2.0979
C3	2.6457	1.4591		1.7826	1.7826	3.7056	1.0776
Cl4	3.6954	2.6822	1.7826		2.9321	4.6681	2.3283
Cl5	3.6954	2.6822	1.7826	2.9321		4.6681	2.3283
H6	1.0599	2.2468	3.7056	4.6681	4.6681		4.1950
H7	3.1784	2.0979	1.0776	2.3283	2.3283	4.1950

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	178.251	C2	C1	H6	179.382
C2	C3	Cl4	111.274	C2	C3	Cl5	111.274
C2	C3	H7	110.687	Cl4	C3	Cl5	110.659
Cl4	C3	H7	106.362	Cl5	C3	H7	106.362

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

using model chemistry: CBS-Q

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: CBS-Q

States and conformations

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