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	hartrees
Energy at 0K	-1035.392537
Energy at 298.15K
HF Energy	-1035.163299
Nuclear repulsion energy	239.191457

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3515	3515	63.01
2	A'	3186	3186	0.85
3	A'	2214	2214	26.42
4	A'	1301	1301	37.26
5	A'	1021	1021	59.12
6	A'	718	718	42.85
7	A'	624	624	23.79
8	A'	455	455	6.07
9	A'	276	276	0.35
10	A'	208	208	2.13
11	A"	1259	1259	26.66
12	A"	755	755	200.97
13	A"	633	633	12.00
14	A"	454	454	0.26
15	A"	151	151	0.78

Atom	x (Å)	y (Å)	z (Å)
C1	-1.643	2.015	0.000
C2	-0.731	1.218	0.000
C3	0.384	0.298	0.000
Cl4	0.384	-0.727	1.481
Cl5	0.384	-0.727	-1.481
H6	-2.454	2.703	0.000
H7	1.335	0.822	0.000

	C1	C2	C3	Cl4	Cl5	H6	H7
C1		1.2108	2.6566	3.7174	3.7174	1.0637	3.2077
C2	1.2108		1.4461	2.6867	2.6867	2.2745	2.1038
C3	2.6566	1.4461		1.8005	1.8005	3.7203	1.0861
Cl4	3.7174	2.6867	1.8005		2.9613	4.6917	2.3444
Cl5	3.7174	2.6867	1.8005	2.9613		4.6917	2.3444
H6	1.0637	2.2745	3.7203	4.6917	4.6917		4.2300
H7	3.2077	2.1038	1.0861	2.3444	2.3444	4.2300

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	178.346	C2	C1	H6	179.126
C2	C3	Cl4	111.232	C2	C3	Cl5	111.232
C2	C3	H7	111.583	Cl4	C3	Cl5	110.643
Cl4	C3	H7	105.954	Cl5	C3	H7	105.954

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

using model chemistry: B2PLYP=FULLultrafine/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: B2PLYP=FULLultrafine/6-31G**

States and conformations

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