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	hartrees
Energy at 0K	-1035.465241
Energy at 298.15K
HF Energy	-1035.179571
Nuclear repulsion energy	240.198240

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3523	3523	68.53
2	A'	3170	3170	0.53
3	A'	2213	2213	25.16
4	A'	1285	1285	32.43
5	A'	1019	1019	51.67
6	A'	717	717	38.38
7	A'	646	646	23.67
8	A'	462	462	5.62
9	A'	271	271	0.21
10	A'	210	210	2.25
11	A"	1230	1230	21.99
12	A"	757	757	180.27
13	A"	657	657	16.64
14	A"	468	468	0.20
15	A"	154	154	0.75

Atom	x (Å)	y (Å)	z (Å)
C1	-1.657	1.983	0.000
C2	-0.735	1.207	0.000
C3	0.387	0.304	0.000
Cl4	0.387	-0.719	1.474
Cl5	0.387	-0.719	-1.474
H6	-2.474	2.660	0.000
H7	1.337	0.831	0.000

	C1	C2	C3	Cl4	Cl5	H6	H7
C1		1.2047	2.6454	3.6954	3.6954	1.0609	3.2078
C2	1.2047		1.4409	2.6731	2.6731	2.2656	2.1060
C3	2.6454	1.4409		1.7946	1.7946	3.7063	1.0858
Cl4	3.6954	2.6731	1.7946		2.9484	4.6669	2.3404
Cl5	3.6954	2.6731	1.7946	2.9484		4.6669	2.3404
H6	1.0609	2.2656	3.7063	4.6669	4.6669		4.2271
H7	3.2078	2.1060	1.0858	2.3404	2.3404	4.2271

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	178.732	C2	C1	H6	179.539
C2	C3	Cl4	110.950	C2	C3	Cl5	110.950
C2	C3	H7	112.159	Cl4	C3	Cl5	110.464
Cl4	C3	H7	106.055	Cl5	C3	H7	106.055

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

using model chemistry: B2PLYP=FULLultrafine/6-31G(2df,p)

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(2df,p)

States and conformations

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