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	hartrees
Energy at 0K	-1034.443990
Energy at 298.15K	-1034.445238
HF Energy	-1033.720834
Nuclear repulsion energy	240.145951

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3490	3490	55.58
2	A'	3179	3179	1.73
3	A'	2223	2223	15.57
4	A'	1310	1310	37.99
5	A'	1024	1024	42.09
6	A'	740	740	46.08
7	A'	697	697	8.41
8	A'	459	459	3.58
9	A'	290	290	0.46
10	A'	214	214	3.31
11	A"	1301	1301	27.94
12	A"	813	813	175.72
13	A"	698	698	10.02
14	A"	451	451	2.05
15	A"	145	145	1.45

Atom	x (Å)	y (Å)	z (Å)
C1	-1.634	2.023	0.000
C2	-0.748	1.204	0.000
C3	0.385	0.285	0.000
Cl4	0.385	-0.724	1.471
Cl5	0.385	-0.724	-1.471
H6	-2.442	2.719	0.000
H7	1.320	0.842	0.000

	C1	C2	C3	Cl4	Cl5	H6	H7
C1		1.2078	2.6651	3.7142	3.7142	1.0663	3.1818
C2	1.2078		1.4587	2.6768	2.6768	2.2737	2.0988
C3	2.6651	1.4587		1.7841	1.7841	3.7314	1.0878
Cl4	3.7142	2.6768	1.7841		2.9426	4.6926	2.3431
Cl5	3.7142	2.6768	1.7841	2.9426		4.6926	2.3431
H6	1.0663	2.2737	3.7314	4.6926	4.6926		4.2046
H7	3.1818	2.0988	1.0878	2.3431	2.3431	4.2046

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	176.290	C2	C1	H6	177.998
C2	C3	Cl4	110.872	C2	C3	Cl5	110.872
C2	C3	H7	110.163	Cl4	C3	Cl5	111.112
Cl4	C3	H7	106.831	Cl5	C3	H7	106.831

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

using model chemistry: CCSD/6-311G**

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/6-311G**

States and conformations

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