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	hartrees
Energy at 0K	-1034.706976
Energy at 298.15K	-1034.700587
HF Energy	-1033.644439
Nuclear repulsion energy	241.274847

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3664	3452	56.46
2	A'	3363	3169	1.66
3	A'	2433	2292	18.84
4	A'	1425	1343	38.72
5	A'	1075	1013	60.03
6	A'	823	775	50.47
7	A'	778	733	23.06
8	A'	508	479	5.52
9	A'	303	285	0.28
10	A'	241	227	3.39
11	A"	1378	1298	38.80
12	A"	862	812	219.44
13	A"	833	785	9.88
14	A"	525	495	1.30
15	A"	172	162	1.09

Atom	x (Å)	y (Å)	z (Å)
C1	-1.630	2.032	0.000
C2	-0.740	1.201	0.000
C3	0.384	0.288	0.000
Cl4	0.384	-0.726	1.467
Cl5	0.384	-0.726	-1.467
H6	-2.449	2.716	0.000
H7	1.329	0.829	0.000

	C1	C2	C3	Cl4	Cl5	H6	H7
C1		1.2182	2.6641	3.7165	3.7165	1.0670	3.1951
C2	1.2182		1.4474	2.6693	2.6693	2.2843	2.1023
C3	2.6641	1.4474		1.7830	1.7830	3.7309	1.0894
Cl4	3.7165	2.6693	1.7830		2.9335	4.6927	2.3370
Cl5	3.7165	2.6693	1.7830	2.9335		4.6927	2.3370
H6	1.0670	2.2843	3.7309	4.6927	4.6927		4.2239
H7	3.1951	2.1023	1.0894	2.3370	2.3370	4.2239

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	178.495	C2	C1	H6	179.543
C2	C3	Cl4	111.232	C2	C3	Cl5	111.232
C2	C3	H7	110.583	Cl4	C3	Cl5	110.695
Cl4	C3	H7	106.443	Cl5	C3	H7	106.443

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

using model chemistry: G2

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: G2

States and conformations

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