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	hartrees
Energy at 0K	-1035.219554
Energy at 298.15K	-1035.220564
HF Energy	-1035.090438
Nuclear repulsion energy	232.742782

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3508	3508	55.97
2	A'	3224	3224	0.22
3	A'	2197	2197	46.21
4	A'	1297	1297	33.05
5	A'	1034	1034	74.79
6	A'	686	686	81.49
7	A'	643	643	6.09
8	A'	433	433	9.32
9	A'	254	254	0.12
10	A'	205	205	3.38
11	A"	1227	1227	25.15
12	A"	691	691	209.44
13	A"	646	646	31.95
14	A"	440	440	1.20
15	A"	147	147	1.11

Atom	x (Å)	y (Å)	z (Å)
C1	-1.653	2.048	0.000
C2	-0.727	1.256	0.000
C3	0.385	0.346	0.000
Cl4	0.385	-0.749	1.536
Cl5	0.385	-0.749	-1.536
H6	-2.473	2.729	0.000
H7	1.357	0.828	0.000

	C1	C2	C3	Cl4	Cl5	H6	H7
C1		1.2190	2.6556	3.7862	3.7862	1.0654	3.2483
C2	1.2190		1.4368	2.7590	2.7590	2.2843	2.1276
C3	2.6556	1.4368		1.8858	1.8858	3.7210	1.0849
Cl4	3.7862	2.7590	1.8858		3.0714	4.7559	2.4058
Cl5	3.7862	2.7590	1.8858	3.0714		4.7559	2.4058
H6	1.0654	2.2843	3.7210	4.7559	4.7559		4.2758
H7	3.2483	2.1276	1.0849	2.4058	2.4058	4.2758

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	178.722	C2	C1	H6	179.140
C2	C3	Cl4	111.562	C2	C3	Cl5	111.562
C2	C3	H7	114.349	Cl4	C3	Cl5	109.049
Cl4	C3	H7	104.934	Cl5	C3	H7	104.934

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

using model chemistry: B2PLYP=FULL/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=FULL/6-31G

States and conformations

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