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	hartrees
Energy at 0K	-1034.848181
Energy at 298.15K	-1034.849390
HF Energy	-1033.746267
Nuclear repulsion energy	242.152268

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3496	3296	68.05
2	A'	3157	2976	1.63
3	A'	2146	2023	14.19
4	A'	1291	1217	26.69
5	A'	1028	969	40.79
6	A'	732	690	28.25
7	A'	672	633	26.80
8	A'	467	440	3.45
9	A'	280	264	0.34
10	A'	201	189	2.73
11	A"	1241	1170	17.07
12	A"	805	759	146.46
13	A"	672	633	24.09
14	A"	471	444	0.85
15	A"	148	139	1.15

Atom	x (Å)	y (Å)	z (Å)
C1	-1.665	1.973	0.000
C2	-0.737	1.194	0.000
C3	0.389	0.294	0.000
Cl4	0.389	-0.713	1.455
Cl5	0.389	-0.713	-1.455
H6	-2.484	2.647	0.000
H7	1.329	0.838	0.000

	C1	C2	C3	Cl4	Cl5	H6	H7
C1		1.2110	2.6521	3.6808	3.6808	1.0617	3.2010
C2	1.2110		1.4413	2.6501	2.6501	2.2727	2.0960
C3	2.6521	1.4413		1.7698	1.7698	3.7138	1.0857
Cl4	3.6808	2.6501	1.7698		2.9097	4.6548	2.3254
Cl5	3.6808	2.6501	1.7698	2.9097		4.6548	2.3254
H6	1.0617	2.2727	3.7138	4.6548	4.6548		4.2204
H7	3.2010	2.0960	1.0857	2.3254	2.3254	4.2204

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	178.637	C2	C1	H6	179.472
C2	C3	Cl4	110.824	C2	C3	Cl5	110.824
C2	C3	H7	111.306	Cl4	C3	Cl5	110.575
Cl4	C3	H7	106.576	Cl5	C3	H7	106.576

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

using model chemistry: MP2=FULL/6-311+G(3df,2p)

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: MP2=FULL/6-311+G(3df,2p)

States and conformations

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