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	hartrees
Energy at 0K	-1034.678012
Energy at 298.15K	-1034.679136
HF Energy	-1033.745518
Nuclear repulsion energy	240.221403

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A'	3451	3257
2	A'	3116	2941
3	A'	2116	1997
4	A'	1279	1207
5	A'	1001	944
6	A'	714	674
7	A'	647	611
8	A'	455	429
9	A'	273	258
10	A'	198	187
11	A"	1227	1158
12	A"	776	732
13	A"	651	614
14	A"	457	432
15	A"	146	137

Atom	x (Å)	y (Å)	z (Å)
C1	-1.676	1.984	0.000
C2	-0.744	1.204	0.000
C3	0.392	0.299	0.000
Cl4	0.392	-0.718	1.469
Cl5	0.392	-0.718	-1.469
H6	-2.500	2.660	0.000
H7	1.336	0.843	0.000

	C1	C2	C3	Cl4	Cl5	H6	H7
C1		1.2154	2.6672	3.7059	3.7059	1.0656	3.2206
C2	1.2154		1.4521	2.6724	2.6724	2.2809	2.1105
C3	2.6672	1.4521		1.7866	1.7866	3.7328	1.0892
Cl4	3.7059	2.6724	1.7866		2.9373	4.6829	2.3419
Cl5	3.7059	2.6724	1.7866	2.9373		4.6829	2.3419
H6	1.0656	2.2809	3.7328	4.6829	4.6829		4.2440
H7	3.2206	2.1105	1.0892	2.3419	2.3419	4.2440

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	178.645	C2	C1	H6	179.480
C2	C3	Cl4	110.787	C2	C3	Cl5	110.787
C2	C3	H7	111.506	Cl4	C3	Cl5	110.573
Cl4	C3	H7	106.515	Cl5	C3	H7	106.515

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

using model chemistry: MP4/6-311+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: MP4/6-311+G(3df,2p)

States and conformations

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