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	hartrees
Energy at 0K	-1034.798868
Energy at 298.15K	-1034.800083
HF Energy	-1033.761125
Nuclear repulsion energy	240.730957

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A'	3480	3334
2	A'	3161	3029
3	A'	2199	2106
4	A'	1293	1239
5	A'	1014	971
6	A'	720	690
7	A'	672	644
8	A'	462	442
9	A'	275	264
10	A'	210	201
11	A"	1237	1185
12	A"	785	752
13	A"	683	654
14	A"	470	450
15	A"	153	146

Atom	x (Å)	y (Å)	z (Å)
C1	-1.663	1.980	0.000
C2	-0.742	1.202	0.000
C3	0.390	0.299	0.000
Cl4	0.390	-0.717	1.468
Cl5	0.390	-0.717	-1.468
H6	-2.481	2.651	0.000
H7	1.325	0.840	0.000

	C1	C2	C3	Cl4	Cl5	H6	H7
C1		1.2055	2.6533	3.6941	3.6941	1.0581	3.1978
C2	1.2055		1.4481	2.6687	2.6687	2.2635	2.0983
C3	2.6533	1.4481		1.7859	1.7859	3.7114	1.0800
Cl4	3.6941	2.6687	1.7859		2.9369	4.6631	2.3356
Cl5	3.6941	2.6687	1.7859	2.9369		4.6631	2.3356
H6	1.0581	2.2635	3.7114	4.6631	4.6631		4.2147
H7	3.1978	2.0983	1.0800	2.3356	2.3356	4.2147

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	178.387	C2	C1	H6	179.170
C2	C3	Cl4	110.789	C2	C3	Cl5	110.789
C2	C3	H7	111.367	Cl4	C3	Cl5	110.624
Cl4	C3	H7	106.558	Cl5	C3	H7	106.558

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

using model chemistry: CCSD(T)=FULL/cc-pVTZ

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(T)=FULL/cc-pVTZ

States and conformations

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