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	hartrees
Energy at 0K	-1034.590135
Energy at 298.15K	-1034.591194
HF Energy	-1033.729779
Nuclear repulsion energy	238.950064

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A'	3480	3327
2	A'	3170	3030
3	A'	2189	2093
4	A'	1283	1227
5	A'	1012	968
6	A'	722	690
7	A'	707	676
8	A'	449	429
9	A'	277	264
10	A'	219	209
11	A"	1265	1210
12	A"	774	740
13	A"	606	579
14	A"	413	394
15	A"	106	102

Atom	x (Å)	y (Å)	z (Å)
C1	-1.595	2.067	0.000
C2	-0.750	1.202	0.000
C3	0.379	0.288	0.000
Cl4	0.379	-0.734	1.482
Cl5	0.379	-0.734	-1.482
H6	-2.396	2.768	0.000
H7	1.314	0.838	0.000

	C1	C2	C3	Cl4	Cl5	H6	H7
C1		1.2097	2.6571	3.7334	3.7334	1.0639	3.1583
C2	1.2097		1.4519	2.6866	2.6866	2.2719	2.0957
C3	2.6571	1.4519		1.8006	1.8006	3.7210	1.0851
Cl4	3.7334	2.6866	1.8006		2.9648	4.7071	2.3544
Cl5	3.7334	2.6866	1.8006	2.9648		4.7071	2.3544
H6	1.0639	2.2719	3.7210	4.7071	4.7071		4.1818
H7	3.1583	2.0957	1.0851	2.3544	2.3544	4.1818

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	173.338	C2	C1	H6	175.538
C2	C3	Cl4	110.929	C2	C3	Cl5	110.929
C2	C3	H7	110.556	Cl4	C3	Cl5	110.833
Cl4	C3	H7	106.715	Cl5	C3	H7	106.715

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

using model chemistry: CCSD(T)=FULL/TZVP

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/TZVP

States and conformations

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