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	hartrees
Energy at 0K	-1035.518927
Energy at 298.15K	-1035.520082
HF Energy	-1035.243895
Nuclear repulsion energy	239.486964

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3494	3494	64.84
2	A'	3170	3170	0.90
3	A'	2197	2197	22.72
4	A'	1289	1289	39.96
5	A'	1018	1018	54.61
6	A'	717	717	56.50
7	A'	677	677	8.20
8	A'	449	449	5.75
9	A'	279	279	0.42
10	A'	206	206	3.30
11	A"	1257	1257	24.50
12	A"	747	747	225.76
13	A"	684	684	0.41
14	A"	444	444	0.15
15	A"	146	146	1.63

Atom	x (Å)	y (Å)	z (Å)
C1	-1.628	2.021	0.000
C2	-0.736	1.209	0.000
C3	0.382	0.297	0.000
Cl4	0.382	-0.726	1.480
Cl5	0.382	-0.726	-1.480
H6	-2.433	2.713	0.000
H7	1.328	0.829	0.000

	C1	C2	C3	Cl4	Cl5	H6	H7
C1		1.2057	2.6481	3.7120	3.7120	1.0625	3.1869
C2	1.2057		1.4433	2.6813	2.6813	2.2681	2.0984
C3	2.6481	1.4433		1.7996	1.7996	3.7107	1.0850
Cl4	3.7120	2.6813	1.7996		2.9610	4.6854	2.3462
Cl5	3.7120	2.6813	1.7996	2.9610		4.6854	2.3462
H6	1.0625	2.2681	3.7107	4.6854	4.6854		4.2070
H7	3.1869	2.0984	1.0850	2.3462	2.3462	4.2070

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	176.944	C2	C1	H6	178.411
C2	C3	Cl4	111.071	C2	C3	Cl5	111.071
C2	C3	H7	111.401	Cl4	C3	Cl5	110.711
Cl4	C3	H7	106.189	Cl5	C3	H7	106.189

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

using model chemistry: B2PLYP=FULL/6-311G**

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/6-311G**

States and conformations

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