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	hartrees
Energy at 0K	-1035.466501
Energy at 298.15K	-1035.467628
HF Energy	-1035.181741
Nuclear repulsion energy	216.655699

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3116	3116	7.20
2	A'	2326	2326	79.21
3	A'	1490	1490	1.09
4	A'	1299	1299	60.85
5	A'	1136	1136	0.35
6	A'	724	724	67.69
7	A'	632	632	26.28
8	A'	437	437	0.75
9	A'	290	290	0.84
10	A'	94	94	1.00
11	A"	3172	3172	0.22
12	A"	1205	1205	0.17
13	A"	926	926	0.36
14	A"	356	356	0.12
15	A"	184	184	5.41

Atom	x (Å)	y (Å)	z (Å)
C1	1.169	0.222	0.000
C2	0.000	0.520	0.000
C3	-1.397	0.886	0.000
Cl4	2.754	-0.182	0.000
Cl5	-2.478	-0.565	0.000
H6	-1.660	1.462	0.886
H7	-1.660	1.462	-0.886

	C1	C2	C3	Cl4	Cl5	H6	H7
C1		1.2066	2.6511	1.6355	3.7313	3.2136	3.2136
C2	1.2066		1.4445	2.8422	2.7053	2.1042	2.1042
C3	2.6511	1.4445		4.2866	1.8094	1.0888	1.0888
Cl4	1.6355	2.8422	4.2866		5.2462	4.7930	4.7930
Cl5	3.7313	2.7053	1.8094	5.2462		2.3581	2.3581
H6	3.2136	2.1042	1.0888	4.7930	2.3581		1.7724
H7	3.2136	2.1042	1.0888	4.7930	2.3581	1.7724

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	179.623	C2	C1	Cl4	179.999
C2	C3	Cl5	112.000	C2	C3	H6	111.563
C2	C3	H7	111.563	Cl5	C3	H6	106.230
Cl5	C3	H7	106.230	H6	C3	H7	108.964

All results from a given calculation for CH₂ClCCCl (1,3-dichloropropyne)

using model chemistry: B2PLYP=FULL/6-31G(2df,p)

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 CH2ClCCCl (1,3-dichloropropyne)

using model chemistry: B2PLYP=FULL/6-31G(2df,p)

States and conformations

All results from a given calculation for CH₂ClCCCl (1,3-dichloropropyne)