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	hartrees
Energy at 0K	-1035.510863
Energy at 298.15K	-1035.511745
HF Energy	-1035.250721
Nuclear repulsion energy	215.696908

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3117	2974	9.38
2	A'	2316	2209	88.89
3	A'	1490	1422	1.86
4	A'	1319	1258	61.10
5	A'	1121	1070	0.33
6	A'	708	676	72.26
7	A'	619	590	27.33
8	A'	391	373	0.85
9	A'	263	251	0.87
10	A'	85	81	1.16
11	A"	3172	3027	0.39
12	A"	1205	1150	0.74
13	A"	926	883	0.16
14	A"	260	248	0.01
15	A"	163	156	8.74

Atom	x (Å)	y (Å)	z (Å)
C1	1.169	0.228	0.000
C2	0.000	0.520	0.000
C3	-1.398	0.885	0.000
Cl4	2.769	-0.177	0.000
Cl5	-2.493	-0.571	0.000
H6	-1.655	1.458	0.886
H7	-1.655	1.458	-0.886

	C1	C2	C3	Cl4	Cl5	H6	H7
C1		1.2047	2.6495	1.6505	3.7481	3.2047	3.2047
C2	1.2047		1.4448	2.8552	2.7214	2.0984	2.0984
C3	2.6495	1.4448		4.3000	1.8218	1.0861	1.0861
Cl4	1.6505	2.8552	4.3000		5.2767	4.7986	4.7986
Cl5	3.7481	2.7214	1.8218	5.2767		2.3673	2.3673
H6	3.2047	2.0984	1.0861	4.7986	2.3673		1.7724
H7	3.2047	2.0984	1.0861	4.7986	2.3673	1.7724

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	179.398	C2	C1	Cl4	179.823
C2	C3	Cl5	112.325	C2	C3	H6	111.225
C2	C3	H7	111.225	Cl5	C3	H6	106.223
Cl5	C3	H7	106.223	H6	C3	H7	109.368

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

using model chemistry: B2PLYP=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 CH2ClCCCl (1,3-dichloropropyne)

using model chemistry: B2PLYP=FULL/TZVP

States and conformations

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