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	hartrees
Energy at 0K	-1034.305433
Energy at 298.15K	-1034.306686
HF Energy	-1033.718130
Nuclear repulsion energy	217.121143

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3208	2981	11.12
2	A'	2464	2290	66.90
3	A'	1551	1441	2.04
4	A'	1402	1303	57.81
5	A'	1166	1083	0.20
6	A'	790	734	65.53
7	A'	662	615	22.83
8	A'	449	417	0.00
9	A'	304	282	1.33
10	A'	103	95	1.20
11	A"	3266	3035	1.25
12	A"	1287	1195	1.75
13	A"	972	903	0.37
14	A"	356	331	0.29
15	A"	194	181	8.11

Atom	x (Å)	y (Å)	z (Å)
C1	1.165	0.230	0.000
C2	0.000	0.482	0.000
C3	-1.406	0.856	0.000
Cl4	2.762	-0.153	0.000
Cl5	-2.484	-0.569	0.000
H6	-1.644	1.436	0.883
H7	-1.644	1.436	-0.883

	C1	C2	C3	Cl4	Cl5	H6	H7
C1		1.1924	2.6462	1.6420	3.7359	3.1823	3.1823
C2	1.1924		1.4545	2.8342	2.6972	2.0959	2.0959
C3	2.6462	1.4545		4.2881	1.7874	1.0834	1.0834
Cl4	1.6420	2.8342	4.2881		5.2627	4.7663	4.7663
Cl5	3.7359	2.6972	1.7874	5.2627		2.3472	2.3472
H6	3.1823	2.0959	1.0834	4.7663	2.3472		1.7668
H7	3.1823	2.0959	1.0834	4.7663	2.3472	1.7668

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	177.292	C2	C1	Cl4	178.724
C2	C3	Cl5	112.199	C2	C3	H6	110.497
C2	C3	H7	110.497	Cl5	C3	H6	107.130
Cl5	C3	H7	107.130	H6	C3	H7	109.253

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

using model chemistry: CID/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 CH2ClCCCl (1,3-dichloropropyne)

using model chemistry: CID/6-311G*

States and conformations

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