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	hartrees
Energy at 0K	-193.489620
Energy at 298.15K	-193.493924
HF Energy	-192.792934
Nuclear repulsion energy	137.702786

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3502	3328	64.06
2	A	3194	3035	22.16
3	A	3184	3026	3.88
4	A	3165	3007	10.83
5	A	3066	2914	22.07
6	A	2126	2021	0.24
7	A	1694	1609	0.88
8	A	1512	1437	10.53
9	A	1427	1356	1.48
10	A	1330	1264	1.26
11	A	1314	1248	2.70
12	A	1144	1087	0.05
13	A	1055	1002	9.08
14	A	919	873	6.01
15	A	672	639	40.47
16	A	539	512	2.10
17	A	384	364	2.11
18	A	166	158	1.23
19	A	3141	2984	15.20
20	A	1494	1420	7.46
21	A	1068	1014	0.62
22	A	984	935	41.34
23	A	784	745	1.17
24	A	598	568	40.32
25	A	398	379	0.31
26	A	197	187	0.18
27	A	160	152	2.54

Atom	x (Å)	y (Å)	z (Å)
C1	-2.336	-0.424	0.000
H2	-2.768	-0.910	0.881
H3	-2.768	-0.910	-0.881
H4	-2.642	0.626	0.000
C5	-0.843	-0.551	0.000
H6	-0.422	-1.555	0.000
C7	0.000	0.500	0.000
H8	-0.403	1.512	0.000
C9	1.422	0.368	0.000
C10	2.640	0.280	0.000
H11	3.702	0.196	0.000

	C1	H2	H3	H4	C5	H6	C7	H8	C9	C10	H11
C1		1.0953	1.0953	1.0934	1.4984	2.2240	2.5123	2.7361	3.8413	5.0264	6.0699
H2	1.0953		1.7630	1.7757	2.1469	2.5878	3.2290	3.4982	4.4686	5.6074	6.6224
H3	1.0953	1.7630		1.7757	2.1469	2.5878	3.2290	3.4982	4.4686	5.6074	6.6224
H4	1.0934	1.7757	1.7757		2.1495	3.1125	2.6448	2.4081	4.0724	5.2936	6.3582
C5	1.4984	2.1469	2.1469	2.1495		1.0891	1.3478	2.1097	2.4452	3.5817	4.6062
H6	2.2240	2.5878	2.5878	3.1125	1.0891		2.0983	3.0675	2.6648	3.5704	4.4801
C7	2.5123	3.2290	3.2290	2.6448	1.3478	2.0983		1.0890	1.4285	2.6496	3.7143
H8	2.7361	3.4982	3.4982	2.4081	2.1097	3.0675	1.0890		2.1538	3.2828	4.3103
C9	3.8413	4.4686	4.4686	4.0724	2.4452	2.6648	1.4285	2.1538		1.2212	2.2860
C10	5.0264	5.6074	5.6074	5.2936	3.5817	3.5704	2.6496	3.2828	1.2212		1.0647
H11	6.0699	6.6224	6.6224	6.3582	4.6062	4.4801	3.7143	4.3103	2.2860	1.0647

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	117.653	C1	C5	C7	123.855
H2	C1	H3	107.176	H2	C1	H4	108.446
H2	C1	C5	110.771	H3	C1	H4	108.446
H3	C1	C5	110.771	H4	C1	C5	111.103
C5	C7	H8	119.569	C5	C7	C9	123.437
H6	C5	C7	118.491	C7	C9	C10	178.823
H8	C7	C9	116.993	C9	C10	H11	179.563

All results from a given calculation for C₅H₆ (3-Penten-1-yne, (E)-)

using model chemistry: MP2/6-311G**

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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Calc. vs exp. Bad Vib. HF vs MP2 Bad scale factors Low excited states Oddities NaCN Is not linear FAQ Help Units Choose Units Energy Bond length Rotational Constant Moment of Inertia Dipole and Quadrupole Polarizability Explanations Hartree cm-1 Debye Credits Just show me Show me a calculated geometry Summary Using older interface Limit Basis sets Method options List Recent molecules Choose a few Molecules Number of atoms By heavy atoms Diatomics InChI Deuterated Dimers Geometry Point group Point group count Bonds types Isodesmic reactions Bad point group Multiple conformers, states Vibrations Big anharmonicity Energy Enthalpy at 0 Kelvin Similar molecules Similar Isomers Cis/trans Tautomers Multiple conformers, states Ions, Dipoles, etc. List Ions Ionization changes point group Dipole Quadrupole Polarizability Proton Affinities Index of CCCBDB Feedback Error form Wants
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All results from a given calculation for C5H6 (3-Penten-1-yne, (E)-)

using model chemistry: MP2/6-311G**

States and conformations

All results from a given calculation for C₅H₆ (3-Penten-1-yne, (E)-)