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	hartrees
Energy at 0K	-193.530231
Energy at 298.15K	-193.534513
HF Energy	-192.769309
Nuclear repulsion energy	138.142417

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3538	3342	75.50
2	A	3223	3044	14.11
3	A	3211	3032	4.36
4	A	3198	3020	6.43
5	A	3094	2923	15.03
6	A	2152	2033	0.42
7	A	1700	1606	0.97
8	A	1518	1434	9.50
9	A	1429	1350	1.40
10	A	1337	1263	0.99
11	A	1318	1245	2.67
12	A	1143	1079	0.15
13	A	1059	1000	8.28
14	A	917	866	6.93
15	A	605	572	41.51
16	A	533	503	0.11
17	A	382	360	1.34
18	A	163	154	0.84
19	A	3172	2996	8.75
20	A	1506	1423	6.22
21	A	1073	1013	0.34
22	A	1011	955	29.85
23	A	814	769	0.88
24	A	554	523	39.36
25	A	429	405	1.18
26	A	203	192	0.15
27	A	167	158	1.85

Atom	x (Å)	y (Å)	z (Å)
C1	-2.327	-0.434	0.000
H2	-2.758	-0.923	0.878
H3	-2.758	-0.923	-0.878
H4	-2.642	0.611	0.000
C5	-0.837	-0.552	0.000
H6	-0.413	-1.552	0.000
C7	0.000	0.498	0.000
H8	-0.406	1.506	0.000
C9	1.415	0.374	0.000
C10	2.630	0.292	0.000
H11	3.688	0.212	0.000

	C1	H2	H3	H4	C5	H6	C7	H8	C9	C10	H11
C1		1.0931	1.0931	1.0908	1.4946	2.2169	2.5069	2.7300	3.8286	5.0103	6.0502
H2	1.0931		1.7551	1.7709	2.1437	2.5813	3.2241	3.4928	4.4570	5.5925	6.6038
H3	1.0931	1.7551		1.7709	2.1437	2.5813	3.2241	3.4928	4.4570	5.5925	6.6038
H4	1.0908	1.7709	1.7709		2.1465	3.1055	2.6440	2.4080	4.0638	5.2815	6.3426
C5	1.4946	2.1437	2.1437	2.1465		1.0864	1.3432	2.1027	2.4354	3.5688	4.5897
H6	2.2169	2.5813	2.5813	3.1055	1.0864		2.0916	3.0581	2.6554	3.5583	4.4646
C7	2.5069	3.2241	3.2241	2.6440	1.3432	2.0916		1.0865	1.4208	2.6384	3.6996
H8	2.7300	3.4928	3.4928	2.4080	2.1027	3.0581	1.0865		2.1448	3.2703	4.2945
C9	3.8286	4.4570	4.4570	4.0638	2.4354	2.6554	1.4208	2.1448		1.2177	2.2789
C10	5.0103	5.5925	5.5925	5.2815	3.5688	3.5583	2.6384	3.2703	1.2177		1.0612
H11	6.0502	6.6038	6.6038	6.3426	4.5897	4.4646	3.6996	4.2945	2.2789	1.0612

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	117.524	C1	C5	C7	124.024
H2	C1	H3	106.806	H2	C1	H4	108.369
H2	C1	C5	110.925	H3	C1	H4	108.369
H3	C1	C5	110.925	H4	C1	C5	111.288
C5	C7	H8	119.481	C5	C7	C9	123.528
H6	C5	C7	118.452	C7	C9	C10	178.820
H8	C7	C9	116.991	C9	C10	H11	179.508

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

using model chemistry: MP2/6-31G(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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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: MP2/6-31G(2df,p)

States and conformations

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