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	hartrees
Energy at 0K	-193.423214
Energy at 298.15K	-193.427489
HF Energy	-192.759919
Nuclear repulsion energy	136.821240

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3493	3327	68.47
2	A	3206	3054	20.54
3	A	3197	3045	4.08
4	A	3182	3031	8.14
5	A	3074	2928	23.76
6	A	2122	2021	0.29
7	A	1701	1621	0.73
8	A	1485	1414	10.04
9	A	1409	1342	0.98
10	A	1318	1255	0.85
11	A	1298	1236	3.66
12	A	1140	1086	0.02
13	A	1056	1005	9.37
14	A	913	869	6.74
15	A	626	596	38.13
16	A	529	504	0.68
17	A	378	360	1.62
18	A	162	154	1.04
19	A	3158	3008	12.91
20	A	1474	1404	6.75
21	A	1057	1007	0.41
22	A	986	940	34.86
23	A	786	748	0.59
24	A	581	553	37.37
25	A	420	400	0.24
26	A	200	191	0.18
27	A	165	157	2.38

Atom	x (Å)	y (Å)	z (Å)
C1	-2.348	-0.416	0.000
H2	-2.787	-0.906	0.887
H3	-2.787	-0.906	-0.887
H4	-2.655	0.642	0.000
C5	-0.853	-0.550	0.000
H6	-0.430	-1.563	0.000
C7	0.000	0.504	0.000
H8	-0.401	1.526	0.000
C9	1.429	0.364	0.000
C10	2.660	0.269	0.000
H11	3.733	0.177	0.000

	C1	H2	H3	H4	C5	H6	C7	H8	C9	C10	H11
C1		1.1041	1.1041	1.1019	1.5012	2.2351	2.5224	2.7508	3.8573	5.0556	6.1099
H2	1.1041		1.7743	1.7891	2.1571	2.6027	3.2469	3.5208	4.4917	5.6429	6.6680
H3	1.1041	1.7743		1.7891	2.1571	2.6027	3.2469	3.5208	4.4917	5.6429	6.6680
H4	1.1019	1.7891	1.7891		2.1606	3.1329	2.6590	2.4218	4.0939	5.3290	6.4049
C5	1.5012	2.1571	2.1571	2.1606		1.0981	1.3559	2.1247	2.4585	3.6079	4.6430
H6	2.2351	2.6027	2.6027	3.1329	1.0981		2.1113	3.0892	2.6777	3.5926	4.5115
C7	2.5224	3.2469	3.2469	2.6590	1.3559	2.1113		1.0978	1.4359	2.6708	3.7468
H8	2.7508	3.5208	3.5208	2.4218	2.1247	3.0892	1.0978		2.1675	3.3092	4.3479
C9	3.8573	4.4917	4.4917	4.0939	2.4585	2.6777	1.4359	2.1675		1.2351	2.3111
C10	5.0556	5.6429	5.6429	5.3290	3.6079	3.5926	2.6708	3.3092	1.2351		1.0760
H11	6.1099	6.6680	6.6680	6.4049	4.6430	4.5115	3.7468	4.3479	2.3111	1.0760

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	117.775	C1	C5	C7	123.895
H2	C1	H3	106.929	H2	C1	H4	108.383
H2	C1	C5	110.860	H3	C1	H4	108.383
H3	C1	C5	110.860	H4	C1	C5	111.274
C5	C7	H8	119.596	C5	C7	C9	123.407
H6	C5	C7	118.330	C7	C9	C10	178.829
H8	C7	C9	116.997	C9	C10	H11	179.501

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

using model chemistry: MP2/cc-pVDZ

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/cc-pVDZ

States and conformations

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