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	hartrees
Energy at 0K	-192.126672
Energy at 298.15K	-192.130872
HF Energy	-191.675686
Nuclear repulsion energy	136.967154

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3479	3310	47.11
2	A	3182	3027	20.90
3	A	3168	3013	3.78
4	A	3148	2995	10.44
5	A	3074	2925	15.56
6	A	2126	2023	1.17
7	A	1682	1600	0.36
8	A	1592	1515	8.43
9	A	1494	1422	3.02
10	A	1392	1324	1.57
11	A	1374	1307	0.13
12	A	1159	1102	3.63
13	A	1014	965	7.21
14	A	929	884	4.38
15	A	654	622	47.23
16	A	548	521	2.16
17	A	390	371	1.65
18	A	167	159	1.25
19	A	3137	2984	16.31
20	A	1582	1505	7.34
21	A	1129	1074	0.25
22	A	1008	958	47.26
23	A	805	766	2.09
24	A	563	536	46.36
25	A	355	338	4.36
26	A	187	178	0.40
27	A	139	133	1.06

Atom	x (Å)	y (Å)	z (Å)
C1	-2.356	-0.418	0.000
H2	-2.789	-0.897	0.886
H3	-2.789	-0.897	-0.886
H4	-2.646	0.639	0.000
C5	-0.845	-0.555	0.000
H6	-0.442	-1.567	0.000
C7	0.000	0.497	0.000
H8	-0.402	1.510	0.000
C9	1.436	0.370	0.000
C10	2.658	0.276	0.000
H11	3.719	0.189	0.000

	C1	H2	H3	H4	C5	H6	C7	H8	C9	C10	H11
C1		1.0965	1.0965	1.0959	1.5174	2.2330	2.5276	2.7448	3.8731	5.0617	6.1056
H2	1.0965		1.7728	1.7793	2.1636	2.5970	3.2413	3.5035	4.4989	5.6415	6.6574
H3	1.0965	1.7728		1.7793	2.1636	2.5970	3.2413	3.5035	4.4989	5.6415	6.6574
H4	1.0959	1.7793	1.7793		2.1604	3.1184	2.6495	2.4064	4.0902	5.3156	6.3804
C5	1.5174	2.1636	2.1636	2.1604		1.0895	1.3491	2.1116	2.4614	3.5999	4.6245
H6	2.2330	2.5970	2.5970	3.1184	1.0895		2.1105	3.0770	2.6980	3.6059	4.5165
C7	2.5276	3.2413	3.2413	2.6495	1.3491	2.1105		1.0900	1.4412	2.6667	3.7316
H8	2.7448	3.5035	3.5035	2.4064	2.1116	3.0770	1.0900		2.1624	3.2992	4.3274
C9	3.8731	4.4989	4.4989	4.0902	2.4614	2.6980	1.4412	2.1624		1.2255	2.2904
C10	5.0617	5.6415	5.6415	5.3156	3.5999	3.6059	2.6667	3.2992	1.2255		1.0649
H11	6.1056	6.6574	6.6574	6.3804	4.6245	4.5165	3.7316	4.3274	2.2904	1.0649

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	116.910	C1	C5	C7	123.608
H2	C1	H3	107.872	H2	C1	H4	108.494
H2	C1	C5	110.703	H3	C1	H4	108.494
H3	C1	C5	110.703	H4	C1	C5	110.486
C5	C7	H8	119.554	C5	C7	C9	123.767
H6	C5	C7	119.481	C7	C9	C10	179.399
H8	C7	C9	116.679	C9	C10	H11	179.779

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

using model chemistry: MP2/3-21G*

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: MP2/3-21G*

States and conformations

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