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	hartrees
Energy at 0K	-193.125592
Energy at 298.15K	-193.129832
HF Energy	-192.687829
Nuclear repulsion energy	135.248344

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3470	3349	39.23
2	A	3164	3054	44.33
3	A	3153	3044	3.72
4	A	3120	3011	21.78
5	A	3013	2909	34.16
6	A	2069	1998	0.11
7	A	1655	1598	0.65
8	A	1537	1484	12.39
9	A	1464	1413	5.30
10	A	1344	1298	1.02
11	A	1338	1291	0.78
12	A	1143	1103	0.91
13	A	1027	992	11.81
14	A	913	881	6.45
15	A	666	643	63.46
16	A	524	506	2.11
17	A	373	360	1.81
18	A	160	154	1.43
19	A	3102	2995	28.65
20	A	1517	1464	9.78
21	A	1096	1058	0.18
22	A	991	957	59.13
23	A	795	767	0.62
24	A	615	594	67.19
25	A	411	397	0.11
26	A	179	173	0.30
27	A	163	157	3.75

Atom	x (Å)	y (Å)	z (Å)
C1	-2.384	-0.440	0.000
H2	-2.820	-0.927	0.892
H3	-2.820	-0.927	-0.892
H4	-2.688	0.622	0.000
C5	-0.861	-0.570	0.000
H6	-0.442	-1.585	0.000
C7	0.000	0.500	0.000
H8	-0.411	1.517	0.000
C9	1.451	0.378	0.000
C10	2.697	0.308	0.000
H11	3.766	0.243	0.000

	C1	H2	H3	H4	C5	H6	C7	H8	C9	C10	H11
C1		1.1056	1.1056	1.1044	1.5280	2.2541	2.5623	2.7786	3.9210	5.1353	6.1880
H2	1.1056		1.7832	1.7918	2.1812	2.6231	3.2835	3.5453	4.5538	5.7229	6.7484
H3	1.1056	1.7832		1.7918	2.1812	2.6231	3.2835	3.5453	4.5538	5.7229	6.7484
H4	1.1044	1.7918	1.7918		2.1813	3.1487	2.6910	2.4467	4.1462	5.3942	6.4657
C5	1.5280	2.1812	2.1812	2.1813		1.0980	1.3735	2.1351	2.4992	3.6648	4.6986
H6	2.2541	2.6231	2.6231	3.1487	1.0980		2.1311	3.1022	2.7274	3.6655	4.5885
C7	2.5623	3.2835	3.2835	2.6910	1.3735	2.1311		1.0973	1.4559	2.7036	3.7751
H8	2.7786	3.5453	3.5453	2.4467	2.1351	3.1022	1.0973		2.1826	3.3350	4.3675
C9	3.9210	4.5538	4.5538	4.1462	2.4992	2.7274	1.4559	2.1826		1.2479	2.3195
C10	5.1353	5.7229	5.7229	5.3942	3.6648	3.6655	2.7036	3.3350	1.2479		1.0715
H11	6.1880	6.7484	6.7484	6.4657	4.6986	4.5885	3.7751	4.3675	2.3195	1.0715

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	117.328	C1	C5	C7	123.950
H2	C1	H3	107.506	H2	C1	H4	108.347
H2	C1	C5	110.815	H3	C1	H4	108.347
H3	C1	C5	110.815	H4	C1	C5	110.891
C5	C7	H8	119.153	C5	C7	C9	124.060
H6	C5	C7	118.722	C7	C9	C10	178.467
H8	C7	C9	116.787	C9	C10	H11	179.785

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

using model chemistry: MP2/SDD

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/SDD

States and conformations

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