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	hartrees
Energy at 0K	-194.037997
Energy at 298.15K	-194.042381
Nuclear repulsion energy	138.561227

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3491	3332	63.73
2	A	3182	3037	22.78
3	A	3161	3017	8.35
4	A	3138	2994	15.61
5	A	3046	2907	29.26
6	A	2227	2125	5.82
7	A	1728	1649	6.53
8	A	1509	1440	16.28
9	A	1429	1364	2.02
10	A	1340	1279	1.83
11	A	1324	1264	1.57
12	A	1145	1093	0.11
13	A	1065	1016	11.60
14	A	922	880	8.02
15	A	660	630	46.75
16	A	550	525	2.99
17	A	392	374	2.12
18	A	171	164	1.48
19	A	3099	2958	19.69
20	A	1497	1429	10.40
21	A	1073	1024	0.22
22	A	992	947	46.00
23	A	815	777	0.46
24	A	598	571	50.40
25	A	451	430	0.01
26	A	199	190	0.08
27	A	168	160	3.21

Atom	x (Å)	y (Å)	z (Å)
C1	-2.318	-0.453	0.000
H2	-2.746	-0.950	0.877
H3	-2.746	-0.950	-0.877
H4	-2.653	0.585	0.000
C5	-0.833	-0.556	0.000
H6	-0.408	-1.557	0.000
C7	0.000	0.489	0.000
H8	-0.407	1.499	0.000
C9	1.414	0.383	0.000
C10	2.617	0.322	0.000
H11	3.679	0.262	0.000

	C1	H2	H3	H4	C5	H6	C7	H8	C9	C10	H11
C1		1.0945	1.0945	1.0912	1.4885	2.2063	2.5022	2.7317	3.8246	4.9954	6.0394
H2	1.0945		1.7530	1.7699	2.1405	2.5698	3.2216	3.4976	4.4552	5.5807	6.5965
H3	1.0945	1.7530		1.7699	2.1405	2.5698	3.2216	3.4976	4.4552	5.5807	6.5965
H4	1.0912	1.7699	1.7699		2.1488	3.1036	2.6551	2.4251	4.0726	5.2768	6.3405
C5	1.4885	2.1405	2.1405	2.1488		1.0872	1.3371	2.0990	2.4356	3.5601	4.5856
H6	2.2063	2.5698	2.5698	3.1036	1.0872		2.0867	3.0558	2.6612	3.5609	4.4733
C7	2.5022	3.2216	3.2216	2.6551	1.3371	2.0867		1.0882	1.4182	2.6223	3.6859
H8	2.7317	3.4976	3.4976	2.4251	2.0990	3.0558	1.0882		2.1358	3.2446	4.2687
C9	3.8246	4.4552	4.4552	4.0726	2.4356	2.6612	1.4182	2.1358		1.2043	2.2679
C10	4.9954	5.5807	5.5807	5.2768	3.5601	3.5609	2.6223	3.2446	1.2043		1.0637
H11	6.0394	6.5965	6.5965	6.3405	4.5856	4.4733	3.6859	4.2687	2.2679	1.0637

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	117.013	C1	C5	C7	124.551
H2	C1	H3	106.422	H2	C1	H4	108.153
H2	C1	C5	111.005	H3	C1	H4	108.153
H3	C1	C5	111.005	H4	C1	C5	111.885
C5	C7	H8	119.512	C5	C7	C9	124.220
H6	C5	C7	118.436	C7	C9	C10	178.567
H8	C7	C9	116.268	C9	C10	H11	179.653

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

using model chemistry: mPW1PW91/6-311G*

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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Number	Element	Mulliken
1	C	-0.689
2	H	0.239
3	H	0.239
4	H	0.230
5	C	-0.147
6	H	0.216
7	C	-0.341
8	H	0.224
9	C	0.062
10	C	-0.277
11	H	0.244

	x	y	z	Total
	-1.001	-0.323	0.000	1.052
CHELPG
AIM
ESP

<r²>	157.977
(<r²>)^1/2	12.569

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

using model chemistry: mPW1PW91/6-311G*

States and conformations

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