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	hartrees
Energy at 0K	-193.783445
Energy at 298.15K	-193.787594
Nuclear repulsion energy	137.274779

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3426	3369	67.42
2	A	3103	3052	21.32
3	A	3070	3019	10.36
4	A	3063	3013	12.55
5	A	2967	2918	28.14
6	A	2155	2120	2.43
7	A	1661	1633	3.98
8	A	1468	1444	12.42
9	A	1388	1365	0.99
10	A	1298	1276	1.64
11	A	1282	1261	3.11
12	A	1113	1094	0.26
13	A	1048	1030	11.92
14	A	897	882	9.28
15	A	578	568	46.75
16	A	526	518	0.37
17	A	379	373	1.21
18	A	165	162	0.88
19	A	3018	2968	16.39
20	A	1456	1432	7.84
21	A	1030	1013	0.07
22	A	954	938	33.23
23	A	781	768	0.49
24	A	506	497	41.12
25	A	444	436	8.81
26	A	200	197	0.28
27	A	165	162	1.95

Atom	x (Å)	y (Å)	z (Å)
C1	-2.332	-0.478	0.000
H2	-2.767	-0.980	0.885
H3	-2.767	-0.980	-0.885
H4	-2.671	0.572	0.000
C5	-0.838	-0.578	0.000
H6	-0.404	-1.586	0.000
C7	0.000	0.487	0.000
H8	-0.428	1.500	0.000
C9	1.417	0.398	0.000
C10	2.640	0.364	0.000
H11	3.713	0.313	0.000

	C1	H2	H3	H4	C5	H6	C7	H8	C9	C10	H11
C1		1.1066	1.1066	1.1027	1.4969	2.2236	2.5236	2.7448	3.8502	5.0428	6.0960
H2	1.1066		1.7696	1.7890	2.1594	2.5942	3.2542	3.5216	4.4931	5.6411	6.6659
H3	1.1066	1.7696		1.7890	2.1594	2.5942	3.2542	3.5216	4.4931	5.6411	6.6659
H4	1.1027	1.7890	1.7890		2.1635	3.1296	2.6725	2.4272	4.0922	5.3154	6.3891
C5	1.4969	2.1594	2.1594	2.1635		1.0977	1.3554	2.1180	2.4577	3.6037	4.6373
H6	2.2236	2.5942	2.5942	3.1296	1.0977		2.1123	3.0863	2.6935	3.6153	4.5337
C7	2.5236	3.2542	3.2542	2.6725	1.3554	2.1123		1.0998	1.4202	2.6431	3.7168
H8	2.7448	3.5216	3.5216	2.4272	2.1180	3.0863	1.0998		2.1499	3.2723	4.3081
C9	3.8502	4.4931	4.4931	4.0922	2.4577	2.6935	1.4202	2.1499		1.2233	2.2969
C10	5.0428	5.6411	5.6411	5.3154	3.6037	3.6153	2.6431	3.2723	1.2233		1.0737
H11	6.0960	6.6659	6.6659	6.3891	4.6373	4.5337	3.7168	4.3081	2.2969	1.0737

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	117.133	C1	C5	C7	124.366
H2	C1	H3	106.182	H2	C1	H4	108.143
H2	C1	C5	111.192	H3	C1	H4	108.143
H3	C1	C5	111.192	H4	C1	C5	111.758
C5	C7	H8	118.863	C5	C7	C9	124.603
H6	C5	C7	118.501	C7	C9	C10	177.997
H8	C7	C9	116.534	C9	C10	H11	178.868

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

using model chemistry: PBEPBEultrafine/6-31G*

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	-0.536
2	H	0.179
3	H	0.179
4	H	0.172
5	C	-0.070
6	H	0.151
7	C	-0.261
8	H	0.160
9	C	0.336
10	C	-0.504
11	H	0.195

	x	y	z	Total
	-0.924	-0.322	0.000	0.979
CHELPG
AIM
ESP

	x	y	z
x	14.150	1.798	0.000
y	1.798	6.231	0.000
z	0.000	0.000	3.761

<r²>	160.254
(<r²>)^1/2	12.659

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

using model chemistry: PBEPBEultrafine/6-31G*

States and conformations

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