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	hartrees
Energy at 0K	-31.729393
Energy at 298.15K	-31.734057
Nuclear repulsion energy	71.541850

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3448	3360	70.16
2	A	3126	3047	42.22
3	A	3111	3032	10.73
4	A	3080	3001	21.47
5	A	2977	2901	45.09
6	A	2149	2094	6.99
7	A	1668	1625	3.84
8	A	1511	1473	15.02
9	A	1436	1399	3.40
10	A	1334	1300	1.99
11	A	1319	1286	0.75
12	A	1134	1105	1.06
13	A	1035	1009	14.20
14	A	910	887	4.43
15	A	790	770	82.19
16	A	543	529	6.63
17	A	391	381	2.81
18	A	179	174	1.85
19	A	3042	2964	34.88
20	A	1501	1463	11.08
21	A	1080	1053	0.06
22	A	995	970	66.25
23	A	895	872	24.49
24	A	796	776	54.88
25	A	545	531	15.88
26	A	190	185	0.22
27	A	180	176	4.12

Atom	x (Å)	y (Å)	z (Å)
C1	-2.207	-0.755	0.000
H2	-2.568	-1.303	0.883
H3	-2.568	-1.303	-0.883
H4	-2.669	0.240	0.000
C5	-0.694	-0.665	0.000
H6	-0.140	-1.606	0.000
C7	0.000	0.508	0.000
H8	-0.547	1.453	0.000
C9	1.438	0.603	0.000
C10	2.657	0.731	0.000
H11	3.718	0.831	0.000

	C1	H2	H3	H4	C5	H6	C7	H8	C9	C10	H11
C1		1.1002	1.1002	1.0968	1.5157	2.2355	2.5430	2.7628	3.8897	5.0860	6.1336
H2	1.1002		1.7664	1.7805	2.1678	2.6016	3.2642	3.5301	4.5233	5.6761	6.6968
H3	1.1002	1.7664		1.7805	2.1678	2.6016	3.2642	3.5301	4.5233	5.6761	6.6968
H4	1.0968	1.7805	1.7805		2.1721	3.1308	2.6824	2.4445	4.1227	5.3486	6.4141
C5	1.5157	2.1678	2.1678	2.1721		1.0921	1.3626	2.1230	2.4803	3.6300	4.6586
H6	2.2355	2.6016	2.6016	3.1308	1.0921		2.1182	3.0858	2.7142	3.6442	4.5628
C7	2.5430	3.2642	3.2642	2.6824	1.3626	2.1182		1.0921	1.4409	2.6663	3.7318
H8	2.7628	3.5301	3.5301	2.4445	2.1230	3.0858	1.0921		2.1591	3.2844	4.3099
C9	3.8897	4.5233	4.5233	4.1227	2.4803	2.7142	1.4409	2.1591		1.2259	2.2914
C10	5.0860	5.6761	5.6761	5.3486	3.6300	3.6442	2.6663	3.2844	1.2259		1.0655
H11	6.1336	6.6968	6.6968	6.4141	4.6586	4.5628	3.7318	4.3099	2.2914	1.0655

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	117.081	C1	C5	C7	124.045
H2	C1	H3	106.785	H2	C1	H4	108.271
H2	C1	C5	110.930	H3	C1	H4	108.271
H3	C1	C5	110.930	H4	C1	C5	111.481
C5	C7	H8	119.322	C5	C7	C9	124.411
H6	C5	C7	118.873	C7	C9	C10	177.811
H8	C7	C9	116.267	C9	C10	H11	179.433

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

using model chemistry: B3LYP/CEP-121G

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	-0.571
2	H	0.164
3	H	0.164
4	H	0.167
5	C	-0.016
6	H	0.157
7	C	0.158
8	H	0.170
9	C	1.078
10	C	-1.786
11	H	0.315

	x	y	z	Total
	-1.017	-0.473	0.000	1.122
CHELPG
AIM
ESP

	x	y	z
x	13.764	2.847	0.000
y	2.847	7.544	0.000
z	0.000	0.000	4.514

<r²>	129.776
(<r²>)^1/2	11.392

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

using model chemistry: B3LYP/CEP-121G

States and conformations

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