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	hartrees
Energy at 0K	-193.305922
Energy at 298.15K	-193.310559
HF Energy	-192.747654
Nuclear repulsion energy	141.613617

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3594	3320	60.64
2	A'	3302	3050	21.84
3	A'	3279	3029	7.82
4	A'	3260	3012	3.75
5	A'	3154	2913	19.96
6	A'	2328	2150	0.64
7	A'	1815	1676	4.04
8	A'	1579	1459	6.49
9	A'	1523	1407	3.20
10	A'	1482	1369	6.29
11	A'	1334	1232	0.02
12	A'	1184	1094	0.39
13	A'	1017	940	15.86
14	A'	947	875	1.08
15	A'	695	642	40.88
16	A'	685	633	8.92
17	A'	399	368	6.16
18	A'	171	158	0.20
19	A"	3214	2968	19.97
20	A"	1578	1458	7.20
21	A"	1136	1049	1.14
22	A"	1038	958	0.55
23	A"	795	734	23.39
24	A"	633	585	67.27
25	A"	515	476	2.26
26	A"	288	266	0.98
27	A"	143	132	0.43

Atom	x (Å)	y (Å)	z (Å)
H1	3.137	-0.962	0.000
C2	2.232	-0.407	0.000
C3	1.205	0.215	0.000
H4	0.129	2.067	0.000
C5	0.000	0.993	0.000
H6	-2.062	1.168	0.000
C7	-1.228	0.476	0.000
H8	-0.680	-1.599	0.000
H9	-2.170	-1.231	0.877
H10	-2.170	-1.231	-0.877
C11	-1.573	-0.979	0.000

	H1	C2	C3	H4	C5	H6	C7	H8	H9	H10	C11
H1		1.0618	2.2624	4.2692	3.6963	5.6181	4.5960	3.8697	5.3860	5.3860	4.7099
C2	1.0618		1.2006	3.2472	2.6346	4.5733	3.5710	3.1463	4.5638	4.5638	3.8476
C3	2.2624	1.2006		2.1420	1.4342	3.4027	2.4472	2.6159	3.7754	3.7754	3.0238
H4	4.2692	3.2472	2.1420		1.0819	2.3675	2.0911	3.7538	4.1146	4.1146	3.4893
C5	3.6963	2.6346	1.4342	1.0819		2.0689	1.3325	2.6792	3.2286	3.2286	2.5225
H6	5.6181	4.5733	3.4027	2.3675	2.0689		1.0833	3.0925	2.5565	2.5565	2.2022
C7	4.5960	3.5710	2.4472	2.0911	1.3325	1.0833		2.1458	2.1378	2.1378	1.4955
H8	3.8697	3.1463	2.6159	3.7538	2.6792	3.0925	2.1458		1.7682	1.7682	1.0867
H9	5.3860	4.5638	3.7754	4.1146	3.2286	2.5565	2.1378	1.7682		1.7549	1.0909
H10	5.3860	4.5638	3.7754	4.1146	3.2286	2.5565	2.1378	1.7682	1.7549		1.0909
C11	4.7099	3.8476	3.0238	3.4893	2.5225	2.2022	1.4955	1.0867	1.0909	1.0909

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C2	C3	179.681	C2	C3	C5	178.372
C3	C5	H4	116.005	C3	C5	C7	124.338
H4	C5	C7	119.657	C5	C7	H6	117.463
C5	C7	C11	126.151	H6	C7	C11	116.386
C7	C11	H8	111.425	C7	C11	H9	110.517
C7	C11	H10	110.517	H8	C11	H9	108.580
H8	C11	H10	108.580	H9	C11	H10	107.090

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

using model chemistry: CID/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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All results from a given calculation for C5H6 (3-Penten-1-yne, (Z)-)

using model chemistry: CID/6-31G*

States and conformations

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