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	hartrees
Energy at 0K	-194.085604
Energy at 298.15K	-194.090057
HF Energy	-194.085604
Nuclear repulsion energy	141.266874

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3502	3380	66.79
2	A'	3166	3055	29.09
3	A'	3146	3036	2.22
4	A'	3126	3017	4.38
5	A'	3022	2916	24.35
6	A'	2198	2121	1.50
7	A'	1679	1621	5.80
8	A'	1491	1439	6.66
9	A'	1429	1379	3.64
10	A'	1395	1346	6.47
11	A'	1261	1217	0.00
12	A'	1117	1078	0.32
13	A'	971	937	17.77
14	A'	905	873	2.70
15	A'	663	640	12.71
16	A'	635	613	31.02
17	A'	365	353	5.30
18	A'	154	149	0.10
19	A"	3071	2964	19.35
20	A"	1493	1441	4.43
21	A"	1059	1022	0.92
22	A"	988	954	0.56
23	A"	757	731	14.20
24	A"	585	565	56.92
25	A"	497	480	1.98
26	A"	276	267	0.74
27	A"	154	149	0.66

Atom	x (Å)	y (Å)	z (Å)
H1	3.161	-0.920	0.000
C2	2.246	-0.379	0.000
C3	1.201	0.228	0.000
H4	0.119	2.066	0.000
C5	0.000	0.985	0.000
H6	-2.077	1.157	0.000
C7	-1.238	0.463	0.000
H8	-0.670	-1.610	0.000
H9	-2.175	-1.254	0.880
H10	-2.175	-1.254	-0.880
C11	-1.573	-0.994	0.000

	H1	C2	C3	H4	C5	H6	C7	H8	H9	H10	C11
H1		1.0625	2.2714	4.2623	3.6906	5.6342	4.6116	3.8922	5.4184	5.4184	4.7342
C2	1.0625		1.2089	3.2410	2.6282	4.5876	3.5850	3.1648	4.5921	4.5921	3.8681
C3	2.2714	1.2089		2.1330	1.4197	3.4064	2.4504	2.6218	3.7902	3.7902	3.0307
H4	4.2623	3.2410	2.1330		1.0876	2.3767	2.1011	3.7596	4.1309	4.1309	3.4973
C5	3.6906	2.6282	1.4197	1.0876		2.0836	1.3441	2.6798	3.2435	3.2435	2.5283
H6	5.6342	4.5876	3.4064	2.3767	2.0836		1.0882	3.1038	2.5686	2.5686	2.2097
C7	4.6116	3.5850	2.4504	2.1011	1.3441	1.0882		2.1491	2.1447	2.1447	1.4951
H8	3.8922	3.1648	2.6218	3.7596	2.6798	3.1038	2.1491		1.7794	1.7794	1.0926
H9	5.4184	4.5921	3.7902	4.1309	3.2435	2.5686	2.1447	1.7794		1.7595	1.0974
H10	5.4184	4.5921	3.7902	4.1309	3.2435	2.5686	2.1447	1.7794	1.7595		1.0974
C11	4.7342	3.8681	3.0307	3.4973	2.5283	2.2097	1.4951	1.0926	1.0974	1.0974

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C2	C3	179.560	C2	C3	C5	177.887
C3	C5	H4	115.945	C3	C5	C7	124.881
H4	C5	C7	119.174	C5	C7	H6	117.496
C5	C7	C11	125.786	H6	C7	C11	116.718
C7	C11	H8	111.348	C7	C11	H9	110.699
C7	C11	H10	110.699	H8	C11	H9	108.684
H8	C11	H10	108.684	H9	C11	H10	106.577

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

using model chemistry: TPSSh/6-31G(2df,p)

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: TPSSh/6-31G(2df,p)

States and conformations

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