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	hartrees
Energy at 0K	-193.538607
Energy at 298.15K	-193.542826
HF Energy	-192.781589
Nuclear repulsion energy	141.005340

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3493	3308	56.36
2	A'	3212	3042	21.12
3	A'	3194	3025	5.31
4	A'	3182	3014	1.52
5	A'	3075	2912	15.93
6	A'	2125	2013	0.54
7	A'	1690	1601	1.73
8	A'	1523	1442	10.34
9	A'	1457	1380	6.80
10	A'	1419	1344	6.13
11	A'	1278	1210	0.16
12	A'	1138	1078	0.44
13	A'	985	933	17.38
14	A'	919	871	1.68
15	A'	661	626	4.12
16	A'	589	558	45.35
17	A'	367	348	4.34
18	A'	156	147	0.38
19	A"	3145	2979	14.93
20	A"	1522	1442	9.56
21	A"	1076	1019	1.40
22	A"	949	899	0.01
23	A"	735	696	25.19
24	A"	530	502	66.41
25	A"	412	390	4.19
26	A"	240	228	0.19
27	A"	125	118	0.52

Atom	x (Å)	y (Å)	z (Å)
H1	3.146	-0.971	0.000
C2	2.241	-0.410	0.000
C3	1.197	0.223	0.000
H4	0.120	2.082	0.000
C5	0.000	1.001	0.000
H6	-2.080	1.168	0.000
C7	-1.241	0.474	0.000
H8	-0.659	-1.593	0.000
H9	-2.160	-1.250	0.879
H10	-2.160	-1.250	-0.879
C11	-1.565	-0.986	0.000

	H1	C2	C3	H4	C5	H6	C7	H8	H9	H10	C11
H1		1.0647	2.2858	4.2991	3.7132	5.6468	4.6191	3.8550	5.3858	5.3858	4.7106
C2	1.0647		1.2212	3.2728	2.6485	4.6003	3.5930	3.1321	4.5666	4.5666	3.8494
C3	2.2858	1.2212		2.1487	1.4277	3.4103	2.4510	2.5961	3.7699	3.7699	3.0145
H4	4.2991	3.2728	2.1487		1.0874	2.3817	2.1066	3.7563	4.1316	4.1316	3.4998
C5	3.7132	2.6485	1.4277	1.0874		2.0865	1.3486	2.6763	3.2413	3.2413	2.5291
H6	5.6468	4.6003	3.4103	2.3817	2.0865		1.0887	3.1053	2.5739	2.5739	2.2148
C7	4.6191	3.5930	2.4510	2.1066	1.3486	1.0887		2.1473	2.1420	2.1420	1.4952
H8	3.8550	3.1321	2.5961	3.7563	2.6763	3.1053	2.1473		1.7737	1.7737	1.0906
H9	5.3858	4.5666	3.7699	4.1316	3.2413	2.5739	2.1420	1.7737		1.7585	1.0943
H10	5.3858	4.5666	3.7699	4.1316	3.2413	2.5739	2.1420	1.7737	1.7585		1.0943
C11	4.7106	3.8494	3.0145	3.4998	2.5291	2.2148	1.4952	1.0906	1.0943	1.0943

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C2	C3	179.367	C2	C3	C5	178.164
C3	C5	H4	116.727	C3	C5	C7	123.950
H4	C5	C7	119.323	C5	C7	H6	117.366
C5	C7	C11	125.504	H6	C7	C11	117.130
C7	C11	H8	111.329	C7	C11	H9	110.672
C7	C11	H10	110.672	H8	C11	H9	108.550
H8	C11	H10	108.550	H9	C11	H10	106.929

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

using model chemistry: MP2=FULL/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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All results from a given calculation for C5H6 (3-Penten-1-yne, (Z)-)

using model chemistry: MP2=FULL/6-311G*

States and conformations

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