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	hartrees
Energy at 0K	-193.616018
Energy at 298.15K	-193.620451
Nuclear repulsion energy	141.563656

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3489	3313	65.52
2	A'	3217	3054	13.63
3	A'	3195	3034	2.78
4	A'	3175	3015	2.72
5	A'	3068	2913	14.74
6	A'	2121	2014	0.00
7	A'	1680	1595	2.15
8	A'	1496	1421	7.41
9	A'	1433	1361	4.52
10	A'	1395	1325	5.81
11	A'	1260	1196	0.01
12	A'	1125	1068	0.26
13	A'	976	927	16.58
14	A'	918	872	2.10
15	A'	656	623	12.08
16	A'	631	599	31.16
17	A'	364	346	5.31
18	A'	154	146	0.33
19	A"	3139	2981	10.58
20	A"	1499	1424	6.14
21	A"	1066	1012	1.67
22	A"	985	935	0.40
23	A"	746	708	21.76
24	A"	599	569	55.47
25	A"	488	464	5.18
26	A"	267	253	1.73
27	A"	138	131	0.64

Atom	x (Å)	y (Å)	z (Å)
H1	3.122	-0.990	0.000
C2	2.223	-0.424	0.000
C3	1.191	0.223	0.000
H4	0.121	2.078	0.000
C5	0.000	1.003	0.000
H6	-2.071	1.170	0.000
C7	-1.238	0.478	0.000
H8	-0.641	-1.575	0.000
H9	-2.143	-1.245	0.877
H10	-2.143	-1.245	-0.877
C11	-1.551	-0.979	0.000

	H1	C2	C3	H4	C5	H6	C7	H8	H9	H10	C11
H1		1.0617	2.2799	4.2916	3.7036	5.6247	4.6003	3.8084	5.3432	5.3432	4.6726
C2	1.0617		1.2182	3.2683	2.6419	4.5812	3.5769	3.0872	4.5281	4.5281	3.8146
C3	2.2799	1.2182		2.1421	1.4239	3.3974	2.4423	2.5670	3.7464	3.7464	2.9936
H4	4.2916	3.2683	2.1421		1.0822	2.3731	2.0991	3.7321	4.1152	4.1152	3.4846
C5	3.7036	2.6419	1.4239	1.0822		2.0782	1.3443	2.6566	3.2266	3.2266	2.5165
H6	5.6247	4.5812	3.3974	2.3731	2.0782		1.0834	3.0957	2.5700	2.5700	2.2116
C7	4.6003	3.5769	2.4423	2.0991	1.3443	1.0834		2.1385	2.1345	2.1345	1.4908
H8	3.8084	3.0872	2.5670	3.7321	2.6566	3.0957	2.1385		1.7697	1.7697	1.0873
H9	5.3432	4.5281	3.7464	4.1152	3.2266	2.5700	2.1345	1.7697		1.7531	1.0905
H10	5.3432	4.5281	3.7464	4.1152	3.2266	2.5700	2.1345	1.7697	1.7531		1.0905
C11	4.6726	3.8146	2.9936	3.4846	2.5165	2.2116	1.4908	1.0873	1.0905	1.0905

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C2	C3	179.884	C2	C3	C5	178.842
C3	C5	H4	116.804	C3	C5	C7	123.810
H4	C5	C7	119.386	C5	C7	H6	117.348
C5	C7	C11	125.078	H6	C7	C11	117.574
C7	C11	H8	111.124	C7	C11	H9	110.607
C7	C11	H10	110.607	H8	C11	H9	108.700
H8	C11	H10	108.700	H9	C11	H10	106.981

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

using model chemistry: MP2/cc-pVTZ

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/cc-pVTZ

States and conformations

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