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	hartrees
Energy at 0K	-193.407051
Energy at 298.15K	-193.411396
HF Energy	-192.746382
Nuclear repulsion energy	141.043810

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3534	3317	54.99
2	A'	3239	3040	20.35
3	A'	3217	3019	7.26
4	A'	3199	3002	3.72
5	A'	3097	2907	16.68
6	A'	2274	2134	0.16
7	A'	1756	1648	1.90
8	A'	1547	1452	5.97
9	A'	1487	1396	4.38
10	A'	1447	1358	5.80
11	A'	1303	1223	0.13
12	A'	1157	1086	0.49
13	A'	998	937	15.87
14	A'	930	873	1.35
15	A'	670	629	3.59
16	A'	602	565	47.34
17	A'	380	356	4.03
18	A'	162	152	0.14
19	A"	3159	2965	17.63
20	A"	1545	1450	7.12
21	A"	1102	1034	1.01
22	A"	979	919	0.12
23	A"	756	710	21.40
24	A"	549	515	64.86
25	A"	439	412	5.54
26	A"	258	243	0.02
27	A"	139	130	0.38

Atom	x (Å)	y (Å)	z (Å)
H1	3.142	-0.976	0.000
C2	2.239	-0.410	0.000
C3	1.204	0.216	0.000
H4	0.129	2.080	0.000
C5	0.000	1.001	0.000
H6	-2.077	1.171	0.000
C7	-1.237	0.478	0.000
H8	-0.666	-1.594	0.000
H9	-2.168	-1.243	0.882
H10	-2.168	-1.243	-0.882
C11	-1.571	-0.984	0.000

	H1	C2	C3	H4	C5	H6	C7	H8	H9	H10	C11
H1		1.0661	2.2755	4.2916	3.7121	5.6430	4.6141	3.8577	5.3895	5.3895	4.7133
C2	1.0661		1.2095	3.2636	2.6461	4.5956	3.5872	3.1365	4.5706	4.5706	3.8528
C3	2.2755	1.2095		2.1519	1.4370	3.4164	2.4545	2.6020	3.7781	3.7781	3.0229
H4	4.2916	3.2636	2.1519		1.0872	2.3858	2.1053	3.7596	4.1353	4.1353	3.5041
C5	3.7121	2.6461	1.4370	1.0872		2.0835	1.3427	2.6791	3.2425	3.2425	2.5311
H6	5.6430	4.5956	3.4164	2.3858	2.0835		1.0885	3.1044	2.5718	2.5718	2.2130
C7	4.6141	3.5872	2.4545	2.1053	1.3427	1.0885		2.1499	2.1467	2.1467	1.4996
H8	3.8577	3.1365	2.6020	3.7596	2.6791	3.1044	2.1499		1.7770	1.7770	1.0922
H9	5.3895	4.5706	3.7781	4.1353	3.2425	2.5718	2.1467	1.7770		1.7634	1.0959
H10	5.3895	4.5706	3.7781	4.1353	3.2425	2.5718	2.1467	1.7770	1.7634		1.0959
C11	4.7133	3.8528	3.0229	3.5041	2.5311	2.2130	1.4996	1.0922	1.0959	1.0959

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C2	C3	179.091	C2	C3	C5	178.043
C3	C5	H4	116.288	C3	C5	C7	123.986
H4	C5	C7	119.726	C5	C7	H6	117.579
C5	C7	C11	125.784	H6	C7	C11	116.637
C7	C11	H8	111.115	C7	C11	H9	110.635
C7	C11	H10	110.635	H8	C11	H9	108.604
H8	C11	H10	108.604	H9	C11	H10	107.127

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

using model chemistry: MP3/6-31G*

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: MP3/6-31G*

States and conformations

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