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	hartrees
Energy at 0K	-193.975839
Energy at 298.15K	-193.980306
Nuclear repulsion energy	141.124192

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3501	3349	63.72
2	A'	3190	3052	28.77
3	A'	3172	3034	1.78
4	A'	3155	3018	2.85
5	A'	3045	2913	21.43
6	A'	2222	2126	1.74
7	A'	1712	1637	6.45
8	A'	1505	1440	8.85
9	A'	1449	1386	5.32
10	A'	1411	1350	6.97
11	A'	1275	1220	0.06
12	A'	1132	1083	0.26
13	A'	985	943	20.85
14	A'	920	880	2.10
15	A'	665	637	3.81
16	A'	638	610	46.66
17	A'	379	363	5.70
18	A'	160	153	0.14
19	A"	3100	2965	17.44
20	A"	1506	1441	7.92
21	A"	1069	1022	0.23
22	A"	987	944	0.53
23	A"	759	726	25.33
24	A"	581	556	63.19
25	A"	513	491	3.96
26	A"	286	273	0.67
27	A"	145	139	0.74

Atom	x (Å)	y (Å)	z (Å)
H1	3.166	-0.930	0.000
C2	2.249	-0.384	0.000
C3	1.203	0.229	0.000
H4	0.116	2.070	0.000
C5	0.000	0.987	0.000
H6	-2.076	1.160	0.000
C7	-1.239	0.462	0.000
H8	-0.675	-1.612	0.000
H9	-2.179	-1.252	0.880
H10	-2.179	-1.252	-0.880
C11	-1.576	-0.992	0.000

	H1	C2	C3	H4	C5	H6	C7	H8	H9	H10	C11
H1		1.0670	2.2792	4.2774	3.7007	5.6431	4.6196	3.9014	5.4262	5.4262	4.7419
C2	1.0670		1.2122	3.2510	2.6337	4.5924	3.5891	3.1717	4.5970	4.5970	3.8725
C3	2.2792	1.2122		2.1375	1.4218	3.4090	2.4534	2.6305	3.7956	3.7956	3.0353
H4	4.2774	3.2510	2.1375		1.0893	2.3738	2.1023	3.7658	4.1322	4.1322	3.4976
C5	3.7007	2.6337	1.4218	1.0893		2.0834	1.3452	2.6849	3.2454	3.2454	2.5289
H6	5.6431	4.5924	3.4090	2.3738	2.0834		1.0896	3.1056	2.5693	2.5693	2.2087
C7	4.6196	3.5891	2.4534	2.1023	1.3452	1.0896		2.1496	2.1441	2.1441	1.4925
H8	3.9014	3.1717	2.6305	3.7658	2.6849	3.1056	2.1496		1.7788	1.7788	1.0933
H9	5.4262	4.5970	3.7956	4.1322	3.2454	2.5693	2.1441	1.7788		1.7603	1.0983
H10	5.4262	4.5970	3.7956	4.1322	3.2454	2.5693	2.1441	1.7788	1.7603		1.0983
C11	4.7419	3.8725	3.0353	3.4976	2.5289	2.2087	1.4925	1.0933	1.0983	1.0983

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C2	C3	179.637	C2	C3	C5	178.208
C3	C5	H4	116.055	C3	C5	C7	124.887
H4	C5	C7	119.058	C5	C7	H6	117.284
C5	C7	C11	125.968	H6	C7	C11	116.749
C7	C11	H8	111.537	C7	C11	H9	110.788
C7	C11	H10	110.788	H8	C11	H9	108.515
H8	C11	H10	108.515	H9	C11	H10	106.527

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

using model chemistry: B3PW91/6-31G*

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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Number	Element	Mulliken	ESP
1	H	0.230	0.313
2	C	-0.526	-0.515
3	C	0.301	0.252
4	H	0.187	0.200
5	C	-0.269	-0.431
6	H	0.165	0.079
7	C	-0.093	0.093
8	H	0.197	0.112
9	H	0.185	0.100
10	H	0.185	0.100
11	C	-0.562	-0.305

	x	y	z	Total
	-0.746	-0.183	0.000	0.768
CHELPG
AIM
ESP	-0.736	-0.194	0.000	0.761

<r²>	133.119
(<r²>)^1/2	11.538

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

using model chemistry: B3PW91/6-31G*

States and conformations

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