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	hartrees
Energy at 0K	-31.729466
Energy at 298.15K	-31.734206
Nuclear repulsion energy	73.030227

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3449	3361	64.44
2	A'	3143	3062	47.96
3	A'	3117	3037	8.08
4	A'	3098	3019	5.11
5	A'	2980	2904	35.07
6	A'	2145	2090	4.34
7	A'	1656	1614	6.24
8	A'	1504	1466	12.49
9	A'	1439	1402	8.15
10	A'	1413	1377	5.68
11	A'	1272	1240	0.26
12	A'	1127	1098	0.25
13	A'	969	944	23.23
14	A'	888	865	0.50
15	A'	776	756	77.63
16	A'	662	645	4.23
17	A'	382	372	10.26
18	A'	165	160	0.55
19	A"	3041	2964	34.34
20	A"	1508	1470	10.83
21	A"	1077	1050	0.44
22	A"	1003	978	4.88
23	A"	855	833	96.90
24	A"	746	727	5.33
25	A"	554	540	50.58
26	A"	314	306	2.45
27	A"	128	124	0.83

Atom	x (Å)	y (Å)	z (Å)
H1	3.292	-0.738	0.000
C2	2.347	-0.246	0.000
C3	1.258	0.318	0.000
H4	0.063	2.111	0.000
C5	0.000	1.023	0.000
H6	-2.100	1.090	0.000
C7	-1.230	0.432	0.000
H8	-0.571	-1.636	0.000
H9	-2.091	-1.348	0.883
H10	-2.091	-1.348	-0.883
C11	-1.501	-1.059	0.000

	H1	C2	C3	H4	C5	H6	C7	H8	H9	H10	C11
H1		1.0654	2.2918	4.3064	3.7334	5.6939	4.6706	3.9661	5.4890	5.4890	4.8043
C2	1.0654		1.2263	3.2823	2.6680	4.6438	3.6404	3.2322	4.6572	4.6572	3.9335
C3	2.2918	1.2263		2.1553	1.4421	3.4459	2.4901	2.6758	3.8427	3.8427	3.0836
H4	4.3064	3.2823	2.1553		1.0904	2.3921	2.1195	3.8005	4.1692	4.1692	3.5354
C5	3.7334	2.6680	1.4421	1.0904		2.1014	1.3644	2.7193	3.2817	3.2817	2.5668
H6	5.6939	4.6438	3.4459	2.3921	2.1014		1.0917	3.1260	2.5929	2.5929	2.2314
C7	4.6706	3.6404	2.4901	2.1195	1.3644	1.0917		2.1700	2.1650	2.1650	1.5154
H8	3.9661	3.2322	2.6758	3.8005	2.7193	3.1260	2.1700		1.7815	1.7815	1.0947
H9	5.4890	4.6572	3.8427	4.1692	3.2817	2.5929	2.1650	1.7815		1.7667	1.1004
H10	5.4890	4.6572	3.8427	4.1692	3.2817	2.5929	2.1650	1.7815	1.7667		1.1004
C11	4.8043	3.9335	3.0836	3.5354	2.5668	2.2314	1.5154	1.0947	1.1004	1.1004

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C2	C3	179.839	C2	C3	C5	178.064
C3	C5	H4	115.968	C3	C5	C7	125.048
H4	C5	C7	118.984	C5	C7	H6	117.215
C5	C7	C11	126.002	H6	C7	C11	116.783
C7	C11	H8	111.463	C7	C11	H9	110.715
C7	C11	H10	110.715	H8	C11	H9	108.503
H8	C11	H10	108.503	H9	C11	H10	106.788

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

using model chemistry: B3LYP/CEP-121G

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
1	H	0.313
2	C	-1.614
3	C	0.915
4	H	0.177
5	C	0.141
6	H	0.134
7	C	0.004
8	H	0.169
9	H	0.161
10	H	0.161
11	C	-0.562

	x	y	z	Total
	-0.849	-0.230	0.000	0.879
CHELPG
AIM
ESP

	x	y	z
x	13.300	-0.454	0.000
y	-0.454	7.222	0.000
z	0.000	0.000	4.513

<r²>	110.198
(<r²>)^1/2	10.498

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

using model chemistry: B3LYP/CEP-121G

States and conformations

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