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	hartrees
Energy at 0K	-192.772662
Energy at 298.15K	-192.777457
Nuclear repulsion energy	139.073267

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3649	3304	78.10
2	A	3316	3003	25.71
3	A	3312	2999	2.24
4	A	3248	2941	20.46
5	A	3162	2863	35.69
6	A	2399	2172	4.87
7	A	1863	1687	7.95
8	A	1606	1454	9.08
9	A	1537	1392	3.20
10	A	1436	1301	2.88
11	A	1417	1283	2.05
12	A	1209	1095	0.55
13	A	1088	985	7.92
14	A	968	877	4.32
15	A	807	731	41.71
16	A	587	531	5.37
17	A	421	381	2.57
18	A	187	170	1.30
19	A	3213	2910	27.31
20	A	1596	1445	5.40
21	A	1177	1066	2.90
22	A	1098	994	31.21
23	A	906	820	0.01
24	A	765	693	48.60
25	A	504	456	1.50
26	A	215	195	0.07
27	A	186	169	2.17

Atom	x (Å)	y (Å)	z (Å)
C1	-2.326	-0.417	0.000
H2	-2.748	-0.907	0.874
H3	-2.748	-0.907	-0.874
H4	-2.646	0.619	0.000
C5	-0.832	-0.532	0.000
H6	-0.425	-1.530	0.000
C7	0.000	0.494	0.000
H8	-0.379	1.502	0.000
C9	1.429	0.357	0.000
C10	2.610	0.270	0.000
H11	3.661	0.188	0.000

	C1	H2	H3	H4	C5	H6	C7	H8	C9	C10	H11
C1		1.0872	1.0872	1.0842	1.4987	2.2030	2.4982	2.7343	3.8343	4.9839	6.0176
H2	1.0872		1.7481	1.7613	2.1394	2.5592	3.2061	3.4903	4.4511	5.5552	6.5604
H3	1.0872	1.7481		1.7613	2.1394	2.5592	3.2061	3.4903	4.4511	5.5552	6.5604
H4	1.0842	1.7613	1.7613		2.1485	3.0906	2.6494	2.4337	4.0839	5.2680	6.3221
C5	1.4987	2.1394	2.1394	2.1485		1.0780	1.3206	2.0838	2.4295	3.5341	4.5500
H6	2.2030	2.5592	2.5592	3.0906	1.0780		2.0679	3.0324	2.6456	3.5286	4.4321
C7	2.4982	3.2061	3.2061	2.6494	1.3206	2.0679		1.0771	1.4355	2.6196	3.6737
H8	2.7343	3.4903	3.4903	2.4337	2.0838	3.0324	1.0771		2.1398	3.2328	4.2482
C9	3.8343	4.4511	4.4511	4.0839	2.4295	2.6456	1.4355	2.1398		1.1842	2.2383
C10	4.9839	5.5552	5.5552	5.2680	3.5341	3.5286	2.6196	3.2328	1.1842		1.0541
H11	6.0176	6.5604	6.5604	6.3221	4.5500	4.4321	3.6737	4.2482	2.2383	1.0541

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	116.567	C1	C5	C7	124.665
H2	C1	H3	107.019	H2	C1	H4	108.410
H2	C1	C5	110.643	H3	C1	H4	108.410
H3	C1	C5	110.643	H4	C1	C5	111.565
C5	C7	H8	120.362	C5	C7	C9	123.595
H6	C5	C7	118.768	C7	C9	C10	178.771
H8	C7	C9	116.042	C9	C10	H11	179.729

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

using model chemistry: HF/6-31G(2df,p)

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	C	-0.440
2	H	0.149
3	H	0.149
4	H	0.146
5	C	-0.091
6	H	0.154
7	C	-0.202
8	H	0.156
9	C	0.131
10	C	-0.399
11	H	0.245

	x	y	z	Total
	-0.979	-0.326	0.000	1.031
CHELPG
AIM
ESP

	x	y	z
x	12.410	1.491	0.000
y	1.491	6.320	0.000
z	0.000	0.000	4.265

<r²>	157.200
(<r²>)^1/2	12.538

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

using model chemistry: HF/6-31G(2df,p)

States and conformations

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