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	hartrees
Energy at 0K	-192.995978
Energy at 298.15K	-193.000470
Nuclear repulsion energy	137.961474

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3494	3362	68.46
2	A	3174	3054	17.17
3	A	3145	3025	6.34
4	A	3118	2999	11.88
5	A	3036	2921	20.21
6	A	2228	2143	1.35
7	A	1697	1633	3.63
8	A	1553	1494	13.87
9	A	1466	1411	2.98
10	A	1373	1321	1.84
11	A	1357	1305	0.15
12	A	1149	1105	4.02
13	A	1036	997	9.88
14	A	931	896	6.18
15	A	730	702	47.74
16	A	555	534	3.44
17	A	398	383	2.02
18	A	174	167	1.57
19	A	3078	2961	16.64
20	A	1547	1489	9.85
21	A	1105	1063	1.04
22	A	1001	963	49.04
23	A	834	803	0.17
24	A	687	661	55.34
25	A	463	445	0.53
26	A	195	187	0.08
27	A	169	163	3.26

Atom	x (Å)	y (Å)	z (Å)
C1	-2.332	-0.456	0.000
H2	-2.756	-0.951	0.884
H3	-2.756	-0.951	-0.884
H4	-2.655	0.590	0.000
C5	-0.830	-0.564	0.000
H6	-0.411	-1.567	0.000
C7	0.000	0.491	0.000
H8	-0.413	1.499	0.000
C9	1.419	0.388	0.000
C10	2.627	0.326	0.000
H11	3.687	0.265	0.000

	C1	H2	H3	H4	C5	H6	C7	H8	C9	C10	H11
C1		1.0980	1.0980	1.0946	1.5055	2.2187	2.5169	2.7392	3.8450	5.0202	6.0621
H2	1.0980		1.7670	1.7790	2.1541	2.5805	3.2338	3.5032	4.4732	5.6028	6.6165
H3	1.0980	1.7670		1.7790	2.1541	2.5805	3.2338	3.5032	4.4732	5.6028	6.6165
H4	1.0946	1.7790	1.7790		2.1584	3.1120	2.6565	2.4189	4.0788	5.2883	6.3500
C5	1.5055	2.1541	2.1541	2.1584		1.0874	1.3423	2.1042	2.4426	3.5699	4.5928
H6	2.2187	2.5805	2.5805	3.1120	1.0874		2.0989	3.0659	2.6786	3.5799	4.4896
C7	2.5169	3.2338	3.2338	2.6565	1.3423	2.0989		1.0891	1.4229	2.6323	3.6940
H8	2.7392	3.5032	3.5032	2.4189	2.1042	3.0659	1.0891		2.1426	3.2586	4.2817
C9	3.8450	4.4732	4.4732	4.0788	2.4426	2.6786	1.4229	2.1426		1.2095	2.2712
C10	5.0202	5.6028	5.6028	5.2883	3.5699	3.5799	2.6323	3.2586	1.2095		1.0618
H11	6.0621	6.6165	6.6165	6.3500	4.5928	4.4896	3.6940	4.2817	2.2712	1.0618

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	116.752	C1	C5	C7	124.111
H2	C1	H3	107.156	H2	C1	H4	108.459
H2	C1	C5	110.694	H3	C1	H4	108.459
H3	C1	C5	110.694	H4	C1	C5	111.247
C5	C7	H8	119.503	C5	C7	C9	124.066
H6	C5	C7	119.137	C7	C9	C10	178.816
H8	C7	C9	116.431	C9	C10	H11	179.698

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

using model chemistry: B3LYP/3-21G*

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	-0.603
2	H	0.210
3	H	0.210
4	H	0.201
5	C	-0.132
6	H	0.198
7	C	-0.255
8	H	0.208
9	C	0.073
10	C	-0.355
11	H	0.245

	x	y	z	Total
	-0.932	-0.325	0.000	0.987
CHELPG
AIM
ESP

	x	y	z
x	12.706	1.601	0.000
y	1.601	5.590	0.000
z	0.000	0.000	3.056

<r²>	159.075
(<r²>)^1/2	12.612

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

using model chemistry: B3LYP/3-21G*

States and conformations

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