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	hartrees
Energy at 0K	-193.796261
Energy at 298.15K	-193.800494
Nuclear repulsion energy	137.004638

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3420	3401	82.78
2	A	3091	3073	18.25
3	A	3061	3043	5.50
4	A	3058	3040	12.01
5	A	2954	2937	26.49
6	A	2148	2135	4.42
7	A	1653	1644	5.83
8	A	1407	1399	13.43
9	A	1341	1333	0.38
10	A	1267	1260	0.51
11	A	1246	1239	4.81
12	A	1101	1094	0.32
13	A	1041	1035	12.67
14	A	885	880	11.15
15	A	620	616	38.42
16	A	525	522	1.05
17	A	377	375	1.62
18	A	163	162	1.18
19	A	3012	2994	11.65
20	A	1395	1387	7.28
21	A	1006	1000	0.00
22	A	944	938	30.97
23	A	777	772	0.48
24	A	567	564	39.30
25	A	444	441	0.01
26	A	202	201	0.28
27	A	164	163	2.59

Atom	x (Å)	y (Å)	z (Å)
C1	-2.335	-0.473	0.000
H2	-2.770	-0.982	0.888
H3	-2.770	-0.982	-0.888
H4	-2.680	0.580	0.000
C5	-0.843	-0.573	0.000
H6	-0.404	-1.586	0.000
C7	0.000	0.491	0.000
H8	-0.424	1.511	0.000
C9	1.419	0.396	0.000
C10	2.646	0.352	0.000
H11	3.724	0.303	0.000

	C1	H2	H3	H4	C5	H6	C7	H8	C9	C10	H11
C1		1.1119	1.1119	1.1078	1.4953	2.2283	2.5258	2.7550	3.8530	5.0483	6.1077
H2	1.1119		1.7752	1.7985	2.1609	2.5982	3.2603	3.5370	4.4984	5.6479	6.6787
H3	1.1119	1.7752		1.7985	2.1609	2.5982	3.2603	3.5370	4.4984	5.6479	6.6787
H4	1.1078	1.7985	1.7985		2.1687	3.1412	2.6812	2.4408	4.1028	5.3304	6.4092
C5	1.4953	2.1609	2.1609	2.1687		1.1035	1.3571	2.1262	2.4607	3.6091	4.6495
H6	2.2283	2.5982	2.5982	3.1412	1.1035		2.1151	3.0971	2.6927	3.6132	4.5390
C7	2.5258	3.2603	3.2603	2.6812	1.3571	2.1151		1.1054	1.4221	2.6494	3.7283
H8	2.7550	3.5370	3.5370	2.4408	2.1262	3.0971	1.1054		2.1540	3.2813	4.3199
C9	3.8530	4.4984	4.4984	4.1028	2.4607	2.6927	1.4221	2.1540		1.2276	2.3064
C10	5.0483	5.6479	5.6479	5.3304	3.6091	3.6132	2.6494	3.2813	1.2276		1.0788
H11	6.1077	6.6787	6.6787	6.4092	4.6495	4.5390	3.7283	4.3199	2.3064	1.0788

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	117.265	C1	C5	C7	124.555
H2	C1	H3	105.926	H2	C1	H4	108.240
H2	C1	C5	111.104	H3	C1	H4	108.240
H3	C1	C5	111.104	H4	C1	C5	111.982
C5	C7	H8	119.064	C5	C7	C9	124.584
H6	C5	C7	118.181	C7	C9	C10	178.262
H8	C7	C9	116.353	C9	C10	H11	179.465

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

using model chemistry: PBEPBE/cc-pVDZ

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	-0.018
2	H	0.055
3	H	0.055
4	H	0.034
5	C	-0.052
6	H	-0.003
7	C	-0.114
8	H	0.014
9	C	0.485
10	C	-0.433
11	H	-0.024

	x	y	z	Total
	-1.029	-0.324	0.000	1.079
CHELPG
AIM
ESP

	x	y	z
x	14.904	1.783	0.000
y	1.783	6.726	0.000
z	0.000	0.000	4.199

<r²>	161.001
(<r²>)^1/2	12.689

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

using model chemistry: PBEPBE/cc-pVDZ

States and conformations

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