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	hartrees
Energy at 0K	-193.805917
Energy at 298.15K	-193.810308
HF Energy	-193.805917
Nuclear repulsion energy	138.207321

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3512	3338	71.88
2	A	3201	3042	17.53
3	A	3179	3021	8.48
4	A	3157	3000	11.87
5	A	3059	2907	25.04
6	A	2243	2132	3.06
7	A	1740	1653	5.24
8	A	1514	1439	12.96
9	A	1438	1366	1.28
10	A	1342	1275	1.94
11	A	1324	1258	1.80
12	A	1150	1093	0.29
13	A	1073	1020	11.23
14	A	926	880	7.94
15	A	650	618	48.00
16	A	550	523	1.86
17	A	395	375	1.57
18	A	173	164	1.08
19	A	3118	2963	15.11
20	A	1503	1428	8.71
21	A	1074	1020	0.02
22	A	997	948	38.34
23	A	818	778	0.30
24	A	591	562	53.44
25	A	472	449	0.16
26	A	204	193	0.13
27	A	172	164	2.31

Atom	x (Å)	y (Å)	z (Å)
C1	-2.323	-0.448	0.000
H2	-2.754	-0.943	0.880
H3	-2.754	-0.943	-0.880
H4	-2.650	0.596	0.000
C5	-0.836	-0.558	0.000
H6	-0.413	-1.562	0.000
C7	0.000	0.491	0.000
H8	-0.409	1.502	0.000
C9	1.416	0.381	0.000
C10	2.625	0.317	0.000
H11	3.690	0.252	0.000

	C1	H2	H3	H4	C5	H6	C7	H8	C9	C10	H11
C1		1.0977	1.0977	1.0945	1.4906	2.2107	2.5056	2.7321	3.8301	5.0069	6.0539
H2	1.0977		1.7593	1.7761	2.1449	2.5762	3.2275	3.5002	4.4632	5.5947	6.6132
H3	1.0977	1.7593		1.7761	2.1449	2.5762	3.2275	3.5002	4.4632	5.5947	6.6132
H4	1.0945	1.7761	1.7761		2.1500	3.1082	2.6525	2.4172	4.0723	5.2827	6.3499
C5	1.4906	2.1449	2.1449	2.1500		1.0893	1.3415	2.1035	2.4405	3.5705	4.5986
H6	2.2107	2.5762	2.5762	3.1082	1.0893		2.0937	3.0633	2.6684	3.5725	4.4865
C7	2.5056	3.2275	3.2275	2.6525	1.3415	2.0937		1.0905	1.4205	2.6307	3.6980
H8	2.7321	3.5002	3.5002	2.4172	2.1035	3.0633	1.0905		2.1421	3.2571	4.2857
C9	3.8301	4.4632	4.4632	4.0723	2.4405	2.6684	1.4205	2.1421		1.2104	2.2776
C10	5.0069	5.5947	5.5947	5.2827	3.5705	3.5725	2.6307	3.2571	1.2104		1.0672
H11	6.0539	6.6132	6.6132	6.3499	4.5986	4.4865	3.6980	4.2857	2.2776	1.0672

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	117.086	C1	C5	C7	124.348
H2	C1	H3	106.520	H2	C1	H4	108.235
H2	C1	C5	111.013	H3	C1	H4	108.235
H3	C1	C5	111.013	H4	C1	C5	111.629
C5	C7	H8	119.389	C5	C7	C9	124.134
H6	C5	C7	118.565	C7	C9	C10	178.560
H8	C7	C9	116.477	C9	C10	H11	179.484

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

using model chemistry: PBE1PBE/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
1	C	-0.572
2	H	0.193
3	H	0.193
4	H	0.187
5	C	-0.100
6	H	0.180
7	C	-0.259
8	H	0.188
9	C	0.278
10	C	-0.520
11	H	0.234

	x	y	z	Total
	-0.938	-0.323	0.000	0.992
CHELPG
AIM
ESP

	x	y	z
x	13.346	1.617	0.000
y	1.617	6.068	0.000
z	0.000	0.000	3.706

<r²>	158.255
(<r²>)^1/2	12.580

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

using model chemistry: PBE1PBE/6-31G*

States and conformations

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