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	hartrees
Energy at 0K	-193.856191
Energy at 298.15K	-193.860446
Nuclear repulsion energy	137.849140

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3401	3378	78.21
2	A	3081	3059	18.15
3	A	3051	3030	6.40
4	A	3041	3020	12.38
5	A	2951	2931	23.85
6	A	2136	2121	7.82
7	A	1642	1631	6.13
8	A	1435	1425	14.76
9	A	1358	1349	1.58
10	A	1283	1274	1.00
11	A	1267	1258	3.80
12	A	1101	1093	0.01
13	A	1035	1028	12.44
14	A	887	881	10.41
15	A	625	621	44.35
16	A	530	526	2.04
17	A	380	377	1.98
18	A	165	164	1.40
19	A	2996	2975	12.66
20	A	1422	1412	7.50
21	A	1020	1013	0.10
22	A	946	940	37.83
23	A	784	778	0.51
24	A	570	566	48.36
25	A	438	435	0.07
26	A	199	197	0.11
27	A	162	161	2.89

Atom	x (Å)	y (Å)	z (Å)
C1	-2.324	-0.474	0.000
H2	-2.755	-0.978	0.881
H3	-2.755	-0.978	-0.881
H4	-2.663	0.570	0.000
C5	-0.835	-0.574	0.000
H6	-0.402	-1.578	0.000
C7	0.000	0.484	0.000
H8	-0.422	1.496	0.000
C9	1.414	0.395	0.000
C10	2.629	0.360	0.000
H11	3.697	0.318	0.000

	C1	H2	H3	H4	C5	H6	C7	H8	C9	C10	H11
C1		1.1020	1.1020	1.0981	1.4920	2.2163	2.5140	2.7384	3.8380	5.0227	6.0734
H2	1.1020		1.7615	1.7833	2.1499	2.5826	3.2404	3.5119	4.4764	5.6166	6.6394
H3	1.1020	1.7615		1.7833	2.1499	2.5826	3.2404	3.5119	4.4764	5.6166	6.6394
H4	1.0981	1.7833	1.7833		2.1561	3.1187	2.6644	2.4245	4.0808	5.2959	6.3654
C5	1.4920	2.1499	2.1499	2.1561		1.0939	1.3480	2.1102	2.4493	3.5879	4.6196
H6	2.2163	2.5826	2.5826	3.1187	1.0939		2.1011	3.0738	2.6820	3.5978	4.5168
C7	2.5140	3.2404	3.2404	2.6644	1.3480	2.1011		1.0959	1.4168	2.6317	3.7011
H8	2.7384	3.5119	3.5119	2.4245	2.1102	3.0738	1.0959		2.1404	3.2552	4.2844
C9	3.8380	4.4764	4.4764	4.0808	2.4493	2.6820	1.4168	2.1404		1.2153	2.2846
C10	5.0227	5.6166	5.6166	5.2959	3.5879	3.5978	2.6317	3.2552	1.2153		1.0694
H11	6.0734	6.6394	6.6394	6.3654	4.6196	4.5168	3.7011	4.2844	2.2846	1.0694

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	117.151	C1	C5	C7	124.480
H2	C1	H3	106.114	H2	C1	H4	108.300
H2	C1	C5	111.055	H3	C1	H4	108.300
H3	C1	C5	111.055	H4	C1	C5	111.794
C5	C7	H8	119.052	C5	C7	C9	124.707
H6	C5	C7	118.368	C7	C9	C10	178.059
H8	C7	C9	116.242	C9	C10	H11	179.376

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

using model chemistry: PBEPBE/cc-pVTZ

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	-0.265
2	H	0.105
3	H	0.105
4	H	0.095
5	C	-0.086
6	H	0.103
7	C	-0.105
8	H	0.106
9	C	0.092
10	C	-0.277
11	H	0.128

	x	y	z	Total
	-1.072	-0.321	0.000	1.119
CHELPG
AIM
ESP

	x	y	z
x	15.365	1.812	0.000
y	1.812	7.456	0.000
z	0.000	0.000	5.347

<r²>	159.702
(<r²>)^1/2	12.637

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

using model chemistry: PBEPBE/cc-pVTZ

States and conformations

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