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	hartrees
Energy at 0K	-193.977461
Energy at 298.15K	-193.981659
Nuclear repulsion energy	136.831922

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3411	3393	79.78
2	A	3082	3066	24.36
3	A	3055	3039	9.56
4	A	3032	3016	16.90
5	A	2944	2929	35.19
6	A	2123	2111	11.38
7	A	1626	1617	4.30
8	A	1455	1447	14.60
9	A	1379	1372	0.79
10	A	1292	1285	2.09
11	A	1280	1273	3.44
12	A	1095	1089	0.23
13	A	1021	1016	12.85
14	A	889	884	8.84
15	A	592	589	60.19
16	A	523	520	0.60
17	A	381	379	1.84
18	A	169	168	1.61
19	A	2985	2969	17.82
20	A	1444	1437	8.16
21	A	1029	1023	0.16
22	A	944	939	42.17
23	A	783	779	0.42
24	A	525	522	66.17
25	A	454	451	0.03
26	A	197	196	0.07
27	A	166	165	3.64

Atom	x (Å)	y (Å)	z (Å)
C1	-2.344	-0.487	0.000
H2	-2.773	-0.991	0.885
H3	-2.773	-0.991	-0.885
H4	-2.687	0.560	0.000
C5	-0.840	-0.582	0.000
H6	-0.406	-1.589	0.000
C7	0.000	0.487	0.000
H8	-0.424	1.499	0.000
C9	1.425	0.401	0.000
C10	2.650	0.377	0.000
H11	3.720	0.337	0.000

	C1	H2	H3	H4	C5	H6	C7	H8	C9	C10	H11
C1		1.1054	1.1054	1.1015	1.5073	2.2295	2.5380	2.7622	3.8717	5.0678	6.1200
H2	1.1054		1.7696	1.7878	2.1656	2.5971	3.2647	3.5361	4.5104	5.6626	6.6870
H3	1.1054	1.7696		1.7878	2.1656	2.5971	3.2647	3.5361	4.5104	5.6626	6.6870
H4	1.1015	1.7878	1.7878		2.1722	3.1341	2.6883	2.4504	4.1150	5.3401	6.4116
C5	1.5073	2.1656	2.1656	2.1722		1.0962	1.3592	2.1225	2.4685	3.6188	4.6517
H6	2.2295	2.5971	2.5971	3.1341	1.0962		2.1150	3.0884	2.7039	3.6336	4.5537
C7	2.5380	3.2647	3.2647	2.6883	1.3592	2.1150		1.0979	1.4272	2.6520	3.7234
H8	2.7622	3.5361	3.5361	2.4504	2.1225	3.0884	1.0979		2.1504	3.2723	4.3044
C9	3.8717	4.5104	4.5104	4.1150	2.4685	2.7039	1.4272	2.1504		1.2253	2.2967
C10	5.0678	5.6626	5.6626	5.3401	3.6188	3.6336	2.6520	3.2723	1.2253		1.0714
H11	6.1200	6.6870	6.6870	6.4116	4.6517	4.5537	3.7234	4.3044	2.2967	1.0714

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	116.932	C1	C5	C7	124.520
H2	C1	H3	106.350	H2	C1	H4	108.212
H2	C1	C5	111.029	H3	C1	H4	108.212
H3	C1	C5	111.029	H4	C1	C5	111.795
C5	C7	H8	119.123	C5	C7	C9	124.712
H6	C5	C7	118.547	C7	C9	C10	177.677
H8	C7	C9	116.165	C9	C10	H11	178.965

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

using model chemistry: BLYP/6-31+G**

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	-0.665
2	H	0.161
3	H	0.161
4	H	0.152
5	C	0.092
6	H	0.127
7	C	0.002
8	H	0.134
9	C	0.305
10	C	-0.645
11	H	0.177

	x	y	z	Total
	-1.085	-0.351	0.000	1.140
CHELPG
AIM
ESP

<r²>	162.446
(<r²>)^1/2	12.745

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

using model chemistry: BLYP/6-31+G**

States and conformations

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