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	hartrees
Energy at 0K	-193.984503
Energy at 298.15K	-193.988888
Nuclear repulsion energy	138.091913

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3495	3349	76.22
2	A	3181	3049	18.84
3	A	3157	3026	8.95
4	A	3140	3009	12.50
5	A	3039	2913	26.81
6	A	2225	2132	3.08
7	A	1720	1649	5.04
8	A	1494	1432	12.12
9	A	1418	1359	0.97
10	A	1329	1273	1.68
11	A	1312	1258	2.36
12	A	1136	1089	0.25
13	A	1063	1019	11.50
14	A	918	880	8.20
15	A	648	621	47.35
16	A	546	524	1.75
17	A	393	377	1.60
18	A	173	166	1.06
19	A	3099	2970	16.55
20	A	1483	1421	7.83
21	A	1061	1017	0.04
22	A	990	949	36.87
23	A	813	779	0.29
24	A	592	567	52.57
25	A	471	452	0.05
26	A	201	193	0.13
27	A	171	164	2.28

Atom	x (Å)	y (Å)	z (Å)
C1	-2.325	-0.455	0.000
H2	-2.755	-0.952	0.879
H3	-2.755	-0.952	-0.879
H4	-2.657	0.587	0.000
C5	-0.836	-0.561	0.000
H6	-0.411	-1.564	0.000
C7	0.000	0.490	0.000
H8	-0.411	1.500	0.000
C9	1.417	0.385	0.000
C10	2.627	0.328	0.000
H11	3.692	0.268	0.000

	C1	H2	H3	H4	C5	H6	C7	H8	C9	C10	H11
C1		1.0972	1.0972	1.0936	1.4923	2.2116	2.5096	2.7360	3.8348	5.0139	6.0604
H2	1.0972		1.7577	1.7749	2.1457	2.5763	3.2309	3.5038	4.4675	5.6015	6.6198
H3	1.0972	1.7577		1.7749	2.1457	2.5763	3.2309	3.5038	4.4675	5.6015	6.6198
H4	1.0936	1.7749	1.7749		2.1521	3.1093	2.6584	2.4241	4.0784	5.2904	6.3567
C5	1.4923	2.1457	2.1457	2.1521		1.0891	1.3433	2.1047	2.4437	3.5762	4.6039
H6	2.2116	2.5763	2.5763	3.1093	1.0891		2.0946	3.0639	2.6720	3.5797	4.4941
C7	2.5096	3.2309	3.2309	2.6584	1.3433	2.0946		1.0905	1.4206	2.6324	3.6987
H8	2.7360	3.5038	3.5038	2.4241	2.1047	3.0639	1.0905		2.1411	3.2566	4.2838
C9	3.8348	4.4675	4.4675	4.0784	2.4437	2.6720	1.4206	2.1411		1.2120	2.2783
C10	5.0139	5.6015	5.6015	5.2904	3.5762	3.5797	2.6324	3.2566	1.2120		1.0663
H11	6.0604	6.6198	6.6198	6.3567	4.6039	4.4941	3.6987	4.2838	2.2783	1.0663

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	117.051	C1	C5	C7	124.433
H2	C1	H3	106.456	H2	C1	H4	108.224
H2	C1	C5	111.000	H3	C1	H4	108.224
H3	C1	C5	111.000	H4	C1	C5	111.734
C5	C7	H8	119.349	C5	C7	C9	124.267
H6	C5	C7	118.516	C7	C9	C10	178.437
H8	C7	C9	116.383	C9	C10	H11	179.486

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

using model chemistry: B3PW91/6-31G**

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	-0.428
2	H	0.150
3	H	0.150
4	H	0.140
5	C	-0.065
6	H	0.132
7	C	-0.207
8	H	0.141
9	C	0.262
10	C	-0.471
11	H	0.196

	x	y	z	Total
	-0.966	-0.320	0.000	1.017
CHELPG
AIM
ESP

<r²>	158.552
(<r²>)^1/2	12.592

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

using model chemistry: B3PW91/6-31G**

States and conformations

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