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	hartrees
Energy at 0K	-194.050194
Energy at 298.15K	-194.054646
Nuclear repulsion energy	138.583127

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3498	3347	80.17
2	A	3179	3041	18.23
3	A	3159	3022	6.65
4	A	3137	3001	13.03
5	A	3042	2911	24.60
6	A	2226	2129	6.16
7	A	1722	1648	7.00
8	A	1490	1425	15.36
9	A	1413	1352	1.61
10	A	1330	1273	1.52
11	A	1312	1255	2.12
12	A	1139	1090	0.03
13	A	1062	1016	11.95
14	A	918	878	8.63
15	A	698	668	43.27
16	A	550	526	3.97
17	A	391	374	2.37
18	A	171	164	1.58
19	A	3097	2963	15.95
20	A	1478	1414	9.58
21	A	1066	1020	0.39
22	A	993	950	45.36
23	A	819	784	0.37
24	A	648	620	46.84
25	A	457	437	0.74
26	A	201	193	0.10
27	A	169	161	3.40

Atom	x (Å)	y (Å)	z (Å)
C1	-2.318	-0.450	0.000
H2	-2.745	-0.947	0.877
H3	-2.745	-0.947	-0.877
H4	-2.649	0.589	0.000
C5	-0.833	-0.556	0.000
H6	-0.408	-1.556	0.000
C7	0.000	0.490	0.000
H8	-0.405	1.499	0.000
C9	1.414	0.381	0.000
C10	2.617	0.319	0.000
H11	3.678	0.259	0.000

	C1	H2	H3	H4	C5	H6	C7	H8	C9	C10	H11
C1		1.0945	1.0945	1.0911	1.4887	2.2071	2.5017	2.7312	3.8241	4.9948	6.0379
H2	1.0945		1.7545	1.7719	2.1389	2.5688	3.2197	3.4964	4.4530	5.5783	6.5932
H3	1.0945	1.7545		1.7719	2.1389	2.5688	3.2197	3.4964	4.4530	5.5783	6.5932
H4	1.0911	1.7719	1.7719		2.1467	3.1022	2.6509	2.4210	4.0685	5.2727	6.3352
C5	1.4887	2.1389	2.1389	2.1467		1.0866	1.3372	2.0990	2.4352	3.5595	4.5842
H6	2.2071	2.5688	2.5688	3.1022	1.0866		2.0859	3.0548	2.6596	3.5592	4.4710
C7	2.5017	3.2197	3.2197	2.6509	1.3372	2.0859		1.0876	1.4184	2.6222	3.6848
H8	2.7312	3.4964	3.4964	2.4210	2.0990	3.0548	1.0876		2.1354	3.2440	4.2668
C9	3.8241	4.4530	4.4530	4.0685	2.4352	2.6596	1.4184	2.1354		1.2041	2.2667
C10	4.9948	5.5783	5.5783	5.2727	3.5595	3.5592	2.6222	3.2440	1.2041		1.0626
H11	6.0379	6.5932	6.5932	6.3352	4.5842	4.4710	3.6848	4.2668	2.2667	1.0626

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	117.106	C1	C5	C7	124.488
H2	C1	H3	106.544	H2	C1	H4	108.334
H2	C1	C5	110.867	H3	C1	H4	108.334
H3	C1	C5	110.867	H4	C1	C5	111.707
C5	C7	H8	119.564	C5	C7	C9	124.171
H6	C5	C7	118.406	C7	C9	C10	178.546
H8	C7	C9	116.265	C9	C10	H11	179.697

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

using model chemistry: mPW1PW91/6-311G**

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	-0.312
2	H	0.138
3	H	0.138
4	H	0.123
5	C	-0.127
6	H	0.124
7	C	-0.194
8	H	0.130
9	C	0.039
10	C	-0.164
11	H	0.106

	x	y	z	Total
	-1.051	-0.326	0.000	1.101
CHELPG
AIM
ESP

	x	y	z
x	13.936	1.669	0.000
y	1.669	6.629	0.000
z	0.000	0.000	4.439

<r²>	157.889
(<r²>)^1/2	12.565

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

using model chemistry: mPW1PW91/6-311G**

States and conformations

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