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	hartrees
Energy at 0K	-192.937257
Energy at 298.15K	-192.941806
Nuclear repulsion energy	138.265905

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3514	3355	71.89
2	A	3202	3057	14.04
3	A	3176	3032	4.72
4	A	3150	3007	9.47
5	A	3060	2921	16.62
6	A	2245	2143	2.13
7	A	1719	1641	4.67
8	A	1553	1482	16.68
9	A	1468	1401	5.85
10	A	1374	1312	1.62
11	A	1358	1296	0.07
12	A	1157	1105	3.83
13	A	1053	1006	11.01
14	A	939	896	7.32
15	A	748	714	51.39
16	A	562	537	4.30
17	A	401	383	2.15
18	A	175	167	1.86
19	A	3113	2972	12.33
20	A	1547	1477	12.37
21	A	1109	1058	1.49
22	A	1008	963	58.99
23	A	844	806	0.11
24	A	709	677	59.94
25	A	469	448	0.86
26	A	193	184	0.06
27	A	171	163	3.97

Atom	x (Å)	y (Å)	z (Å)
C1	-2.326	-0.443	0.000
H2	-2.751	-0.935	0.883
H3	-2.751	-0.935	-0.883
H4	-2.644	0.604	0.000
C5	-0.831	-0.557	0.000
H6	-0.413	-1.560	0.000
C7	0.000	0.494	0.000
H8	-0.407	1.503	0.000
C9	1.415	0.380	0.000
C10	2.622	0.307	0.000
H11	3.681	0.237	0.000

	C1	H2	H3	H4	C5	H6	C7	H8	C9	C10	H11
C1		1.0971	1.0971	1.0938	1.4990	2.2149	2.5072	2.7329	3.8307	5.0041	6.0454
H2	1.0971		1.7660	1.7778	2.1472	2.5761	3.2238	3.4962	4.4580	5.5853	6.5980
H3	1.0971	1.7660		1.7778	2.1472	2.5761	3.2238	3.4962	4.4580	5.5853	6.5980
H4	1.0938	1.7778	1.7778		2.1524	3.1077	2.6459	2.4108	4.0652	5.2740	6.3356
C5	1.4990	2.1472	2.1472	2.1524		1.0868	1.3399	2.1035	2.4343	3.5594	4.5817
H6	2.2149	2.5761	2.5761	3.1077	1.0868		2.0956	3.0637	2.6668	3.5636	4.4718
C7	2.5072	3.2238	3.2238	2.6459	1.3399	2.0956		1.0882	1.4200	2.6287	3.6904
H8	2.7329	3.4962	3.4962	2.4108	2.1035	3.0637	1.0882		2.1405	3.2567	4.2800
C9	3.8307	4.4580	4.4580	4.0652	2.4343	2.6668	1.4200	2.1405		1.2088	2.2705
C10	5.0041	5.5853	5.5853	5.2740	3.5594	3.5636	2.6287	3.2567	1.2088		1.0617
H11	6.0454	6.5980	6.5980	6.3356	4.5817	4.4718	3.6904	4.2800	2.2705	1.0617

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	116.971	C1	C5	C7	123.961
H2	C1	H3	107.198	H2	C1	H4	108.474
H2	C1	C5	110.649	H3	C1	H4	108.474
H3	C1	C5	110.649	H4	C1	C5	111.270
C5	C7	H8	119.712	C5	C7	C9	123.747
H6	C5	C7	119.068	C7	C9	C10	178.921
H8	C7	C9	116.541	C9	C10	H11	179.732

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

using model chemistry: mPW1PW91/3-21G

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	-0.678
2	H	0.237
3	H	0.237
4	H	0.227
5	C	-0.166
6	H	0.232
7	C	-0.279
8	H	0.242
9	C	0.042
10	C	-0.377
11	H	0.283

	x	y	z	Total
	-0.981	-0.341	0.000	1.039
CHELPG
AIM
ESP

<r²>	158.145
(<r²>)^1/2	12.576

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

using model chemistry: mPW1PW91/3-21G

States and conformations

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