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	hartrees
Energy at 0K	-193.997701
Energy at 298.15K	-194.002105
Nuclear repulsion energy	138.264079

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3518	3336	69.70
2	A	3206	3040	18.58
3	A	3184	3019	8.72
4	A	3160	2997	12.79
5	A	3063	2904	26.61
6	A	2244	2128	3.17
7	A	1740	1650	5.06
8	A	1520	1442	12.71
9	A	1444	1369	1.19
10	A	1347	1277	1.98
11	A	1329	1261	1.82
12	A	1151	1092	0.38
13	A	1072	1017	11.20
14	A	928	880	7.65
15	A	653	619	47.96
16	A	551	523	1.95
17	A	395	375	1.58
18	A	174	165	1.08
19	A	3121	2959	16.38
20	A	1509	1431	8.50
21	A	1078	1022	0.03
22	A	1001	949	38.33
23	A	821	778	0.27
24	A	594	563	53.64
25	A	474	450	0.10
26	A	203	193	0.12
27	A	173	164	2.31

Atom	x (Å)	y (Å)	z (Å)
C1	-2.323	-0.449	0.000
H2	-2.753	-0.944	0.879
H3	-2.753	-0.944	-0.879
H4	-2.651	0.593	0.000
C5	-0.836	-0.558	0.000
H6	-0.413	-1.560	0.000
C7	0.000	0.491	0.000
H8	-0.408	1.500	0.000
C9	1.416	0.381	0.000
C10	2.624	0.319	0.000
H11	3.688	0.254	0.000

	C1	H2	H3	H4	C5	H6	C7	H8	C9	C10	H11
C1		1.0965	1.0965	1.0931	1.4911	2.2095	2.5058	2.7324	3.8302	5.0062	6.0517
H2	1.0965		1.7576	1.7740	2.1441	2.5742	3.2264	3.4992	4.4621	5.5928	6.6100
H3	1.0965	1.7576		1.7740	2.1441	2.5742	3.2264	3.4992	4.4621	5.5928	6.6100
H4	1.0931	1.7740	1.7740		2.1497	3.1060	2.6530	2.4190	4.0727	5.2821	6.3479
C5	1.4911	2.1441	2.1441	2.1497		1.0879	1.3409	2.1021	2.4399	3.5691	4.5959
H6	2.2095	2.5742	2.5742	3.1060	1.0879		2.0922	3.0607	2.6677	3.5716	4.4846
C7	2.5058	3.2264	3.2264	2.6530	1.3409	2.0922		1.0891	1.4204	2.6296	3.6954
H8	2.7324	3.4992	3.4992	2.4190	2.1021	3.0607	1.0891		2.1404	3.2544	4.2815
C9	3.8302	4.4621	4.4621	4.0727	2.4399	2.6677	1.4204	2.1404		1.2094	2.2752
C10	5.0062	5.5928	5.5928	5.2821	3.5691	3.5716	2.6296	3.2544	1.2094		1.0658
H11	6.0517	6.6100	6.6100	6.3479	4.5959	4.4846	3.6954	4.2815	2.2752	1.0658

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	117.039	C1	C5	C7	124.372
H2	C1	H3	106.546	H2	C1	H4	108.231
H2	C1	C5	110.993	H3	C1	H4	108.231
H3	C1	C5	110.993	H4	C1	C5	111.650
C5	C7	H8	119.423	C5	C7	C9	124.139
H6	C5	C7	118.588	C7	C9	C10	178.538
H8	C7	C9	116.437	C9	C10	H11	179.479

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

using model chemistry: mPW1PW91/6-31G*

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	-0.568
2	H	0.191
3	H	0.191
4	H	0.186
5	C	-0.099
6	H	0.179
7	C	-0.263
8	H	0.187
9	C	0.288
10	C	-0.525
11	H	0.233

	x	y	z	Total
	-0.938	-0.322	0.000	0.992
CHELPG
AIM
ESP

<r²>	158.146
(<r²>)^1/2	12.576

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

using model chemistry: mPW1PW91/6-31G*

States and conformations

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