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	hartrees
Energy at 0K	-31.416236
Energy at 298.15K	-31.420521
HF Energy	-30.818270
Nuclear repulsion energy	70.992568

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3493	3316	57.76
2	A	3207	3045	12.72
3	A	3202	3040	18.78
4	A	3183	3022	15.76
5	A	3077	2921	30.16
6	A	2106	2000	0.07
7	A	1700	1614	0.56
8	A	1518	1441	11.73
9	A	1447	1374	1.82
10	A	1333	1265	0.77
11	A	1314	1248	3.55
12	A	1152	1094	0.06
13	A	1050	997	9.74
14	A	923	877	7.35
15	A	648	615	71.70
16	A	518	492	0.40
17	A	365	346	1.10
18	A	145	138	1.24
19	A	3162	3002	23.96
20	A	1501	1425	10.34
21	A	1083	1029	2.08
22	A	1011	960	68.80
23	A	828	786	1.06
24	A	614	583	79.09
25	A	456	433	0.48
26	A	199	189	0.14
27	A	172	163	3.12

Atom	x (Å)	y (Å)	z (Å)
C1	-2.378	-0.395	0.000
H2	-2.821	-0.878	0.891
H3	-2.821	-0.878	-0.891
H4	-2.663	0.671	0.000
C5	-0.868	-0.550	0.000
H6	-0.449	-1.565	0.000
C7	0.000	0.516	0.000
H8	-0.392	1.541	0.000
C9	1.442	0.350	0.000
C10	2.700	0.242	0.000
H11	3.768	0.132	0.000

	C1	H2	H3	H4	C5	H6	C7	H8	C9	C10	H11
C1		1.1060	1.1060	1.1033	1.5174	2.2557	2.5460	2.7728	3.8913	5.1172	6.1679
H2	1.1060		1.7814	1.7938	2.1711	2.6249	3.2699	3.5415	4.5243	5.7030	6.7247
H3	1.1060	1.7814		1.7938	2.1711	2.6249	3.2699	3.5415	4.5243	5.7030	6.7247
H4	1.1033	1.7938	1.7938		2.1708	3.1463	2.6673	2.4315	4.1173	5.3799	6.4531
C5	1.5174	2.1711	2.1711	2.1708		1.0977	1.3748	2.1446	2.4790	3.6548	4.6858
H6	2.2557	2.6249	2.6249	3.1463	1.0977		2.1285	3.1062	2.6907	3.6302	4.5455
C7	2.5460	3.2699	3.2699	2.6673	1.3748	2.1285		1.0975	1.4515	2.7138	3.7873
H8	2.7728	3.5415	3.5415	2.4315	2.1446	3.1062	1.0975		2.1871	3.3540	4.3920
C9	3.8913	4.5243	4.5243	4.1173	2.4790	2.6907	1.4515	2.1871		1.2627	2.3361
C10	5.1172	5.7030	5.7030	5.3799	3.6548	3.6302	2.7138	3.3540	1.2627		1.0735
H11	6.1679	6.7247	6.7247	6.4531	4.6858	4.5455	3.7873	4.3920	2.3361	1.0735

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	118.320	C1	C5	C7	123.277
H2	C1	H3	107.286	H2	C1	H4	108.566
H2	C1	C5	110.724	H3	C1	H4	108.566
H3	C1	C5	110.724	H4	C1	C5	110.862
C5	C7	H8	119.909	C5	C7	C9	122.572
H6	C5	C7	118.404	C7	C9	C10	178.324
H8	C7	C9	117.519	C9	C10	H11	179.060

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

using model chemistry: MP2/CEP-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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All results from a given calculation for C5H6 (3-Penten-1-yne, (E)-)

using model chemistry: MP2/CEP-31G*

States and conformations

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