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	hartrees
Energy at 0K	-193.615085
Energy at 298.15K	-193.619420
HF Energy	-192.815726
Nuclear repulsion energy	138.213876

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3494	3318	68.85
2	A'	3198	3037	15.65
3	A'	3188	3027	3.49
4	A'	3166	3006	9.08
5	A'	3067	2912	19.31
6	A'	2125	2018	0.21
7	A'	1693	1607	1.29
8	A'	1504	1428	10.88
9	A'	1415	1344	1.57
10	A'	1327	1260	0.73
11	A'	1310	1244	3.70
12	A'	1140	1082	0.03
13	A'	1052	999	9.40
14	A'	914	868	6.78
15	A'	634	602	42.54
16	A'	533	506	1.46
17	A'	380	361	2.02
18	A'	165	156	1.24
19	A"	3139	2980	10.65
20	A"	1493	1418	6.87
21	A"	1068	1014	0.69
22	A"	994	944	39.71
23	A"	803	763	0.51
24	A"	594	564	44.76
25	A"	433	411	0.01
26	A"	202	192	0.10
27	A"	167	158	2.84

Atom	x (Å)	y (Å)	z (Å)
C1	-2.331	-0.416	0.000
H2	-2.759	-0.902	0.877
H3	-2.759	-0.902	-0.877
H4	-2.637	0.628	0.000
C5	-0.843	-0.544	0.000
H6	-0.432	-1.547	0.000
C7	0.000	0.498	0.000
H8	-0.388	1.510	0.000
C9	1.421	0.360	0.000
C10	2.634	0.273	0.000
H11	3.691	0.180	0.000

	C1	H2	H3	H4	C5	H6	C7	H8	C9	C10	H11
C1		1.0902	1.0902	1.0882	1.4933	2.2101	2.5036	2.7359	3.8310	5.0121	6.0507
H2	1.0902		1.7538	1.7679	2.1373	2.5688	3.2156	3.4943	4.4533	5.5884	6.5981
H3	1.0902	1.7538		1.7679	2.1373	2.5688	3.2156	3.4943	4.4533	5.5884	6.5981
H4	1.0882	1.7679	1.7679		2.1432	3.0977	2.6405	2.4163	4.0669	5.2830	6.3437
C5	1.4933	2.1373	2.1373	2.1432		1.0843	1.3402	2.1040	2.4376	3.5714	4.5909
H6	2.2101	2.5688	2.5688	3.0977	1.0843		2.0904	3.0579	2.6593	3.5656	4.4700
C7	2.5036	3.2156	3.2156	2.6405	1.3402	2.0904		1.0840	1.4274	2.6433	3.7042
H8	2.7359	3.4943	3.4943	2.4163	2.1040	3.0579	1.0840		2.1432	3.2650	4.2897
C9	3.8310	4.4533	4.4533	4.0669	2.4376	2.6593	1.4274	2.1432		1.2161	2.2769
C10	5.0121	5.5884	5.5884	5.2830	3.5714	3.5656	2.6433	3.2650	1.2161		1.0609
H11	6.0507	6.5981	6.5981	6.3437	4.5909	4.4700	3.7042	4.2897	2.2769	1.0609

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	117.180	C1	C5	C7	124.062
H2	C1	H3	107.095	H2	C1	H4	108.495
H2	C1	C5	110.673	H3	C1	H4	108.495
H3	C1	C5	110.673	H4	C1	C5	111.276
C5	C7	H8	120.062	C5	C7	C9	123.437
H6	C5	C7	118.758	C7	C9	C10	178.570
H8	C7	C9	116.501	C9	C10	H11	179.085

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

using model chemistry: MP2/cc-pVTZ

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/cc-pVTZ

States and conformations

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