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	hartrees
Energy at 0K	-194.065271
Energy at 298.15K	-194.069679
Nuclear repulsion energy	137.569697

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3477	3372	83.83
2	A	3156	3061	18.51
3	A	3133	3039	8.48
4	A	3111	3018	12.41
5	A	3016	2926	28.61
6	A	2211	2145	4.02
7	A	1705	1654	5.82
8	A	1458	1414	12.21
9	A	1395	1353	0.45
10	A	1314	1274	0.92
11	A	1294	1255	3.74
12	A	1126	1093	0.02
13	A	1053	1021	12.32
14	A	910	882	8.32
15	A	667	647	37.64
16	A	541	525	2.34
17	A	390	378	1.86
18	A	171	166	1.16
19	A	3067	2975	16.40
20	A	1447	1404	6.71
21	A	1053	1021	0.10
22	A	983	954	30.56
23	A	811	787	0.25
24	A	619	601	40.77
25	A	461	447	0.14
26	A	205	199	0.19
27	A	170	165	2.35

Atom	x (Å)	y (Å)	z (Å)
C1	-2.333	-0.457	0.000
H2	-2.764	-0.960	0.884
H3	-2.764	-0.960	-0.884
H4	-2.671	0.590	0.000
C5	-0.840	-0.561	0.000
H6	-0.411	-1.570	0.000
C7	0.000	0.492	0.000
H8	-0.411	1.509	0.000
C9	1.422	0.386	0.000
C10	2.637	0.328	0.000
H11	3.707	0.270	0.000

	C1	H2	H3	H4	C5	H6	C7	H8	C9	C10	H11
C1		1.1046	1.1046	1.1008	1.4964	2.2201	2.5183	2.7493	3.8482	5.0309	6.0837
H2	1.1046		1.7675	1.7873	2.1545	2.5857	3.2447	3.5234	4.4849	5.6217	6.6461
H3	1.1046	1.7675		1.7873	2.1545	2.5857	3.2447	3.5234	4.4849	5.6217	6.6461
H4	1.1008	1.7873	1.7873		2.1629	3.1259	2.6729	2.4396	4.0981	5.3141	6.3864
C5	1.4964	2.1545	2.1545	2.1629		1.0959	1.3466	2.1136	2.4521	3.5882	4.6226
H6	2.2201	2.5857	2.5857	3.1259	1.0959		2.1017	3.0782	2.6804	3.5901	4.5109
C7	2.5183	3.2447	3.2447	2.6729	1.3466	2.1017		1.0971	1.4258	2.6416	3.7139
H8	2.7493	3.5234	3.5234	2.4396	2.1136	3.0782	1.0971		2.1494	3.2683	4.3004
C9	3.8482	4.4849	4.4849	4.0981	2.4521	2.6804	1.4258	2.1494		1.2160	2.2883
C10	5.0309	5.6217	5.6217	5.3141	3.5882	3.5901	2.6416	3.2683	1.2160		1.0723
H11	6.0837	6.6461	6.6461	6.3864	4.6226	4.5109	3.7139	4.3004	2.2883	1.0723

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	116.997	C1	C5	C7	124.619
H2	C1	H3	106.275	H2	C1	H4	108.281
H2	C1	C5	110.959	H3	C1	H4	108.281
H3	C1	C5	110.959	H4	C1	C5	111.872
C5	C7	H8	119.409	C5	C7	C9	124.346
H6	C5	C7	118.383	C7	C9	C10	178.502
H8	C7	C9	116.245	C9	C10	H11	179.685

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

using model chemistry: B3LYP/cc-pVDZ

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	0.027
2	H	0.040
3	H	0.040
4	H	0.021
5	C	-0.042
6	H	-0.013
7	C	-0.087
8	H	0.004
9	C	0.475
10	C	-0.441
11	H	-0.025

	x	y	z	Total
	-1.005	-0.316	0.000	1.054
CHELPG
AIM
ESP

	x	y	z
x	14.142	1.672	0.000
y	1.672	6.581	0.000
z	0.000	0.000	4.128

<r²>	160.034
(<r²>)^1/2	12.650

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

using model chemistry: B3LYP/cc-pVDZ

States and conformations

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