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	hartrees
Energy at 0K	-192.725062
Energy at 298.15K	-192.729388
Nuclear repulsion energy	137.220733

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3423	3392	65.94
2	A	3103	3075	16.86
3	A	3069	3041	5.57
4	A	3057	3029	10.23
5	A	2965	2938	18.69
6	A	2157	2137	1.61
7	A	1641	1626	3.84
8	A	1504	1490	15.89
9	A	1414	1401	4.59
10	A	1324	1312	1.63
11	A	1309	1297	0.34
12	A	1118	1108	3.65
13	A	1028	1018	11.69
14	A	909	900	8.78
15	A	669	663	49.20
16	A	539	534	2.19
17	A	385	381	1.67
18	A	165	163	1.61
19	A	3014	2986	13.57
20	A	1498	1484	11.02
21	A	1059	1050	2.28
22	A	957	949	51.58
23	A	793	785	0.41
24	A	618	612	55.51
25	A	444	440	0.04
26	A	194	192	0.15
27	A	162	161	3.56

Atom	x (Å)	y (Å)	z (Å)
C1	-2.338	-0.465	0.000
H2	-2.767	-0.964	0.890
H3	-2.767	-0.964	-0.890
H4	-2.662	0.590	0.000
C5	-0.835	-0.574	0.000
H6	-0.408	-1.584	0.000
C7	0.000	0.493	0.000
H8	-0.424	1.506	0.000
C9	1.419	0.394	0.000
C10	2.640	0.340	0.000
H11	3.708	0.283	0.000

	C1	H2	H3	H4	C5	H6	C7	H8	C9	C10	H11
C1		1.1072	1.1072	1.1034	1.5066	2.2310	2.5261	2.7472	3.8539	5.0420	6.0921
H2	1.1072		1.7797	1.7940	2.1628	2.5970	3.2514	3.5193	4.4905	5.6328	6.6544
H3	1.1072	1.7797		1.7940	2.1628	2.5970	3.2514	3.5193	4.4905	5.6328	6.6544
H4	1.1034	1.7940	1.7940		2.1659	3.1315	2.6633	2.4179	4.0856	5.3073	6.3774
C5	1.5066	2.1628	2.1628	2.1659		1.0966	1.3545	2.1204	2.4534	3.5929	4.6235
H6	2.2310	2.5970	2.5970	3.1315	1.0966		2.1160	3.0901	2.6925	3.6036	4.5194
C7	2.5261	3.2514	3.2514	2.6633	1.3545	2.1160		1.0987	1.4228	2.6443	3.7143
H8	2.7472	3.5193	3.5193	2.4179	2.1204	3.0901	1.0987		2.1529	3.2784	4.3097
C9	3.8539	4.4905	4.4905	4.0856	2.4534	2.6925	1.4228	2.1529		1.2217	2.2917
C10	5.0420	5.6328	5.6328	5.3073	3.5929	3.6036	2.6443	3.2784	1.2217		1.0701
H11	6.0921	6.6544	6.6544	6.3774	4.6235	4.5194	3.7143	4.3097	2.2917	1.0701

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	117.096	C1	C5	C7	123.904
H2	C1	H3	106.974	H2	C1	H4	108.493
H2	C1	C5	110.757	H3	C1	H4	108.493
H3	C1	C5	110.757	H4	C1	C5	111.228
C5	C7	H8	119.244	C5	C7	C9	124.084
H6	C5	C7	119.000	C7	C9	C10	178.581
H8	C7	C9	116.672	C9	C10	H11	179.516

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

using model chemistry: PBEPBE/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	-0.649
2	H	0.226
3	H	0.226
4	H	0.216
5	C	-0.142
6	H	0.209
7	C	-0.292
8	H	0.220
9	C	0.091
10	C	-0.351
11	H	0.247

	x	y	z	Total
	-0.971	-0.336	0.000	1.027
CHELPG
AIM
ESP

	x	y	z
x	13.373	1.671	0.000
y	1.671	5.688	0.000
z	0.000	0.000	3.128

<r²>	160.289
(<r²>)^1/2	12.661

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

using model chemistry: PBEPBE/3-21G

States and conformations

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