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	hartrees
Energy at 0K	-193.957655
Energy at 298.15K	-193.962050
Nuclear repulsion energy	138.335460

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3504	3345	73.85
2	A	3190	3046	18.51
3	A	3166	3023	9.10
4	A	3151	3008	12.37
5	A	3050	2912	25.28
6	A	2234	2133	2.81
7	A	1731	1652	5.11
8	A	1494	1427	11.69
9	A	1417	1353	0.94
10	A	1328	1268	1.85
11	A	1309	1250	2.56
12	A	1138	1087	0.13
13	A	1065	1017	11.14
14	A	917	876	7.92
15	A	651	621	44.82
16	A	546	521	1.94
17	A	393	375	1.68
18	A	172	164	1.05
19	A	3111	2970	15.86
20	A	1482	1415	7.48
21	A	1061	1013	0.10
22	A	992	947	34.77
23	A	814	777	0.29
24	A	596	569	49.89
25	A	471	450	0.02
26	A	205	196	0.16
27	A	172	164	2.22

Atom	x (Å)	y (Å)	z (Å)
C1	-2.322	-0.447	0.000
H2	-2.752	-0.941	0.877
H3	-2.752	-0.941	-0.877
H4	-2.648	0.595	0.000
C5	-0.836	-0.558	0.000
H6	-0.413	-1.559	0.000
C7	0.000	0.490	0.000
H8	-0.409	1.499	0.000
C9	1.415	0.380	0.000
C10	2.624	0.317	0.000
H11	3.687	0.252	0.000

	C1	H2	H3	H4	C5	H6	C7	H8	C9	C10	H11
C1		1.0951	1.0951	1.0917	1.4893	2.2087	2.5034	2.7285	3.8272	5.0041	6.0487
H2	1.0951		1.7546	1.7719	2.1419	2.5735	3.2237	3.4949	4.4591	5.5907	6.6070
H3	1.0951	1.7546		1.7719	2.1419	2.5735	3.2237	3.4949	4.4591	5.5907	6.6070
H4	1.0917	1.7719	1.7719		2.1469	3.1036	2.6497	2.4143	4.0685	5.2787	6.3435
C5	1.4893	2.1419	2.1419	2.1469		1.0873	1.3404	2.1004	2.4390	3.5690	4.5948
H6	2.2087	2.5735	2.5735	3.1036	1.0873		2.0903	3.0581	2.6654	3.5701	4.4821
C7	2.5034	3.2237	3.2237	2.6497	1.3404	2.0903		1.0887	1.4195	2.6295	3.6943
H8	2.7285	3.4949	3.4949	2.4143	2.1004	3.0581	1.0887		2.1399	3.2548	4.2811
C9	3.8272	4.4591	4.4591	4.0685	2.4390	2.6654	1.4195	2.1399		1.2102	2.2750
C10	5.0041	5.5907	5.5907	5.2787	3.5690	3.5701	2.6295	3.2548	1.2102		1.0648
H11	6.0487	6.6070	6.6070	6.3435	4.5948	4.4821	3.6943	4.2811	2.2750	1.0648

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	117.155	C1	C5	C7	124.346
H2	C1	H3	106.469	H2	C1	H4	108.243
H2	C1	C5	111.025	H3	C1	H4	108.243
H3	C1	C5	111.025	H4	C1	C5	111.636
C5	C7	H8	119.337	C5	C7	C9	124.167
H6	C5	C7	118.499	C7	C9	C10	178.536
H8	C7	C9	116.496	C9	C10	H11	179.453

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

using model chemistry: B1B95/6-31G**

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	-0.399
2	H	0.141
3	H	0.141
4	H	0.132
5	C	-0.059
6	H	0.123
7	C	-0.182
8	H	0.131
9	C	0.254
10	C	-0.462
11	H	0.180

	x	y	z	Total
	-0.951	-0.317	0.000	1.002
CHELPG
AIM
ESP

	x	y	z
x	13.470	1.598	0.000
y	1.598	6.128	0.000
z	0.000	0.000	3.758

<r²>	158.016
(<r²>)^1/2	12.570

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

using model chemistry: B1B95/6-31G**

States and conformations

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