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	hartrees
Energy at 0K	-194.074385
Energy at 298.15K	-194.078781
Nuclear repulsion energy	137.796316

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3480	3355	86.19
2	A	3165	3052	20.26
3	A	3145	3032	7.53
4	A	3115	3003	15.32
5	A	3025	2917	30.60
6	A	2203	2124	11.57
7	A	1699	1638	5.48
8	A	1493	1439	14.81
9	A	1419	1368	1.10
10	A	1330	1282	2.17
11	A	1316	1269	2.38
12	A	1130	1090	0.16
13	A	1050	1012	12.07
14	A	915	882	7.87
15	A	654	630	58.60
16	A	543	524	3.34
17	A	393	379	2.34
18	A	175	168	1.73
19	A	3074	2964	15.83
20	A	1482	1429	8.73
21	A	1065	1027	0.50
22	A	981	946	45.34
23	A	816	787	0.19
24	A	599	577	67.42
25	A	472	455	1.02
26	A	201	194	0.05
27	A	171	165	3.73

Atom	x (Å)	y (Å)	z (Å)
C1	-2.332	-0.460	0.000
H2	-2.759	-0.958	0.880
H3	-2.759	-0.958	-0.880
H4	-2.664	0.582	0.000
C5	-0.838	-0.565	0.000
H6	-0.413	-1.568	0.000
C7	0.000	0.489	0.000
H8	-0.411	1.499	0.000
C9	1.421	0.387	0.000
C10	2.633	0.337	0.000
H11	3.698	0.284	0.000

	C1	H2	H3	H4	C5	H6	C7	H8	C9	C10	H11
C1		1.0975	1.0975	1.0942	1.4979	2.2157	2.5176	2.7438	3.8471	5.0289	6.0761
H2	1.0975		1.7597	1.7763	2.1499	2.5793	3.2375	3.5108	4.4785	5.6155	6.6349
H3	1.0975	1.7597		1.7763	2.1499	2.5793	3.2375	3.5108	4.4785	5.6155	6.6349
H4	1.0942	1.7763	1.7763		2.1569	3.1131	2.6658	2.4326	4.0895	5.3033	6.3695
C5	1.4979	2.1499	2.1499	2.1569		1.0892	1.3460	2.1074	2.4508	3.5863	4.6149
H6	2.2157	2.5793	2.5793	3.1131	1.0892		2.0978	3.0667	2.6804	3.5929	4.5094
C7	2.5176	3.2375	3.2375	2.6658	1.3460	2.0978		1.0903	1.4244	2.6378	3.7040
H8	2.7438	3.5108	3.5108	2.4326	2.1074	3.0667	1.0903		2.1424	3.2583	4.2848
C9	3.8471	4.4785	4.4785	4.0895	2.4508	2.6804	1.4244	2.1424		1.2138	2.2800
C10	5.0289	5.6155	5.6155	5.3033	3.5863	3.5929	2.6378	3.2583	1.2138		1.0663
H11	6.0761	6.6349	6.6349	6.3695	4.6149	4.5094	3.7040	4.2848	2.2800	1.0663

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	116.954	C1	C5	C7	124.475
H2	C1	H3	106.579	H2	C1	H4	108.278
H2	C1	C5	110.916	H3	C1	H4	108.278
H3	C1	C5	110.916	H4	C1	C5	111.684
C5	C7	H8	119.388	C5	C7	C9	124.388
H6	C5	C7	118.571	C7	C9	C10	178.273
H8	C7	C9	116.224	C9	C10	H11	179.549

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

using model chemistry: B3LYP/6-31+G**

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	ESP
1	C	-0.645	-0.207
2	H	0.162	0.077
3	H	0.162	0.077
4	H	0.154	0.069
5	C	0.062	0.020
6	H	0.140	0.105
7	C	-0.066	-0.304
8	H	0.147	0.193
9	C	0.140	0.164
10	C	-0.460	-0.508
11	H	0.203	0.312

	x	y	z	Total
	-1.090	-0.352	0.000	1.145
CHELPG
AIM
ESP	-1.059	-0.316	0.000	1.105

	x	y	z
x	14.850	1.787	0.000
y	1.787	7.319	0.000
z	0.000	0.000	5.538

<r²>	160.146
(<r²>)^1/2	12.655

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

using model chemistry: B3LYP/6-31+G**

States and conformations

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