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	hartrees
Energy at 0K	-192.820664
Energy at 298.15K	-192.825490
Nuclear repulsion energy	139.190618

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3618	3294	87.09
2	A	3309	3012	17.94
3	A	3301	3005	4.76
4	A	3232	2943	21.36
5	A	3154	2872	34.49
6	A	2371	2158	17.37
7	A	1847	1681	8.48
8	A	1604	1461	11.80
9	A	1538	1400	2.38
10	A	1438	1309	3.83
11	A	1421	1294	2.02
12	A	1212	1103	0.35
13	A	1084	987	8.85
14	A	970	883	4.58
15	A	819	745	44.92
16	A	584	532	8.08
17	A	421	383	3.41
18	A	188	172	2.01
19	A	3198	2911	23.88
20	A	1596	1453	6.69
21	A	1179	1073	3.46
22	A	1086	989	44.99
23	A	907	826	0.12
24	A	782	712	52.70
25	A	502	457	4.39
26	A	218	198	0.05
27	A	186	169	3.80

Atom	x (Å)	y (Å)	z (Å)
C1	-2.325	-0.412	0.000
H2	-2.746	-0.900	0.873
H3	-2.746	-0.900	-0.873
H4	-2.643	0.623	0.000
C5	-0.834	-0.530	0.000
H6	-0.428	-1.527	0.000
C7	0.000	0.493	0.000
H8	-0.375	1.501	0.000
C9	1.429	0.353	0.000
C10	2.609	0.266	0.000
H11	3.660	0.185	0.000

	C1	H2	H3	H4	C5	H6	C7	H8	C9	C10	H11
C1		1.0850	1.0850	1.0820	1.4963	2.2004	2.4950	2.7315	3.8311	4.9810	6.0146
H2	1.0850		1.7454	1.7582	2.1343	2.5545	3.2003	3.4853	4.4452	5.5499	6.5552
H3	1.0850	1.7454		1.7582	2.1343	2.5545	3.2003	3.4853	4.4452	5.5499	6.5552
H4	1.0820	1.7582	1.7582		2.1453	3.0862	2.6459	2.4320	4.0805	5.2642	6.3176
C5	1.4963	2.1343	2.1343	2.1453		1.0759	1.3199	2.0821	2.4287	3.5340	4.5499
H6	2.2004	2.5545	2.5545	3.0862	1.0759		2.0650	3.0280	2.6425	3.5276	4.4320
C7	2.4950	3.2003	3.2003	2.6459	1.3199	2.0650		1.0749	1.4358	2.6193	3.6727
H8	2.7315	3.4853	3.4853	2.4320	2.0821	3.0280	1.0749		2.1378	3.2293	4.2435
C9	3.8311	4.4452	4.4452	4.0805	2.4287	2.6425	1.4358	2.1378		1.1837	2.2372
C10	4.9810	5.5499	5.5499	5.2642	3.5340	3.5276	2.6193	3.2293	1.1837		1.0534
H11	6.0146	6.5552	6.5552	6.3176	4.5499	4.4320	3.6727	4.2435	2.2372	1.0534

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	116.671	C1	C5	C7	124.617
H2	C1	H3	107.096	H2	C1	H4	108.457
H2	C1	C5	110.537	H3	C1	H4	108.457
H3	C1	C5	110.537	H4	C1	C5	111.612
C5	C7	H8	120.440	C5	C7	C9	123.555
H6	C5	C7	118.712	C7	C9	C10	178.580
H8	C7	C9	116.005	C9	C10	H11	179.754

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

using model chemistry: HF/aug-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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Number	Element	Mulliken
1	C	-0.713
2	H	0.299
3	H	0.299
4	H	0.282
5	C	-0.562
6	H	0.200
7	C	-0.351
8	H	0.147
9	C	1.465
10	C	-1.531
11	H	0.465

	x	y	z	Total
	-1.146	-0.367	0.000	1.203
CHELPG
AIM
ESP

	x	y	z
x	13.541	1.506	0.000
y	1.506	7.656	0.000
z	0.000	0.000	6.234

<r²>	157.462
(<r²>)^1/2	12.548

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

using model chemistry: HF/aug-cc-pVTZ

States and conformations

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