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	hartrees
Energy at 0K	-192.815238
Energy at 298.15K	-192.820053
Nuclear repulsion energy	139.189513

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3614	3284	87.47
2	A	3307	3005	17.44
3	A	3299	2997	4.88
4	A	3233	2937	21.21
5	A	3154	2866	33.75
6	A	2369	2153	17.09
7	A	1844	1675	8.57
8	A	1605	1458	12.21
9	A	1538	1398	2.39
10	A	1438	1306	3.87
11	A	1420	1291	1.98
12	A	1211	1101	0.36
13	A	1084	985	8.87
14	A	970	881	4.57
15	A	820	745	46.09
16	A	585	531	8.03
17	A	421	383	3.38
18	A	189	171	1.97
19	A	3198	2906	23.71
20	A	1596	1450	6.90
21	A	1178	1070	3.72
22	A	1087	988	44.73
23	A	907	825	0.13
24	A	782	711	54.05
25	A	501	455	4.24
26	A	216	197	0.07
27	A	185	168	3.76

Atom	x (Å)	y (Å)	z (Å)
C1	-2.325	-0.411	0.000
H2	-2.746	-0.900	0.873
H3	-2.746	-0.900	-0.873
H4	-2.643	0.623	0.000
C5	-0.833	-0.530	0.000
H6	-0.427	-1.527	0.000
C7	0.000	0.494	0.000
H8	-0.375	1.502	0.000
C9	1.429	0.353	0.000
C10	2.609	0.264	0.000
H11	3.660	0.180	0.000

	C1	H2	H3	H4	C5	H6	C7	H8	C9	C10	H11
C1		1.0850	1.0850	1.0820	1.4966	2.2012	2.4951	2.7318	3.8309	4.9798	6.0137
H2	1.0850		1.7455	1.7580	2.1347	2.5555	3.2006	3.4856	4.4452	5.5487	6.5541
H3	1.0850	1.7455		1.7580	2.1347	2.5555	3.2006	3.4856	4.4452	5.5487	6.5541
H4	1.0820	1.7580	1.7580		2.1455	3.0868	2.6457	2.4319	4.0803	5.2637	6.3177
C5	1.4966	2.1347	2.1347	2.1455		1.0763	1.3201	2.0827	2.4283	3.5323	4.5484
H6	2.2012	2.5555	2.5555	3.0868	1.0763		2.0656	3.0290	2.6420	3.5249	4.4289
C7	2.4951	3.2006	3.2006	2.6457	1.3201	2.0656		1.0752	1.4357	2.6190	3.6730
H8	2.7318	3.4856	3.4856	2.4319	2.0827	3.0290	1.0752		2.1384	3.2304	4.2456
C9	3.8309	4.4452	4.4452	4.0803	2.4283	2.6420	1.4357	2.1384		1.1834	2.2375
C10	4.9798	5.5487	5.5487	5.2637	3.5323	3.5249	2.6190	3.2304	1.1834		1.0540
H11	6.0137	6.5541	6.5541	6.3177	4.5484	4.4289	3.6730	4.2456	2.2375	1.0540

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	116.692	C1	C5	C7	124.584
H2	C1	H3	107.102	H2	C1	H4	108.440
H2	C1	C5	110.551	H3	C1	H4	108.440
H3	C1	C5	110.551	H4	C1	C5	111.613
C5	C7	H8	120.459	C5	C7	C9	123.501
H6	C5	C7	118.724	C7	C9	C10	178.708
H8	C7	C9	116.040	C9	C10	H11	179.765

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

using model chemistry: HF/6-311+G(3df,2p)

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	-0.351
2	H	0.136
3	H	0.136
4	H	0.117
5	C	-0.330
6	H	0.121
7	C	0.198
8	H	0.119
9	C	-0.030
10	C	-0.336
11	H	0.220

	x	y	z	Total
	-1.153	-0.370	0.000	1.211
CHELPG
AIM
ESP

	x	y	z
x	13.484	1.488	0.000
y	1.488	7.530	0.000
z	0.000	0.000	6.127

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: HF/6-311+G(3df,2p)

States and conformations

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