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	hartrees
Energy at 0K	-193.919218
Energy at 298.15K	-193.923520
Nuclear repulsion energy	136.676963

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3428	3402	60.37
2	A	3088	3065	34.53
3	A	3059	3036	13.69
4	A	3042	3019	17.02
5	A	2948	2926	39.11
6	A	2141	2124	1.51
7	A	1644	1631	2.81
8	A	1497	1485	11.52
9	A	1423	1413	0.99
10	A	1332	1322	2.67
11	A	1317	1307	0.85
12	A	1122	1114	2.09
13	A	1036	1028	11.96
14	A	911	904	6.77
15	A	627	622	55.37
16	A	534	530	0.98
17	A	387	384	1.37
18	A	171	170	0.93
19	A	2992	2970	28.43
20	A	1486	1475	8.37
21	A	1064	1056	0.41
22	A	970	963	36.73
23	A	814	807	0.46
24	A	561	556	61.18
25	A	460	457	0.26
26	A	194	193	0.19
27	A	168	166	2.16

Atom	x (Å)	y (Å)	z (Å)
C1	-2.345	-0.490	0.000
H2	-2.779	-0.992	0.886
H3	-2.779	-0.992	-0.886
H4	-2.686	0.558	0.000
C5	-0.839	-0.586	0.000
H6	-0.409	-1.596	0.000
C7	0.000	0.486	0.000
H8	-0.435	1.495	0.000
C9	1.426	0.409	0.000
C10	2.652	0.378	0.000
H11	3.723	0.342	0.000

	C1	H2	H3	H4	C5	H6	C7	H8	C9	C10	H11
C1		1.1067	1.1067	1.1026	1.5097	2.2298	2.5402	2.7549	3.8765	5.0725	6.1248
H2	1.1067		1.7722	1.7881	2.1710	2.6010	3.2695	3.5303	4.5193	5.6709	6.6957
H3	1.1067	1.7722		1.7881	2.1710	2.6010	3.2695	3.5303	4.5193	5.6709	6.6957
H4	1.1026	1.7881	1.7881		2.1735	3.1347	2.6872	2.4384	4.1144	5.3416	6.4126
C5	1.5097	2.1710	2.1710	2.1735		1.0971	1.3611	2.1199	2.4734	3.6218	4.6549
H6	2.2298	2.6010	2.6010	3.1347	1.0971		2.1213	3.0906	2.7177	3.6426	4.5634
C7	2.5402	3.2695	3.2695	2.6872	1.3611	2.1213		1.0986	1.4276	2.6546	3.7256
H8	2.7549	3.5303	3.5303	2.4384	2.1199	3.0906	1.0986		2.1536	3.2827	4.3143
C9	3.8765	4.5193	4.5193	4.1144	2.4734	2.7177	1.4276	2.1536		1.2273	2.2983
C10	5.0725	5.6709	5.6709	5.3416	3.6218	3.6426	2.6546	3.2827	1.2273		1.0710
H11	6.1248	6.6957	6.6957	6.4126	4.6549	4.5634	3.7256	4.3143	2.2983	1.0710

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	116.715	C1	C5	C7	124.380
H2	C1	H3	106.380	H2	C1	H4	108.067
H2	C1	C5	111.218	H3	C1	H4	108.067
H3	C1	C5	111.218	H4	C1	C5	111.669
C5	C7	H8	118.658	C5	C7	C9	124.967
H6	C5	C7	118.905	C7	C9	C10	178.385
H8	C7	C9	116.374	C9	C10	H11	179.499

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

using model chemistry: BLYP/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	-0.422
2	H	0.139
3	H	0.139
4	H	0.133
5	C	-0.023
6	H	0.110
7	C	-0.112
8	H	0.125
9	C	0.143
10	C	-0.426
11	H	0.193

	x	y	z	Total
	-0.908	-0.308	0.000	0.959
CHELPG
AIM
ESP

<r²>	162.004
(<r²>)^1/2	12.728

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

using model chemistry: BLYP/6-31G

States and conformations

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