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	hartrees
Energy at 0K	-194.026723
Energy at 298.15K	-194.031133
Nuclear repulsion energy	136.800711

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3499	3364	78.53
2	A	3184	3060	35.68
3	A	3163	3040	8.34
4	A	3135	3014	20.30
5	A	3028	2910	33.09
6	A	2179	2095	8.26
7	A	1694	1628	4.69
8	A	1513	1454	20.33
9	A	1444	1388	8.00
10	A	1333	1281	1.22
11	A	1323	1272	0.89
12	A	1142	1098	1.36
13	A	1052	1012	15.38
14	A	920	884	9.13
15	A	696	669	71.05
16	A	539	518	3.65
17	A	388	373	1.84
18	A	170	164	1.86
19	A	3095	2976	27.83
20	A	1505	1446	14.90
21	A	1086	1044	0.00
22	A	1009	970	67.73
23	A	843	810	0.88
24	A	659	633	81.78
25	A	460	443	0.57
26	A	185	178	0.00
27	A	173	167	4.27

Atom	x (Å)	y (Å)	z (Å)
C1	-2.351	-0.469	0.000
H2	-2.779	-0.966	0.883
H3	-2.779	-0.966	-0.883
H4	-2.684	0.575	0.000
C5	-0.846	-0.575	0.000
H6	-0.423	-1.580	0.000
C7	0.000	0.487	0.000
H8	-0.413	1.497	0.000
C9	1.432	0.388	0.000
C10	2.658	0.356	0.000
H11	3.723	0.319	0.000

	C1	H2	H3	H4	C5	H6	C7	H8	C9	C10	H11
C1		1.0998	1.0998	1.0963	1.5081	2.2253	2.5379	2.7602	3.8783	5.0764	6.1252
H2	1.0998		1.7655	1.7792	2.1600	2.5897	3.2577	3.5272	4.5099	5.6643	6.6864
H3	1.0998	1.7655		1.7792	2.1600	2.5897	3.2577	3.5272	4.5099	5.6643	6.6864
H4	1.0963	1.7792	1.7792		2.1678	3.1239	2.6854	2.4503	4.1199	5.3464	6.4124
C5	1.5081	2.1600	2.1600	2.1678		1.0908	1.3580	2.1165	2.4731	3.6260	4.6565
H6	2.2253	2.5897	2.5897	3.1239	1.0908		2.1098	3.0768	2.7036	3.6385	4.5602
C7	2.5379	3.2577	3.2577	2.6854	1.3580	2.1098		1.0912	1.4351	2.6612	3.7272
H8	2.7602	3.5272	3.5272	2.4503	2.1165	3.0768	1.0912		2.1529	3.2764	4.3012
C9	3.8783	4.5099	4.5099	4.1199	2.4731	2.7036	1.4351	2.1529		1.2267	2.2927
C10	5.0764	5.6643	5.6643	5.3464	3.6260	3.6385	2.6612	3.2764	1.2267		1.0661
H11	6.1252	6.6864	6.6864	6.4124	4.6565	4.5602	3.7272	4.3012	2.2927	1.0661

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	116.887	C1	C5	C7	124.539
H2	C1	H3	106.769	H2	C1	H4	108.220
H2	C1	C5	110.872	H3	C1	H4	108.220
H3	C1	C5	110.872	H4	C1	C5	111.706
C5	C7	H8	119.174	C5	C7	C9	124.584
H6	C5	C7	118.573	C7	C9	C10	177.488
H8	C7	C9	116.242	C9	C10	H11	179.468

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

using model chemistry: B3LYP/SDD

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	-0.674
2	H	0.214
3	H	0.214
4	H	0.210
5	C	-0.103
6	H	0.226
7	C	-0.277
8	H	0.222
9	C	0.148
10	C	-0.456
11	H	0.275

	x	y	z	Total
	-1.198	-0.350	0.000	1.248
CHELPG
AIM
ESP

	x	y	z
x	13.569	1.896	0.000
y	1.896	6.199	0.000
z	0.000	0.000	4.033

<r²>	162.035
(<r²>)^1/2	12.729

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

using model chemistry: B3LYP/SDD

States and conformations

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