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	hartrees
Energy at 0K	-194.128194
Energy at 298.15K	-194.132630
HF Energy	-194.128194
Nuclear repulsion energy	138.386951

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3476	3356	87.18
2	A	3152	3043	18.66
3	A	3130	3021	6.34
4	A	3102	2995	14.60
5	A	3019	2915	25.78
6	A	2207	2130	9.47
7	A	1696	1637	5.89
8	A	1493	1441	14.43
9	A	1420	1371	1.24
10	A	1335	1289	1.84
11	A	1321	1276	2.14
12	A	1131	1092	0.23
13	A	1046	1010	11.49
14	A	916	884	7.51
15	A	683	660	49.43
16	A	546	528	4.02
17	A	394	380	2.57
18	A	173	167	1.69
19	A	3061	2955	16.25
20	A	1481	1430	8.91
21	A	1070	1033	0.69
22	A	987	953	43.55
23	A	821	792	0.32
24	A	629	607	54.24
25	A	458	442	1.37
26	A	200	193	0.07
27	A	169	163	3.51

Atom	x (Å)	y (Å)	z (Å)
C1	-2.249	-0.539	0.000
H2	-2.655	-1.037	0.882
H3	-2.655	-1.037	-0.882
H4	-2.588	0.498	0.000
C5	-0.781	-0.601	0.000
H6	-0.321	-1.537	0.000
C7	0.000	0.499	0.000
H8	-0.470	1.435	0.000
C9	1.342	0.445	0.000
C10	2.544	0.411	0.000
H11	3.555	0.385	0.000

	C1	H2	H3	H4	C5	H6	C7	H8	C9	C10	H11
C1		1.0909	1.0909	1.0909	1.4690	2.1714	2.4768	2.6571	3.7230	4.8861	5.8766
H2	1.0909		1.7633	1.7713	2.1163	2.5449	3.1914	3.4147	4.3528	5.4683	6.4310
H3	1.0909	1.7633		1.7713	2.1163	2.5449	3.1914	3.4147	4.3528	5.4683	6.4310
H4	1.0909	1.7713	1.7713		2.1146	3.0469	2.5879	2.3158	3.9300	5.1326	6.1437
C5	1.4690	2.1163	2.1163	2.1146		1.0438	1.3489	2.0593	2.3664	3.4757	4.4464
H6	2.1714	2.5449	2.5449	3.0469	1.0438		2.0616	2.9762	2.5873	3.4646	4.3259
C7	2.4768	3.1914	3.1914	2.5879	1.3489	2.0616		1.0475	1.3428	2.5455	3.5566
H8	2.6571	3.4147	3.4147	2.3158	2.0593	2.9762	1.0475		2.0648	3.1833	4.1598
C9	3.7230	4.3528	4.3528	3.9300	2.3664	2.5873	1.3428	2.0648		1.2027	2.2139
C10	4.8861	5.4683	5.4683	5.1326	3.4757	3.4646	2.5455	3.1833	1.2027		1.0111
H11	5.8766	6.4310	6.4310	6.1437	4.4464	4.3259	3.5566	4.1598	2.2139	1.0111

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	118.584	C1	C5	C7	122.978
H2	C1	H3	107.837	H2	C1	H4	108.547
H2	C1	C5	110.654	H3	C1	H4	108.547
H3	C1	C5	110.654	H4	C1	C5	110.516
C5	C7	H8	117.939	C5	C7	C9	123.082
H6	C5	C7	118.438	C7	C9	C10	179.309
H8	C7	C9	118.979	C9	C10	H11	179.893

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

using model chemistry: B3LYP/TZVP

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	-0.378
2	H	0.131
3	H	0.131
4	H	0.128
5	C	-0.061
6	H	0.141
7	C	-0.250
8	H	0.142
9	C	-0.085
10	C	-0.071
11	H	0.172

	x	y	z	Total
	-1.074	-0.329	0.000	1.124
CHELPG
AIM
ESP

	x	y	z
x	14.512	1.790	0.000
y	1.790	7.155	0.000
z	0.000	0.000	5.266

<r²>	158.922
(<r²>)^1/2	12.606

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

using model chemistry: B3LYP/TZVP

States and conformations

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