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	hartrees
Energy at 0K	-193.988520
Energy at 298.15K	-193.992927
Nuclear repulsion energy	137.761043

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3488	3366	84.73
2	A	3171	3060	16.80
3	A	3150	3039	7.00
4	A	3136	3026	9.49
5	A	3031	2925	26.50
6	A	2217	2140	5.42
7	A	1716	1656	6.69
8	A	1455	1404	13.99
9	A	1389	1341	0.47
10	A	1310	1264	0.87
11	A	1289	1244	3.45
12	A	1131	1091	0.06
13	A	1061	1024	12.69
14	A	910	878	9.65
15	A	672	648	39.31
16	A	543	524	2.71
17	A	389	375	1.90
18	A	170	164	1.34
19	A	3094	2986	12.21
20	A	1445	1394	7.95
21	A	1047	1011	0.08
22	A	981	947	35.35
23	A	808	780	0.27
24	A	626	604	42.81
25	A	461	445	0.22
26	A	204	197	0.19
27	A	170	164	2.76

Atom	x (Å)	y (Å)	z (Å)
C1	-2.328	-0.453	0.000
H2	-2.759	-0.956	0.883
H3	-2.759	-0.956	-0.883
H4	-2.666	0.594	0.000
C5	-0.841	-0.558	0.000
H6	-0.412	-1.567	0.000
C7	0.000	0.492	0.000
H8	-0.408	1.510	0.000
C9	1.418	0.383	0.000
C10	2.633	0.321	0.000
H11	3.704	0.261	0.000

	C1	H2	H3	H4	C5	H6	C7	H8	C9	C10	H11
C1		1.1037	1.1037	1.1000	1.4913	2.2167	2.5127	2.7460	3.8387	5.0214	6.0745
H2	1.1037		1.7661	1.7860	2.1489	2.5813	3.2385	3.5195	4.4747	5.6112	6.6358
H3	1.1037	1.7661		1.7860	2.1489	2.5813	3.2385	3.5195	4.4747	5.6112	6.6358
H4	1.1000	1.7860	1.7860		2.1585	3.1225	2.6675	2.4362	4.0895	5.3059	6.3786
C5	1.4913	2.1489	2.1489	2.1585		1.0958	1.3456	2.1135	2.4474	3.5835	4.6182
H6	2.2167	2.5813	2.5813	3.1225	1.0958		2.1000	3.0773	2.6743	3.5828	4.5036
C7	2.5127	3.2385	3.2385	2.6675	1.3456	2.1000		1.0969	1.4227	2.6388	3.7116
H8	2.7460	3.5195	3.5195	2.4362	2.1135	3.0773	1.0969		2.1466	3.2658	4.2982
C9	3.8387	4.4747	4.4747	4.0895	2.4474	2.6743	1.4227	2.1466		1.2164	2.2891
C10	5.0214	5.6112	5.6112	5.3059	3.5835	3.5828	2.6388	3.2658	1.2164		1.0727
H11	6.0745	6.6358	6.6358	6.3786	4.6182	4.5036	3.7116	4.2982	2.2891	1.0727

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	117.100	C1	C5	C7	124.598
H2	C1	H3	106.279	H2	C1	H4	108.285
H2	C1	C5	110.925	H3	C1	H4	108.285
H3	C1	C5	110.925	H4	C1	C5	111.926
C5	C7	H8	119.491	C5	C7	C9	124.255
H6	C5	C7	118.302	C7	C9	C10	178.515
H8	C7	C9	116.254	C9	C10	H11	179.694

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

using model chemistry: B3PW91/cc-pVDZ

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	-0.040
2	H	0.064
3	H	0.064
4	H	0.045
5	C	-0.075
6	H	0.020
7	C	-0.126
8	H	0.036
9	C	0.450
10	C	-0.442
11	H	0.005

	x	y	z	Total
	-1.047	-0.330	0.000	1.098
CHELPG
AIM
ESP

<r²>	159.354
(<r²>)^1/2	12.624

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

using model chemistry: B3PW91/cc-pVDZ

States and conformations

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