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	hartrees
Energy at 0K	-193.972057
Energy at 298.15K	-193.976223
Nuclear repulsion energy	137.385056

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3434	3415	71.47
2	A	3079	3062	22.30
3	A	3045	3028	11.16
4	A	3030	3014	14.37
5	A	2942	2926	31.14
6	A	2144	2133	1.51
7	A	1631	1622	3.88
8	A	1451	1443	9.24
9	A	1373	1366	1.13
10	A	1296	1289	0.98
11	A	1280	1273	4.75
12	A	1095	1089	0.42
13	A	1026	1020	10.21
14	A	887	882	7.69
15	A	580	577	41.86
16	A	522	519	0.21
17	A	379	376	1.34
18	A	164	163	0.78
19	A	2981	2964	19.19
20	A	1440	1432	4.53
21	A	1031	1026	0.15
22	A	965	960	22.90
23	A	793	788	0.70
24	A	510	507	37.91
25	A	429	426	4.23
26	A	202	201	0.19
27	A	164	163	1.53

Atom	x (Å)	y (Å)	z (Å)
C1	-2.332	-0.501	0.000
H2	-2.760	-1.009	0.883
H3	-2.760	-1.009	-0.883
H4	-2.683	0.542	0.000
C5	-0.831	-0.585	0.000
H6	-0.394	-1.589	0.000
C7	0.000	0.482	0.000
H8	-0.432	1.490	0.000
C9	1.417	0.410	0.000
C10	2.634	0.396	0.000
H11	3.700	0.364	0.000

	C1	H2	H3	H4	C5	H6	C7	H8	C9	C10	H11
C1		1.1047	1.1047	1.1005	1.5041	2.2229	2.5310	2.7519	3.8589	5.0465	6.0942
H2	1.1047		1.7662	1.7863	2.1634	2.5910	3.2585	3.5268	4.4991	5.6429	6.6629
H3	1.1047	1.7662		1.7863	2.1634	2.5910	3.2585	3.5268	4.4991	5.6429	6.6629
H4	1.1005	1.7863	1.7863		2.1686	3.1277	2.6838	2.4420	4.1026	5.3188	6.3857
C5	1.5041	2.1634	2.1634	2.1686		1.0946	1.3524	2.1131	2.4587	3.6007	4.6292
H6	2.2229	2.5910	2.5910	3.1277	1.0946		2.1082	3.0793	2.6981	3.6206	4.5363
C7	2.5310	3.2585	3.2585	2.6838	1.3524	2.1082		1.0969	1.4192	2.6351	3.7020
H8	2.7519	3.5268	3.5268	2.4420	2.1131	3.0793	1.0969		2.1418	3.2554	4.2831
C9	3.8589	4.4991	4.4991	4.1026	2.4587	2.6981	1.4192	2.1418		1.2164	2.2832
C10	5.0465	5.6429	5.6429	5.3188	3.6007	3.6206	2.6351	3.2554	1.2164		1.0669
H11	6.0942	6.6629	6.6629	6.3857	4.6292	4.5363	3.7020	4.2831	2.2832	1.0669

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	116.726	C1	C5	C7	124.676
H2	C1	H3	106.151	H2	C1	H4	108.202
H2	C1	C5	111.127	H3	C1	H4	108.202
H3	C1	C5	111.127	H4	C1	C5	111.803
C5	C7	H8	118.885	C5	C7	C9	125.009
H6	C5	C7	118.598	C7	C9	C10	177.782
H8	C7	C9	116.106	C9	C10	H11	178.953

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

using model chemistry: BLYP/6-31G(2df,p)

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	-0.392
2	H	0.119
3	H	0.119
4	H	0.109
5	C	0.007
6	H	0.074
7	C	-0.185
8	H	0.085
9	C	0.316
10	C	-0.424
11	H	0.173

	x	y	z	Total
	-0.893	-0.299	0.000	0.941
CHELPG
AIM
ESP

	x	y	z
x	14.309	1.871	0.000
y	1.871	6.644	0.000
z	0.000	0.000	4.345

<r²>	160.523
(<r²>)^1/2	12.670

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

using model chemistry: BLYP/6-31G(2df,p)

States and conformations

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