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	hartrees
Energy at 0K	-193.796587
Energy at 298.15K	-193.800915
Nuclear repulsion energy	140.060508

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3418	3399	76.83
2	A'	3100	3082	22.43
3	A'	3081	3063	0.63
4	A'	3069	3052	1.24
5	A'	2959	2942	19.20
6	A'	2142	2130	2.57
7	A'	1642	1633	7.09
8	A'	1401	1393	7.40
9	A'	1366	1358	8.50
10	A'	1323	1315	5.73
11	A'	1213	1206	0.04
12	A'	1080	1074	0.00
13	A'	954	949	21.43
14	A'	899	894	5.21
15	A'	643	639	8.83
16	A'	613	609	31.93
17	A'	354	352	5.29
18	A'	149	148	0.21
19	A"	3018	3000	11.41
20	A"	1400	1392	6.88
21	A"	1004	998	0.12
22	A"	938	933	0.55
23	A"	722	718	18.12
24	A"	569	566	49.43
25	A"	488	485	4.37
26	A"	269	268	0.74
27	A"	150	149	1.07

Atom	x (Å)	y (Å)	z (Å)
H1	3.200	-0.928	0.000
C2	2.269	-0.382	0.000
C3	1.207	0.234	0.000
H4	0.115	2.087	0.000
C5	0.000	0.990	0.000
H6	-2.098	1.167	0.000
C7	-1.251	0.460	0.000
H8	-0.673	-1.627	0.000
H9	-2.197	-1.263	0.888
H10	-2.197	-1.263	-0.888
C11	-1.583	-0.998	0.000

	H1	C2	C3	H4	C5	H6	C7	H8	H9	H10	C11
H1		1.0790	2.3072	4.3131	3.7305	5.6967	4.6619	3.9354	5.4798	5.4798	4.7838
C2	1.0790		1.2282	3.2763	2.6516	4.6334	3.6191	3.1947	4.6381	4.6381	3.9015
C3	2.3072	1.2282		2.1503	1.4238	3.4336	2.4678	2.6453	3.8232	3.8232	3.0502
H4	4.3131	3.2763	2.1503		1.1032	2.3972	2.1249	3.7968	4.1664	4.1664	3.5218
C5	3.7305	2.6516	1.4238	1.1032		2.1053	1.3585	2.7020	3.2698	3.2698	2.5414
H6	5.6967	4.6334	3.4336	2.3972	2.1053		1.1033	3.1360	2.5886	2.5886	2.2247
C7	4.6619	3.6191	2.4678	2.1249	1.3585	1.1033		2.1651	2.1568	2.1568	1.4950
H8	3.9354	3.1947	2.6453	3.7968	2.7020	3.1360	2.1651		1.8013	1.8013	1.1068
H9	5.4798	4.6381	3.8232	4.1664	3.2698	2.5886	2.1568	1.8013		1.7765	1.1116
H10	5.4798	4.6381	3.8232	4.1664	3.2698	2.5886	2.1568	1.8013	1.7765		1.1116
C11	4.7838	3.9015	3.0502	3.5218	2.5414	2.2247	1.4950	1.1068	1.1116	1.1116

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C2	C3	179.720	C2	C3	C5	178.060
C3	C5	H4	116.047	C3	C5	C7	124.971
H4	C5	C7	118.981	C5	C7	H6	117.183
C5	C7	C11	125.835	H6	C7	C11	116.982
C7	C11	H8	111.782	C7	C11	H9	110.813
C7	C11	H10	110.813	H8	C11	H9	108.578
H8	C11	H10	108.578	H9	C11	H10	106.074

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

using model chemistry: PBEPBE/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	H	-0.023
2	C	-0.427
3	C	0.465
4	H	0.020
5	C	-0.113
6	H	0.002
7	C	-0.070
8	H	0.048
9	H	0.053
10	H	0.053
11	C	-0.009

	x	y	z	Total
	-0.799	-0.225	0.000	0.830
CHELPG
AIM
ESP

	x	y	z
x	13.176	-0.764	0.000
y	-0.764	7.455	0.000
z	0.000	0.000	4.178

<r²>	135.203
(<r²>)^1/2	11.628

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

using model chemistry: PBEPBE/cc-pVDZ

States and conformations

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