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	hartrees
Energy at 0K	-194.132413
Energy at 298.15K	-194.136930
Nuclear repulsion energy	141.512595

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3470	3354	75.17
2	A'	3159	3053	22.18
3	A'	3139	3035	1.30
4	A'	3114	3010	4.00
5	A'	3017	2916	20.24
6	A'	2198	2125	4.95
7	A'	1682	1626	6.18
8	A'	1482	1433	10.25
9	A'	1434	1386	5.63
10	A'	1403	1356	5.92
11	A'	1270	1227	0.16
12	A'	1123	1085	0.14
13	A'	973	940	19.04
14	A'	901	871	2.93
15	A'	676	654	43.62
16	A'	664	642	2.13
17	A'	376	363	7.31
18	A'	158	153	0.34
19	A"	3055	2953	16.16
20	A"	1483	1434	6.31
21	A"	1067	1031	0.88
22	A"	992	959	0.86
23	A"	751	726	23.45
24	A"	631	610	51.92
25	A"	508	491	11.13
26	A"	278	269	2.06
27	A"	134	130	0.68

Atom	x (Å)	y (Å)	z (Å)
H1	3.165	-0.906	0.000
C2	2.248	-0.373	0.000
C3	1.206	0.229	0.000
H4	0.115	2.057	0.000
C5	0.000	0.979	0.000
H6	-2.065	1.155	0.000
C7	-1.234	0.459	0.000
H8	-0.691	-1.620	0.000
H9	-2.184	-1.244	0.876
H10	-2.184	-1.244	-0.876
C11	-1.580	-0.992	0.000

	H1	C2	C3	H4	C5	H6	C7	H8	H9	H10	C11
H1		1.0610	2.2641	4.2525	3.6841	5.6220	4.6058	3.9218	5.4306	5.4306	4.7456
C2	1.0610		1.2032	3.2333	2.6232	4.5759	3.5796	3.1927	4.6006	4.6006	3.8773
C3	2.2641	1.2032		2.1291	1.4204	3.4000	2.4505	2.6492	3.7983	3.7983	3.0415
H4	4.2525	3.2333	2.1291		1.0842	2.3599	2.0913	3.7647	4.1172	4.1172	3.4886
C5	3.6841	2.6232	1.4204	1.0842		2.0728	1.3387	2.6896	3.2371	3.2371	2.5260
H6	5.6220	4.5759	3.4000	2.3599	2.0728		1.0844	3.0967	2.5568	2.5568	2.2012
C7	4.6058	3.5796	2.4505	2.0913	1.3387	1.0844		2.1489	2.1380	2.1380	1.4918
H8	3.9218	3.1927	2.6492	3.7647	2.6896	3.0967	2.1489		1.7710	1.7710	1.0882
H9	5.4306	4.6006	3.7983	4.1172	3.2371	2.5568	2.1380	1.7710		1.7517	1.0934
H10	5.4306	4.6006	3.7983	4.1172	3.2371	2.5568	2.1380	1.7710	1.7517		1.0934
C11	4.7456	3.8773	3.0415	3.4886	2.5260	2.2012	1.4918	1.0882	1.0934	1.0934

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C2	C3	179.848	C2	C3	C5	178.125
C3	C5	H4	115.786	C3	C5	C7	125.253
H4	C5	C7	118.961	C5	C7	H6	117.224
C5	C7	C11	126.274	H6	C7	C11	116.503
C7	C11	H8	111.845	C7	C11	H9	110.642
C7	C11	H10	110.642	H8	C11	H9	108.536
H8	C11	H10	108.536	H9	C11	H10	106.455

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

using model chemistry: B3LYP/cc-pVTZ

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	ESP
1	H	0.135	0.314
2	C	-0.265	-0.538
3	C	0.071	0.276
4	H	0.124	0.196
5	C	-0.123	-0.442
6	H	0.116	0.066
7	C	-0.099	0.109
8	H	0.108	0.092
9	H	0.102	0.077
10	H	0.102	0.077
11	C	-0.271	-0.228

	x	y	z	Total
	-0.837	-0.184	0.000	0.857
CHELPG
AIM
ESP	-0.821	-0.194	0.000	0.844

	x	y	z
x	13.160	-0.547	0.000
y	-0.547	7.801	0.000
z	0.000	0.000	5.222

<r²>	133.542
(<r²>)^1/2	11.556

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

using model chemistry: B3LYP/cc-pVTZ

States and conformations

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