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	hartrees
Energy at 0K	-194.128254
Energy at 298.15K	-194.132757
HF Energy	-194.128254
Nuclear repulsion energy	141.376751

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3476	3355	80.94
2	A'	3162	3053	22.10
3	A'	3144	3035	1.08
4	A'	3119	3011	4.25
5	A'	3021	2916	19.96
6	A'	2203	2127	5.88
7	A'	1682	1624	6.19
8	A'	1485	1433	11.35
9	A'	1435	1386	6.07
10	A'	1405	1356	6.22
11	A'	1272	1228	0.17
12	A'	1123	1085	0.11
13	A'	974	940	19.19
14	A'	901	870	2.95
15	A'	679	656	49.82
16	A'	664	641	2.08
17	A'	375	362	7.70
18	A'	159	153	0.47
19	A"	3061	2956	16.13
20	A"	1486	1435	8.53
21	A"	1067	1030	1.31
22	A"	989	955	0.71
23	A"	752	726	26.87
24	A"	633	611	53.72
25	A"	508	490	14.94
26	A"	277	267	2.59
27	A"	129	125	0.91

Atom	x (Å)	y (Å)	z (Å)
H1	3.065	-0.816	0.000
C2	2.190	-0.319	0.000
C3	1.146	0.279	0.000
H4	0.057	2.016	0.000
C5	0.000	0.974	0.000
H6	-2.055	1.058	0.000
C7	-1.233	0.417	0.000
H8	-0.564	-1.591	0.000
H9	-2.074	-1.306	0.883
H10	-2.074	-1.306	-0.883
C11	-1.495	-1.027	0.000

	H1	C2	C3	H4	C5	H6	C7	H8	H9	H10	C11
H1		1.0060	2.2093	4.1310	3.5491	5.4523	4.4712	3.7102	5.2371	5.2371	4.5644
C2	1.0060		1.2033	3.1623	2.5432	4.4633	3.5016	3.0337	4.4655	4.4655	3.7526
C3	2.2093	1.2033		2.0500	1.3401	3.2946	2.3830	2.5334	3.6959	3.6959	2.9458
H4	4.1310	3.1623	2.0500		1.0438	2.3196	2.0552	3.6598	4.0446	4.0446	3.4157
C5	3.5491	2.5432	1.3401	1.0438		2.0571	1.3533	2.6257	3.2062	3.2062	2.4973
H6	5.4523	4.4633	3.2946	2.3196	2.0571		1.0429	3.0399	2.5238	2.5238	2.1589
C7	4.4712	3.5016	2.3830	2.0552	1.3533	1.0429		2.1158	2.1105	2.1105	1.4667
H8	3.7102	3.0337	2.5334	3.6598	2.6257	3.0399	2.1158		1.7726	1.7726	1.0885
H9	5.2371	4.4655	3.6959	4.0446	3.2062	2.5238	2.1105	1.7726		1.7664	1.0925
H10	5.2371	4.4655	3.6959	4.0446	3.2062	2.5238	2.1105	1.7726	1.7664		1.0925
C11	4.5644	3.7526	2.9458	3.4157	2.4973	2.1589	1.4667	1.0885	1.0925	1.0925

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C2	C3	179.872	C2	C3	C5	178.533
C3	C5	H4	118.089	C3	C5	C7	124.445
H4	C5	C7	117.466	C5	C7	H6	117.708
C5	C7	C11	124.593	H6	C7	C11	117.699
C7	C11	H8	110.930	C7	C11	H9	110.250
C7	C11	H10	110.250	H8	C11	H9	108.726
H8	C11	H10	108.726	H9	C11	H10	107.882

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

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	H	0.174
2	C	-0.105
3	C	-0.064
4	H	0.142
5	C	-0.214
6	H	0.129
7	C	-0.092
8	H	0.138
9	H	0.128
10	H	0.128
11	C	-0.362

	x	y	z	Total
	-0.858	-0.194	0.000	0.879
CHELPG
AIM
ESP

	x	y	z
x	13.277	-0.632	0.000
y	-0.632	7.593	0.000
z	0.000	0.000	5.286

<r²>	133.883
(<r²>)^1/2	11.571

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

using model chemistry: B3LYP/TZVP

States and conformations

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