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	hartrees
Energy at 0K	-31.704607
Energy at 298.15K	-31.709050
Nuclear repulsion energy	72.445270

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3484	3374	75.08
2	A'	3182	3081	47.53
3	A'	3152	3052	16.31
4	A'	3135	3036	3.34
5	A'	3025	2930	37.31
6	A'	2170	2101	4.77
7	A'	1675	1622	5.00
8	A'	1493	1446	14.53
9	A'	1434	1389	8.37
10	A'	1404	1360	6.07
11	A'	1262	1222	0.50
12	A'	1127	1091	0.35
13	A'	975	944	25.62
14	A'	900	872	1.61
15	A'	682	660	78.38
16	A'	640	620	7.21
17	A'	348	337	6.16
18	A'	134	130	0.63
19	A"	3085	2988	47.18
20	A"	1499	1452	15.63
21	A"	1072	1038	0.22
22	A"	1011	979	3.59
23	A"	792	766	62.42
24	A"	663	642	97.85
25	A"	511	495	19.55
26	A"	289	280	1.64
27	A"	128	124	0.85

Atom	x (Å)	y (Å)	z (Å)
H1	3.316	-0.773	0.000
C2	2.372	-0.268	0.000
C3	1.255	0.302	0.000
H4	0.079	2.129	0.000
C5	0.000	1.037	0.000
H6	-2.117	1.109	0.000
C7	-1.242	0.446	0.000
H8	-0.572	-1.629	0.000
H9	-2.103	-1.344	0.889
H10	-2.103	-1.344	-0.889
C11	-1.510	-1.054	0.000

	H1	C2	C3	H4	C5	H6	C7	H8	H9	H10	C11
H1		1.0696	2.3236	4.3469	3.7776	5.7489	4.7183	3.9806	5.5208	5.5208	4.8343
C2	1.0696		1.2541	3.3176	2.7081	4.6956	3.6848	3.2434	4.6880	4.6880	3.9614
C3	2.3236	1.2541		2.1730	1.4551	3.4673	2.5020	2.6581	3.8441	3.8441	3.0799
H4	4.3469	3.3176	2.1730		1.0941	2.4207	2.1395	3.8134	4.1964	4.1964	3.5569
C5	3.7776	2.7081	1.4551	1.0941		2.1178	1.3761	2.7269	3.2991	3.2991	2.5794
H6	5.7489	4.6956	3.4673	2.4207	2.1178		1.0971	3.1435	2.6089	2.6089	2.2457
C7	4.7183	3.6848	2.5020	2.1395	1.3761	1.0971		2.1805	2.1758	2.1758	1.5231
H8	3.9806	3.2434	2.6581	3.8134	2.7269	3.1435	2.1805		1.7932	1.7932	1.1009
H9	5.5208	4.6880	3.8441	4.1964	3.2991	2.6089	2.1758	1.7932		1.7773	1.1070
H10	5.5208	4.6880	3.8441	4.1964	3.2991	2.6089	2.1758	1.7932	1.7773		1.1070
C11	4.8343	3.9614	3.0799	3.5569	2.5794	2.2457	1.5231	1.1009	1.1070	1.1070

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C2	C3	178.905	C2	C3	C5	176.664
C3	C5	H4	116.243	C3	C5	C7	124.169
H4	C5	C7	119.588	C5	C7	H6	117.364
C5	C7	C11	125.589	H6	C7	C11	117.047
C7	C11	H8	111.378	C7	C11	H9	110.643
C7	C11	H10	110.643	H8	C11	H9	108.621
H8	C11	H10	108.621	H9	C11	H10	106.791

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

using model chemistry: B3LYP/CEP-31G

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	0.420
2	C	-0.409
3	C	-0.619
4	H	0.280
5	C	0.224
6	H	0.230
7	C	-0.253
8	H	0.184
9	H	0.143
10	H	0.143
11	C	-0.345

	x	y	z	Total
	-1.093	-0.205	0.000	1.112
CHELPG
AIM
ESP

	x	y	z
x	13.082	-0.590	0.000
y	-0.590	6.683	0.000
z	0.000	0.000	3.849

<r²>	111.327
(<r²>)^1/2	10.551

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

using model chemistry: B3LYP/CEP-31G

States and conformations

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