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	hartrees
Energy at 0K	-192.820704
Energy at 298.15K	-192.825612
HF Energy	-192.820704
Nuclear repulsion energy	142.107607

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3615	3270	80.33
2	A'	3325	3008	16.04
3	A'	3295	2981	11.11
4	A'	3259	2948	7.18
5	A'	3157	2856	29.42
6	A'	2368	2142	11.12
7	A'	1833	1658	9.45
8	A'	1600	1447	8.77
9	A'	1554	1406	1.97
10	A'	1516	1371	7.30
11	A'	1362	1232	0.83
12	A'	1209	1094	0.19
13	A'	1020	923	16.51
14	A'	942	852	0.92
15	A'	818	740	44.58
16	A'	704	637	3.76
17	A'	413	374	10.57
18	A'	177	160	0.54
19	A"	3197	2892	24.34
20	A"	1602	1449	5.91
21	A"	1179	1066	1.99
22	A"	1098	993	2.45
23	A"	831	752	42.02
24	A"	786	711	34.53
25	A"	556	503	18.88
26	A"	307	278	4.75
27	A"	152	137	0.67

Atom	x (Å)	y (Å)	z (Å)
H1	3.142	-0.924	0.000
C2	2.235	-0.387	0.000
C3	1.214	0.211	0.000
H4	0.127	2.046	0.000
C5	0.000	0.980	0.000
H6	-2.040	1.166	0.000
C7	-1.219	0.470	0.000
H8	-0.714	-1.617	0.000
H9	-2.187	-1.214	0.873
H10	-2.187	-1.214	-0.873
C11	-1.586	-0.980	0.000

	H1	C2	C3	H4	C5	H6	C7	H8	H9	H10	C11
H1		1.0538	2.2376	4.2316	3.6736	5.5874	4.5787	3.9175	5.4075	5.4075	4.7283
C2	1.0538		1.1838	3.2190	2.6199	4.5483	3.5592	3.1948	4.5823	4.5823	3.8667
C3	2.2376	1.1838		2.1320	1.4365	3.3907	2.4468	2.6564	3.7890	3.7890	3.0426
H4	4.2316	3.2190	2.1320		1.0736	2.3389	2.0729	3.7576	4.0919	4.0919	3.4773
C5	3.6736	2.6199	1.4365	1.0736		2.0484	1.3217	2.6926	3.2182	3.2182	2.5212
H6	5.5874	4.5483	3.3907	2.3389	2.0484		1.0759	3.0824	2.5394	2.5394	2.1937
C7	4.5787	3.5592	2.4468	2.0729	1.3217	1.0759		2.1468	2.1292	2.1292	1.4957
H8	3.9175	3.1948	2.6564	3.7576	2.6926	3.0824	2.1468		1.7587	1.7587	1.0796
H9	5.4075	4.5823	3.7890	4.0919	3.2182	2.5394	2.1292	1.7587		1.7454	1.0850
H10	5.4075	4.5823	3.7890	4.0919	3.2182	2.5394	2.1292	1.7587	1.7454		1.0850
C11	4.7283	3.8667	3.0426	3.4773	2.5212	2.1937	1.4957	1.0796	1.0850	1.0850

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C2	C3	179.764	C2	C3	C5	178.033
C3	C5	H4	115.530	C3	C5	C7	124.973
H4	C5	C7	119.497	C5	C7	H6	116.999
C5	C7	C11	126.872	H6	C7	C11	116.130
C7	C11	H8	111.932	C7	C11	H9	110.168
C7	C11	H10	110.168	H8	C11	H9	108.671
H8	C11	H10	108.671	H9	C11	H10	107.089

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

using model chemistry: HF/daug-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
1	H	0.908
2	C	-2.242
3	C	2.492
4	H	-0.220
5	C	0.416
6	H	0.666
7	C	-1.370
8	H	0.185
9	H	0.319
10	H	0.319
11	C	-1.474

	x	y	z	Total
	-0.943	-0.217	0.000	0.967
CHELPG
AIM
ESP

	x	y	z
x	12.724	-0.300	0.000
y	-0.300	7.962	0.000
z	0.000	0.000	6.252

<r²>	132.914
(<r²>)^1/2	11.529

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

using model chemistry: HF/daug-cc-pVTZ

States and conformations

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