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	hartrees
Energy at 0K	-194.037675
Energy at 298.15K
Nuclear repulsion energy	140.535370

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3400	3390	68.89
2	A'	3078	3068	27.79
3	A'	3056	3047	0.93
4	A'	3036	3027	4.46
5	A'	2943	2934	22.55
6	A'	2122	2115	4.58
7	A'	1613	1608	5.38
8	A'	1446	1442	10.14
9	A'	1395	1391	6.19
10	A'	1368	1364	5.52
11	A'	1240	1236	0.11
12	A'	1091	1088	0.20
13	A'	949	946	19.09
14	A'	873	870	3.87
15	A'	648	646	5.65
16	A'	621	620	39.31
17	A'	361	360	6.06
18	A'	152	152	0.29
19	A"	2973	2964	17.84
20	A"	1447	1443	5.59
21	A"	1032	1029	0.82
22	A"	952	949	0.64
23	A"	725	723	20.21
24	A"	571	569	56.60
25	A"	487	485	5.78
26	A"	268	267	1.45
27	A"	129	128	0.67

Atom	x (Å)	y (Å)	z (Å)
H1	3.200	-0.883	0.000
C2	2.272	-0.357	0.000
C3	1.214	0.236	0.000
H4	0.109	2.064	0.000
C5	0.000	0.978	0.000
H6	-2.081	1.153	0.000
C7	-1.245	0.453	0.000
H8	-0.703	-1.640	0.000
H9	-2.204	-1.260	0.880
H10	-2.204	-1.260	-0.880
C11	-1.594	-1.006	0.000

	H1	C2	C3	H4	C5	H6	C7	H8	H9	H10	C11
H1		1.0661	2.2799	4.2707	3.7019	5.6599	4.6409	3.9752	5.4875	5.4875	4.7957
C2	1.0661		1.2138	3.2471	2.6359	4.6081	3.6091	3.2399	4.6502	4.6502	3.9208
C3	2.2799	1.2138		2.1356	1.4225	3.4199	2.4678	2.6823	3.8330	3.8330	3.0706
H4	4.2707	3.2471	2.1356		1.0913	2.3722	2.1044	3.7926	4.1444	4.1444	3.5111
C5	3.7019	2.6359	1.4225	1.0913		2.0884	1.3509	2.7115	3.2623	3.2623	2.5456
H6	5.6599	4.6081	3.4199	2.3722	2.0884		1.0908	3.1152	2.5719	2.5719	2.2133
C7	4.6409	3.6091	2.4678	2.1044	1.3509	1.0908		2.1626	2.1517	2.1517	1.5004
H8	3.9752	3.2399	2.6823	3.7926	2.7115	3.1152	2.1626		1.7811	1.7811	1.0945
H9	5.4875	4.6502	3.8330	4.1444	3.2623	2.5719	2.1517	1.7811		1.7603	1.1002
H10	5.4875	4.6502	3.8330	4.1444	3.2623	2.5719	2.1517	1.7811	1.7603		1.1002
C11	4.7957	3.9208	3.0706	3.5111	2.5456	2.2133	1.5004	1.0945	1.1002	1.1002

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C2	C3	179.730	C2	C3	C5	177.840
C3	C5	H4	115.701	C3	C5	C7	125.671
H4	C5	C7	118.628	C5	C7	H6	117.187
C5	C7	C11	126.370	H6	C7	C11	116.443
C7	C11	H8	111.949	C7	C11	H9	110.728
C7	C11	H10	110.728	H8	C11	H9	108.488
H8	C11	H10	108.488	H9	C11	H10	106.257

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

using model chemistry: BLYP/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	0.116
2	C	-0.268
3	C	0.101
4	H	0.105
5	C	-0.110
6	H	0.098
7	C	-0.076
8	H	0.101
9	H	0.096
10	H	0.096
11	C	-0.261

	x	y	z	Total
	-0.809	-0.186	0.000	0.830
CHELPG
AIM
ESP

<r²>	135.616
(<r²>)^1/2	11.645

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

using model chemistry: BLYP/cc-pVTZ

States and conformations

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