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	hartrees
Energy at 0K	-192.864221
Energy at 298.15K	-192.871987
HF Energy	-192.864221
Nuclear repulsion energy	154.082753

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3662	3306	64.18
2	A'	3258	2940	40.13
3	A'	3222	2908	19.45
4	A'	3205	2893	13.05
5	A'	3192	2882	22.56
6	A'	2403	2169	0.66
7	A'	1674	1511	6.71
8	A'	1660	1498	2.57
9	A'	1644	1484	2.14
10	A'	1576	1422	5.73
11	A'	1511	1364	1.78
12	A'	1455	1314	1.67
13	A'	1218	1099	6.97
14	A'	1075	970	0.01
15	A'	988	892	5.52
16	A'	947	855	2.41
17	A'	911	822	54.45
18	A'	569	514	16.14
19	A'	381	344	1.41
20	A'	185	167	0.85
21	A"	3274	2955	58.00
22	A"	3242	2926	2.61
23	A"	3233	2918	5.30
24	A"	1673	1510	8.98
25	A"	1467	1324	0.14
26	A"	1407	1270	0.07
27	A"	1258	1135	0.44
28	A"	977	882	0.11
29	A"	912	823	58.89
30	A"	812	733	1.75
31	A"	428	387	15.89
32	A"	253	228	0.03
33	A"	106	96	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	2.626	0.244	0.000
C2	1.452	0.430	0.000
C3	0.000	0.648	0.000
C4	-0.784	-0.686	0.000
C5	-2.305	-0.445	0.000
H6	3.664	0.078	0.000
H7	-0.273	1.228	0.876
H8	-0.273	1.228	-0.876
H9	-0.500	-1.260	0.874
H10	-0.500	-1.260	-0.874
H11	-2.842	-1.387	0.000
H12	-2.606	0.115	0.879
H13	-2.606	0.115	-0.879

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.1889	2.6574	3.5352	4.9795	1.0505	3.1852	3.1852	3.5778	3.5778	5.7068	5.3071	5.3071
C2	1.1889		1.4685	2.4998	3.8581	2.2395	2.0932	2.0932	2.7264	2.7264	4.6634	4.1641	4.1641
C3	2.6574	1.4685		1.5476	2.5513	3.7079	1.0855	1.0855	2.1574	2.1574	3.4958	2.8012	2.8012
C4	3.5352	2.4998	1.5476		1.5399	4.5131	2.1662	2.1662	1.0834	1.0834	2.1743	2.1755	2.1755
C5	4.9795	3.8581	2.5513	1.5399		5.9917	2.7741	2.7741	2.1645	2.1645	1.0840	1.0850	1.0850
H6	1.0505	2.2395	3.7079	4.5131	5.9917		4.1943	4.1943	4.4600	4.4600	6.6690	6.3309	6.3309
H7	3.1852	2.0932	1.0855	2.1662	2.7741	4.1943		1.7519	2.4981	3.0502	3.7689	2.5843	3.1239
H8	3.1852	2.0932	1.0855	2.1662	2.7741	4.1943	1.7519		3.0502	2.4981	3.7689	3.1239	2.5843
H9	3.5778	2.7264	2.1574	1.0834	2.1645	4.4600	2.4981	3.0502		1.7485	2.5033	2.5145	3.0655
H10	3.5778	2.7264	2.1574	1.0834	2.1645	4.4600	3.0502	2.4981	1.7485		2.5033	3.0655	2.5145
H11	5.7068	4.6634	3.4958	2.1743	1.0840	6.6690	3.7689	3.7689	2.5033	2.5033		1.7563	1.7563
H12	5.3071	4.1641	2.8012	2.1755	1.0850	6.3309	2.5843	3.1239	2.5145	3.0655	1.7563		1.7583
H13	5.3071	4.1641	2.8012	2.1755	1.0850	6.3309	3.1239	2.5843	3.0655	2.5145	1.7563	1.7583

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	179.482	C2	C1	H6	179.936
C2	C3	C4	111.923	C2	C3	H7	109.161
C2	C3	H8	109.161	C3	C4	C5	111.446
C3	C4	H9	108.879	C3	C4	H10	108.879
C4	C3	H7	109.451	C4	C3	H8	109.451
C4	C5	H11	110.720	C4	C5	H12	110.757
C4	C5	H13	110.757	C5	C4	H9	109.978
C5	C4	H10	109.978	H7	C3	H8	107.592
H9	C4	H10	107.588	H11	C5	H12	108.131
H11	C5	H13	108.131	H12	C5	H13	108.242

All results from a given calculation for C₅H₈ (1-pentyne)

using model chemistry: HF/3-21G*

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	C	-0.435
2	C	-0.003
3	C	-0.444
4	C	-0.405
5	C	-0.595
6	H	0.330
7	H	0.247
8	H	0.247
9	H	0.223
10	H	0.223
11	H	0.208
12	H	0.201
13	H	0.201

	x	y	z	Total
	-0.761	-0.086	0.000	0.766
CHELPG
AIM
ESP

	x	y	z
x	9.598	-0.155	0.000
y	-0.155	5.071	0.000
z	0.000	0.000	4.836

<r²>	165.942
(<r²>)^1/2	12.882

All results from a given calculation for C5H8 (1-pentyne)

using model chemistry: HF/3-21G*

States and conformations

All results from a given calculation for C₅H₈ (1-pentyne)