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	hartrees
Energy at 0K	-195.212413
Energy at 298.15K	-195.219651
HF Energy	-195.212413
Nuclear repulsion energy

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3503	3323	54.56
2	A'	3154	2992	32.84
3	A'	3079	2921	29.89
4	A'	3064	2906	28.32
5	A'	3055	2898	12.22
6	A'	2270	2153	3.59
7	A'	1540	1460	5.86
8	A'	1526	1447	0.94
9	A'	1508	1430	1.51
10	A'	1452	1378	2.60
11	A'	1423	1349	2.43
12	A'	1334	1265	5.71
13	A'	1136	1077	3.19
14	A'	1074	1019	0.19
15	A'	989	939	1.81
16	A'	900	853	3.16
17	A'	665	630	49.67
18	A'	519	493	4.91
19	A'	355	337	0.51
20	A'	165	156	0.19
21	A"	3142	2981	63.07
22	A"	3119	2959	2.52
23	A"	3092	2933	5.43
24	A"	1535	1456	8.44
25	A"	1351	1281	0.02
26	A"	1286	1220	0.13
27	A"	1147	1088	0.24
28	A"	891	846	0.70
29	A"	753	714	2.52
30	A"	616	584	51.88
31	A"	363	344	5.02
32	A"	238	226	0.02
33	A"	95	90	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	2.634	0.232	0.000
C2	1.449	0.435	0.000
C3	0.000	0.639	0.000
C4	-0.792	-0.680	0.000
C5	-2.300	-0.442	0.000
H6	3.692	0.091	0.000
H7	-0.281	1.236	0.879
H8	-0.281	1.236	-0.879
H9	-0.503	-1.268	0.879
H10	-0.503	-1.268	-0.879
H11	-2.848	-1.389	0.000
H12	-2.611	0.125	0.885
H13	-2.611	0.125	-0.885

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.2024	2.6654	3.5451	4.9801	1.0668	3.2054	3.2054	3.5867	3.5867	5.7169	5.3207	5.3207
C2	1.2024		1.4632	2.5027	3.8503	2.2689	2.0986	2.0986	2.7355	2.7355	4.6682	4.1672	4.1672
C3	2.6654	1.4632		1.5386	2.5416	3.7320	1.0984	1.0984	2.1595	2.1595	3.4966	2.8048	2.8048
C4	3.5451	2.5027	1.5386		1.5273	4.5490	2.1687	2.1687	1.0962	1.0962	2.1753	2.1777	2.1777
C5	4.9801	3.8503	2.5416	1.5273		6.0154	2.7686	2.7686	2.1646	2.1646	1.0944	1.0958	1.0958
H6	1.0668	2.2689	3.7320	4.5490	6.0154		4.2261	4.2261	4.4959	4.4959	6.7050	6.3649	6.3649
H7	3.2054	2.0986	1.0984	2.1687	2.7686	4.2261		1.7574	2.5136	3.0671	3.7755	2.5821	3.1268
H8	3.2054	2.0986	1.0984	2.1687	2.7686	4.2261	1.7574		3.0671	2.5136	3.7755	3.1268	2.5821
H9	3.5867	2.7355	2.1595	1.0962	2.1646	4.4959	2.5136	3.0671		1.7579	2.5073	2.5270	3.0816
H10	3.5867	2.7355	2.1595	1.0962	2.1646	4.4959	3.0671	2.5136	1.7579		2.5073	3.0816	2.5270
H11	5.7169	4.6682	3.4966	2.1753	1.0944	6.7050	3.7755	3.7755	2.5073	2.5073		1.7695	1.7695
H12	5.3207	4.1672	2.8048	2.1777	1.0958	6.3649	2.5821	3.1268	2.5270	3.0816	1.7695		1.7695
H13	5.3207	4.1672	2.8048	2.1777	1.0958	6.3649	3.1268	2.5821	3.0816	2.5270	1.7695	1.7695

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	178.311	C2	C1	H6	177.895
C2	C3	C4	112.940	C2	C3	H7	109.191
C2	C3	H8	109.191	C3	C4	C5	111.992
C3	C4	H9	108.934	C3	C4	H10	108.934
C4	C3	H7	109.522	C4	C3	H8	109.522
C4	C5	H11	111.066	C4	C5	H12	111.175
C4	C5	H13	111.175	C5	C4	H9	110.109
C5	C4	H10	110.109	H7	C3	H8	106.254
H9	C4	H10	106.604	H11	C5	H12	107.786
H11	C5	H13	107.786	H12	C5	H13	107.688

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

using model chemistry: wB97X-D/6-31G*

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	C	-0.555
2	C	0.316
3	C	-0.418
4	C	-0.299
5	C	-0.498
6	H	0.233
7	H	0.190
8	H	0.190
9	H	0.172
10	H	0.172
11	H	0.172
12	H	0.163
13	H	0.163

	x	y	z	Total
	-0.745	-0.072	0.000	0.749
CHELPG
AIM
ESP

	x	y	z
x	10.461	-0.145	0.000
y	-0.145	5.715	0.000
z	0.000	0.000	5.439

<r²>	165.768
(<r²>)^1/2	12.875

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

using model chemistry: wB97X-D/6-31G*

States and conformations

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