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	hartrees
Energy at 0K	-195.281036
Energy at 298.15K	-195.288212
HF Energy	-195.281036
Nuclear repulsion energy	153.341152

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3496	3357	55.28
2	A'	3118	2994	36.55
3	A'	3056	2934	31.47
4	A'	3044	2923	25.73
5	A'	3024	2904	15.71
6	A'	2241	2152	3.47
7	A'	1539	1478	3.97
8	A'	1523	1462	0.60
9	A'	1506	1446	1.08
10	A'	1442	1385	1.20
11	A'	1406	1350	1.64
12	A'	1325	1272	10.23
13	A'	1122	1077	2.37
14	A'	1054	1012	0.34
15	A'	977	938	1.36
16	A'	885	850	2.86
17	A'	611	587	47.64
18	A'	508	488	2.65
19	A'	348	334	0.32
20	A'	162	155	0.14
21	A"	3113	2989	66.88
22	A"	3087	2964	3.85
23	A"	3051	2930	7.94
24	A"	1530	1469	6.58
25	A"	1340	1286	0.01
26	A"	1277	1226	0.11
27	A"	1141	1096	0.16
28	A"	886	851	0.67
29	A"	753	724	2.12
30	A"	597	574	49.28
31	A"	359	345	2.35
32	A"	244	234	0.01
33	A"	101	97	0.02

Atom	x (Å)	y (Å)	z (Å)
C1	2.645	0.266	0.000
C2	1.450	0.441	0.000
C3	0.000	0.635	0.000
C4	-0.793	-0.689	0.000
C5	-2.307	-0.458	0.000
H6	3.700	0.113	0.000
H7	-0.288	1.232	0.878
H8	-0.288	1.232	-0.878
H9	-0.501	-1.277	0.878
H10	-0.501	-1.277	-0.878
H11	-2.849	-1.410	0.000
H12	-2.624	0.106	0.885
H13	-2.624	0.106	-0.885

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.2077	2.6710	3.5687	5.0046	1.0661	3.2108	3.2108	3.6128	3.6128	5.7447	5.3455	5.3455
C2	1.2077		1.4634	2.5123	3.8632	2.2738	2.1019	2.1019	2.7447	2.7447	4.6816	4.1829	4.1829
C3	2.6710	1.4634		1.5435	2.5528	3.7371	1.0995	1.0995	2.1634	2.1634	3.5076	2.8194	2.8194
C4	3.5687	2.5123	1.5435		1.5306	4.5648	2.1710	2.1710	1.0968	1.0968	2.1790	2.1832	2.1832
C5	5.0046	3.8632	2.5528	1.5306		6.0341	2.7750	2.7750	2.1681	2.1681	1.0955	1.0970	1.0970
H6	1.0661	2.2738	3.7371	4.5648	6.0341		4.2345	4.2345	4.5120	4.5120	6.7247	6.3860	6.3860
H7	3.2108	2.1019	1.0995	2.1710	2.7750	4.2345		1.7554	2.5178	3.0696	3.7827	2.5928	3.1354
H8	3.2108	2.1019	1.0995	2.1710	2.7750	4.2345	1.7554		3.0696	2.5178	3.7827	3.1354	2.5928
H9	3.6128	2.7447	2.1634	1.0968	2.1681	4.5120	2.5178	3.0696		1.7565	2.5107	2.5337	3.0870
H10	3.6128	2.7447	2.1634	1.0968	2.1681	4.5120	3.0696	2.5178	1.7565		2.5107	3.0870	2.5337
H11	5.7447	4.6816	3.5076	2.1790	1.0955	6.7247	3.7827	3.7827	2.5107	2.5107		1.7701	1.7701
H12	5.3455	4.1829	2.8194	2.1832	1.0970	6.3860	2.5928	3.1354	2.5337	3.0870	1.7701		1.7706
H13	5.3455	4.1829	2.8194	2.1832	1.0970	6.3860	3.1354	2.5928	3.0870	2.5337	1.7701	1.7706

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	179.261	C2	C1	H6	179.875
C2	C3	C4	113.311	C2	C3	H7	109.375
C2	C3	H8	109.375	C3	C4	C5	112.283
C3	C4	H9	108.864	C3	C4	H10	108.864
C4	C3	H7	109.295	C4	C3	H8	109.295
C4	C5	H11	111.066	C4	C5	H12	111.312
C4	C5	H13	111.312	C5	C4	H9	110.122
C5	C4	H10	110.122	H7	C3	H8	105.924
H9	C4	H10	106.400	H11	C5	H12	107.675
H11	C5	H13	107.675	H12	C5	H13	107.619

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

using model chemistry: B3LYP/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	-0.520
2	C	0.356
3	C	-0.395
4	C	-0.250
5	C	-0.442
6	H	0.184
7	H	0.166
8	H	0.166
9	H	0.149
10	H	0.149
11	H	0.149
12	H	0.144
13	H	0.144

	x	y	z	Total
	-0.741	-0.071	0.000	0.745
CHELPG
AIM
ESP

	x	y	z
x	10.645	-0.043	0.000
y	-0.043	5.719	0.000
z	0.000	0.000	5.409

<r²>	166.964
(<r²>)^1/2	12.921

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

using model chemistry: B3LYP/6-31G*

States and conformations

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