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	hartrees
Energy at 0K	-192.913348
Energy at 298.15K	-192.920361
HF Energy	-192.913348
Nuclear repulsion energy	151.733920

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3687	3290	132.64
2	A'	3481	3107	1.60
3	A'	3350	2990	3.05
4	A'	3315	2959	0.37
5	A'	3312	2956	2.72
6	A'	2413	2153	6.29
7	A'	1695	1513	2.71
8	A'	1671	1491	0.55
9	A'	1645	1468	1.55
10	A'	1579	1409	0.16
11	A'	1517	1354	1.93
12	A'	1413	1261	13.06
13	A'	1202	1072	2.95
14	A'	1129	1008	0.02
15	A'	1021	911	3.15
16	A'	947	845	2.31
17	A'	751	670	18.12
18	A'	519	463	2.45
19	A'	355	317	0.16
20	A'	166	148	0.22
21	A"	3483	3108	3.29
22	A"	3455	3083	0.81
23	A"	3412	3045	0.04
24	A"	1688	1506	4.05
25	A"	1421	1268	0.02
26	A"	1364	1217	0.05
27	A"	1216	1086	0.80
28	A"	952	849	0.20
29	A"	797	711	5.84
30	A"	748	668	19.27
31	A"	361	322	2.54
32	A"	231	206	0.01
33	A"	92	82	0.01

Atom	x (Å)	y (Å)	z (Å)
C1	2.668	0.251	0.000
C2	1.479	0.436	0.000
C3	0.000	0.652	0.000
C4	-0.803	-0.696	0.000
C5	-2.339	-0.451	0.000
H6	3.735	0.089	0.000
H7	-0.283	1.247	0.891
H8	-0.283	1.247	-0.891
H9	-0.519	-1.283	0.890
H10	-0.519	-1.283	-0.890
H11	-2.879	-1.411	0.000
H12	-2.643	0.117	0.892
H13	-2.643	0.117	-0.892

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.2033	2.6983	3.5985	5.0564	1.0789	3.2390	3.2390	3.6476	3.6476	5.7906	5.3875	5.3875
C2	1.2033		1.4951	2.5479	3.9201	2.2821	2.1341	2.1341	2.7822	2.7822	4.7331	4.2299	4.2299
C3	2.6983	1.4951		1.5694	2.5863	3.7772	1.1073	1.1073	2.1926	2.1926	3.5415	2.8405	2.8405
C4	3.5985	2.5479	1.5694		1.5551	4.6056	2.1995	2.1995	1.1036	1.1036	2.1950	2.2004	2.2004
C5	5.0564	3.9201	2.5863	1.5551		6.0980	2.8116	2.8116	2.1902	2.1902	1.1007	1.1008	1.1008
H6	1.0789	2.2821	3.7772	4.6056	6.0980		4.2747	4.2747	4.5574	4.5574	6.7815	6.4402	6.4402
H7	3.2390	2.1341	1.1073	2.1995	2.8116	4.2747		1.7812	2.5409	3.1026	3.8202	2.6169	3.1665
H8	3.2390	2.1341	1.1073	2.1995	2.8116	4.2747	1.7812		3.1026	2.5409	3.8202	3.1665	2.6169
H9	3.6476	2.7822	2.1926	1.1036	2.1902	4.5574	2.5409	3.1026		1.7799	2.5252	2.5442	3.1063
H10	3.6476	2.7822	2.1926	1.1036	2.1902	4.5574	3.1026	2.5409	1.7799		2.5252	3.1063	2.5442
H11	5.7906	4.7331	3.5415	2.1950	1.1007	6.7815	3.8202	3.8202	2.5252	2.5252		1.7848	1.7848
H12	5.3875	4.2299	2.8405	2.2004	1.1008	6.4402	2.6169	3.1665	2.5442	3.1063	1.7848		1.7848
H13	5.3875	4.2299	2.8405	2.2004	1.1008	6.4402	3.1665	2.6169	3.1063	2.5442	1.7848	1.7848

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	179.487	C2	C1	H6	179.822
C2	C3	C4	112.470	C2	C3	H7	109.274
C2	C3	H8	109.274	C3	C4	C5	111.737
C3	C4	H9	108.983	C3	C4	H10	108.983
C4	C3	H7	109.298	C4	C3	H8	109.298
C4	C5	H11	110.304	C4	C5	H12	110.729
C4	C5	H13	110.729	C5	C4	H9	109.770
C5	C4	H10	109.770	H7	C3	H8	107.079
H9	C4	H10	107.495	H11	C5	H12	108.336
H11	C5	H13	108.336	H12	C5	H13	108.325

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

using model chemistry: B3LYP/STO-3G

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	-0.146
2	C	-0.046
3	C	-0.138
4	C	-0.121
5	C	-0.218
6	H	0.110
7	H	0.092
8	H	0.092
9	H	0.077
10	H	0.077
11	H	0.076
12	H	0.073
13	H	0.073

	x	y	z	Total
	-0.687	-0.048	0.000	0.689
CHELPG
AIM
ESP

	x	y	z
x	6.277	-0.162	0.000
y	-0.162	2.792	0.000
z	0.000	0.000	2.647

<r²>	168.925
(<r²>)^1/2	12.997

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

using model chemistry: B3LYP/STO-3G

States and conformations

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