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	hartrees
Energy at 0K	-195.281025
Energy at 298.15K	-195.288196
HF Energy	-195.281025
Nuclear repulsion energy	153.344872

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3496	3349	55.28
2	A'	3117	2986	36.62
3	A'	3055	2927	31.22
4	A'	3043	2915	26.20
5	A'	3023	2896	15.32
6	A'	2240	2146	3.46
7	A'	1539	1474	3.98
8	A'	1523	1459	0.58
9	A'	1506	1442	1.07
10	A'	1442	1381	1.18
11	A'	1404	1345	1.63
12	A'	1323	1267	10.23
13	A'	1121	1074	2.38
14	A'	1053	1009	0.35
15	A'	976	935	1.37
16	A'	885	848	2.86
17	A'	611	586	47.64
18	A'	509	487	2.63
19	A'	347	332	0.32
20	A'	161	154	0.14
21	A"	3112	2982	67.40
22	A"	3087	2957	3.31
23	A"	3051	2923	7.85
24	A"	1529	1465	6.60
25	A"	1339	1282	0.01
26	A"	1276	1222	0.11
27	A"	1141	1093	0.16
28	A"	885	848	0.69
29	A"	752	721	2.09
30	A"	598	573	49.26
31	A"	359	344	2.36
32	A"	243	233	0.01
33	A"	101	97	0.02

Atom	x (Å)	y (Å)	z (Å)
C1	2.645	0.263	0.000
C2	1.450	0.441	0.000
C3	0.000	0.637	0.000
C4	-0.793	-0.688	0.000
C5	-2.306	-0.457	0.000
H6	3.700	0.108	0.000
H7	-0.288	1.233	0.878
H8	-0.288	1.233	-0.878
H9	-0.501	-1.276	0.878
H10	-0.501	-1.276	-0.878
H11	-2.850	-1.409	0.000
H12	-2.623	0.107	0.885
H13	-2.623	0.107	-0.885

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.2078	2.6712	3.5670	5.0034	1.0661	3.2117	3.2117	3.6104	3.6104	5.7435	5.3445	5.3445
C2	1.2078		1.4635	2.5117	3.8629	2.2738	2.1023	2.1023	2.7438	2.7438	4.6816	4.1823	4.1823
C3	2.6712	1.4635		1.5436	2.5527	3.7373	1.0995	1.0995	2.1634	2.1634	3.5079	2.8188	2.8188
C4	3.5670	2.5117	1.5436		1.5307	4.5627	2.1709	2.1709	1.0968	1.0968	2.1796	2.1832	2.1832
C5	5.0034	3.8629	2.5527	1.5307		6.0326	2.7747	2.7747	2.1684	2.1684	1.0955	1.0970	1.0970
H6	1.0661	2.2738	3.7373	4.5627	6.0326		4.2355	4.2355	4.5089	4.5089	6.7230	6.3848	6.3848
H7	3.2117	2.1023	1.0995	2.1709	2.7747	4.2355		1.7555	2.5176	3.0695	3.7826	2.5920	3.1348
H8	3.2117	2.1023	1.0995	2.1709	2.7747	4.2355	1.7555		3.0695	2.5176	3.7826	3.1348	2.5920
H9	3.6104	2.7438	2.1634	1.0968	2.1684	4.5089	2.5176	3.0695		1.7566	2.5116	2.5338	3.0871
H10	3.6104	2.7438	2.1634	1.0968	2.1684	4.5089	3.0695	2.5176	1.7566		2.5116	3.0871	2.5338
H11	5.7435	4.6816	3.5079	2.1796	1.0955	6.7230	3.7826	3.7826	2.5116	2.5116		1.7701	1.7701
H12	5.3445	4.1823	2.8188	2.1832	1.0970	6.3848	2.5920	3.1348	2.5338	3.0871	1.7701		1.7705
H13	5.3445	4.1823	2.8188	2.1832	1.0970	6.3848	3.1348	2.5920	3.0871	2.5338	1.7701	1.7705

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	179.150	C2	C1	H6	179.854
C2	C3	C4	113.258	C2	C3	H7	109.399
C2	C3	H8	109.399	C3	C4	C5	112.262
C3	C4	H9	108.858	C3	C4	H10	108.858
C4	C3	H7	109.290	C4	C3	H8	109.290
C4	C5	H11	111.098	C4	C5	H12	111.296
C4	C5	H13	111.296	C5	C4	H9	110.135
C5	C4	H10	110.135	H7	C3	H8	105.945
H9	C4	H10	106.409	H11	C5	H12	107.680
H11	C5	H13	107.680	H12	C5	H13	107.611

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

using model chemistry: B3LYPultrafine/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	0.355
3	C	-0.395
4	C	-0.250
5	C	-0.443
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	-0.072	0.000	0.745
CHELPG
AIM
ESP

	x	y	z
x	10.643	-0.051	0.000
y	-0.051	5.720	0.000
z	0.000	0.000	5.408

<r²>	166.918
(<r²>)^1/2	12.920

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

using model chemistry: B3LYPultrafine/6-31G*

States and conformations

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