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	hartrees
Energy at 0K	-195.292691
Energy at 298.15K	-195.299890
HF Energy	-195.292691
Nuclear repulsion energy	153.386393

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3492	3355	61.42
2	A'	3117	2995	34.41
3	A'	3052	2933	30.36
4	A'	3040	2921	25.35
5	A'	3021	2902	15.12
6	A'	2240	2152	3.68
7	A'	1523	1463	3.63
8	A'	1507	1448	0.62
9	A'	1488	1429	1.08
10	A'	1429	1373	1.06
11	A'	1395	1340	1.60
12	A'	1312	1261	9.92
13	A'	1115	1071	2.20
14	A'	1050	1009	0.38
15	A'	974	936	1.25
16	A'	882	847	2.92
17	A'	624	600	46.26
18	A'	508	488	3.28
19	A'	348	334	0.38
20	A'	162	155	0.15
21	A"	3112	2990	63.06
22	A"	3086	2965	3.80
23	A"	3050	2931	7.49
24	A"	1514	1455	6.10
25	A"	1330	1278	0.01
26	A"	1266	1216	0.08
27	A"	1130	1085	0.14
28	A"	879	845	0.68
29	A"	749	720	2.17
30	A"	610	586	48.16
31	A"	360	346	2.86
32	A"	244	235	0.01
33	A"	101	97	0.01

Atom	x (Å)	y (Å)	z (Å)
C1	2.645	0.269	0.000
C2	1.450	0.442	0.000
C3	0.000	0.634	0.000
C4	-0.794	-0.689	0.000
C5	-2.306	-0.460	0.000
H6	3.700	0.119	0.000
H7	-0.287	1.231	0.877
H8	-0.287	1.231	-0.877
H9	-0.501	-1.277	0.877
H10	-0.501	-1.277	-0.877
H11	-2.849	-1.411	0.000
H12	-2.624	0.104	0.884
H13	-2.624	0.104	-0.884

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.2079	2.6704	3.5700	5.0051	1.0651	3.2079	3.2079	3.6141	3.6141	5.7451	5.3455	5.3455
C2	1.2079		1.4625	2.5125	3.8630	2.2731	2.0992	2.0992	2.7445	2.7445	4.6808	4.1824	4.1824
C3	2.6704	1.4625		1.5431	2.5527	3.7355	1.0988	1.0988	2.1621	2.1621	3.5065	2.8193	2.8193
C4	3.5700	2.5125	1.5431		1.5300	4.5656	2.1707	2.1707	1.0960	1.0960	2.1781	2.1821	2.1821
C5	5.0051	3.8630	2.5527	1.5300		6.0340	2.7760	2.7760	2.1672	2.1672	1.0943	1.0959	1.0959
H6	1.0651	2.2731	3.7355	4.5656	6.0340		4.2306	4.2306	4.5131	4.5131	6.7249	6.3854	6.3854
H7	3.2079	2.0992	1.0988	2.1707	2.7760	4.2306		1.7542	2.5171	3.0682	3.7826	2.5946	3.1360
H8	3.2079	2.0992	1.0988	2.1707	2.7760	4.2306	1.7542		3.0682	2.5171	3.7826	3.1360	2.5946
H9	3.6141	2.7445	2.1621	1.0960	2.1672	4.5131	2.5171	3.0682		1.7548	2.5098	2.5327	3.0852
H10	3.6141	2.7445	2.1621	1.0960	2.1672	4.5131	3.0682	2.5171	1.7548		2.5098	3.0852	2.5327
H11	5.7451	4.6808	3.5065	2.1781	1.0943	6.7249	3.7826	3.7826	2.5098	2.5098		1.7680	1.7680
H12	5.3455	4.1824	2.8193	2.1821	1.0959	6.3854	2.5946	3.1360	2.5327	3.0852	1.7680		1.7686
H13	5.3455	4.1824	2.8193	2.1821	1.0959	6.3854	3.1360	2.5946	3.0852	2.5327	1.7680	1.7686

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	179.314	C2	C1	H6	179.864
C2	C3	C4	113.402	C2	C3	H7	109.269
C2	C3	H8	109.269	C3	C4	C5	112.332
C3	C4	H9	108.842	C3	C4	H10	108.842
C4	C3	H7	109.348	C4	C3	H8	109.348
C4	C5	H11	111.100	C4	C5	H12	111.327
C4	C5	H13	111.327	C5	C4	H9	110.135
C5	C4	H10	110.135	H7	C3	H8	105.932
H9	C4	H10	106.363	H11	C5	H12	107.654
H11	C5	H13	107.654	H12	C5	H13	107.594

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	-0.460
2	C	0.304
3	C	-0.290
4	C	-0.176
5	C	-0.317
6	H	0.149
7	H	0.127
8	H	0.127
9	H	0.110
10	H	0.110
11	H	0.106
12	H	0.105
13	H	0.105

	x	y	z	Total
	-0.770	-0.068	0.000	0.773
CHELPG
AIM
ESP

	x	y	z
x	10.785	-0.025	0.000
y	-0.025	5.798	0.000
z	0.000	0.000	5.476

<r²>	166.945
(<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)