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	hartrees
Energy at 0K	-195.147442
Energy at 298.15K	-195.154423
HF Energy	-195.147442
Nuclear repulsion energy

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3442	3375	45.25
2	A'	3067	3006	41.75
3	A'	3000	2941	34.90
4	A'	2987	2928	32.40
5	A'	2962	2904	21.61
6	A'	2185	2142	5.48
7	A'	1510	1480	3.54
8	A'	1494	1465	0.49
9	A'	1475	1446	0.95
10	A'	1411	1384	1.05
11	A'	1372	1346	1.48
12	A'	1296	1270	11.40
13	A'	1098	1076	2.59
14	A'	1033	1013	0.45
15	A'	962	943	1.28
16	A'	868	851	3.11
17	A'	562	551	49.34
18	A'	488	478	0.52
19	A'	341	334	0.17
20	A'	152	149	0.09
21	A"	3063	3002	75.24
22	A"	3035	2976	4.12
23	A"	2992	2934	11.14
24	A"	1502	1473	6.42
25	A"	1315	1289	0.01
26	A"	1252	1228	0.11
27	A"	1117	1095	0.18
28	A"	869	852	0.80
29	A"	740	726	2.20
30	A"	546	536	50.59
31	A"	330	324	0.85
32	A"	238	233	0.01
33	A"	94	92	0.02

Atom	x (Å)	y (Å)	z (Å)
C1	2.649	0.243	0.000
C2	1.450	0.443	0.000
C3	0.000	0.643	0.000
C4	-0.794	-0.685	0.000
C5	-2.309	-0.451	0.000
H6	3.707	0.080	0.000
H7	-0.292	1.240	0.881
H8	-0.292	1.240	-0.881
H9	-0.499	-1.274	0.882
H10	-0.499	-1.274	-0.882
H11	-2.856	-1.405	0.000
H12	-2.623	0.117	0.889
H13	-2.623	0.117	-0.889

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.2161	2.6792	3.5661	5.0064	1.0701	3.2279	3.2279	3.6042	3.6042	5.7467	5.3486	5.3486
C2	1.2161		1.4634	2.5114	3.8634	2.2861	2.1081	2.1081	2.7429	2.7429	4.6856	4.1817	4.1817
C3	2.6792	1.4634		1.5472	2.5548	3.7493	1.1040	1.1040	2.1681	2.1681	3.5142	2.8193	2.8193
C4	3.5661	2.5114	1.5472		1.5328	4.5651	2.1763	2.1763	1.1008	1.1008	2.1841	2.1866	2.1866
C5	5.0064	3.8634	2.5548	1.5328		6.0389	2.7760	2.7760	2.1750	2.1750	1.0995	1.1010	1.1010
H6	1.0701	2.2861	3.7493	4.5651	6.0389		4.2557	4.2557	4.5052	4.5052	6.7286	6.3924	6.3924
H7	3.2279	2.1081	1.1040	2.1763	2.7760	4.2557		1.7626	2.5228	3.0779	3.7881	2.5882	3.1355
H8	3.2279	2.1081	1.1040	2.1763	2.7760	4.2557	1.7626		3.0779	2.5228	3.7881	3.1355	2.5882
H9	3.6042	2.7429	2.1681	1.1008	2.1750	4.5052	2.5228	3.0779		1.7641	2.5202	2.5396	3.0960
H10	3.6042	2.7429	2.1681	1.1008	2.1750	4.5052	3.0779	2.5228	1.7641		2.5202	3.0960	2.5396
H11	5.7467	4.6856	3.5142	2.1841	1.0995	6.7286	3.7881	3.7881	2.5202	2.5202		1.7779	1.7779
H12	5.3486	4.1817	2.8193	2.1866	1.1010	6.3924	2.5882	3.1355	2.5396	3.0960	1.7779		1.7775
H13	5.3486	4.1817	2.8193	2.1866	1.1010	6.3924	3.1355	2.5882	3.0960	2.5396	1.7779	1.7775

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	176.352	C2	C1	H6	178.814
C2	C3	C4	113.107	C2	C3	H7	109.389
C2	C3	H8	109.389	C3	C4	C5	112.226
C3	C4	H9	108.812	C3	C4	H10	108.812
C4	C3	H7	109.385	C4	C3	H8	109.385
C4	C5	H11	111.184	C4	C5	H12	111.125
C4	C5	H13	111.125	C5	C4	H9	110.278
C5	C4	H10	110.278	H7	C3	H8	105.935
H9	C4	H10	106.238	H11	C5	H12	107.738
H11	C5	H13	107.738	H12	C5	H13	107.766

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

using model chemistry: B97D3/6-31G*

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	-0.505
2	C	0.346
3	C	-0.411
4	C	-0.262
5	C	-0.456
6	H	0.184
7	H	0.171
8	H	0.171
9	H	0.155
10	H	0.155
11	H	0.155
12	H	0.149
13	H	0.149

	x	y	z	Total
	-0.778	-0.075	0.000	0.782
CHELPG
AIM
ESP

	x	y	z
x	11.017	-0.085	0.000
y	-0.085	5.855	0.000
z	0.000	0.000	5.500

<r²>	167.124
(<r²>)^1/2	12.928

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

using model chemistry: B97D3/6-31G*

States and conformations

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