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	hartrees
Energy at 0K	-195.327495
Energy at 298.15K	-195.334677
HF Energy	-195.327495
Nuclear repulsion energy	153.637990

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3467	3350	51.67
2	A'	3095	2990	44.30
3	A'	3040	2938	35.22
4	A'	3027	2925	31.73
5	A'	3014	2912	13.33
6	A'	2222	2148	5.90
7	A'	1525	1474	8.11
8	A'	1510	1459	1.05
9	A'	1492	1441	1.41
10	A'	1430	1382	3.43
11	A'	1396	1349	1.32
12	A'	1320	1275	5.26
13	A'	1117	1079	2.56
14	A'	1048	1013	0.51
15	A'	970	938	1.51
16	A'	881	851	3.60
17	A'	625	604	48.96
18	A'	503	486	4.58
19	A'	346	334	0.86
20	A'	159	153	0.30
21	A"	3092	2988	81.14
22	A"	3066	2963	1.40
23	A"	3036	2934	6.76
24	A"	1519	1468	9.34
25	A"	1341	1296	0.00
26	A"	1275	1232	0.11
27	A"	1136	1097	0.05
28	A"	882	852	0.87
29	A"	748	723	1.96
30	A"	616	595	51.19
31	A"	343	332	4.95
32	A"	243	235	0.05
33	A"	99	96	0.01

Atom	x (Å)	y (Å)	z (Å)
C1	2.638	0.275	0.000
C2	1.448	0.447	0.000
C3	0.000	0.634	0.000
C4	-0.790	-0.690	0.000
C5	-2.302	-0.466	0.000
H6	3.691	0.127	0.000
H7	-0.286	1.230	0.875
H8	-0.286	1.230	-0.875
H9	-0.496	-1.278	0.875
H10	-0.496	-1.278	-0.875
H11	-2.841	-1.417	0.000
H12	-2.625	0.094	0.883
H13	-2.625	0.094	-0.883

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.2020	2.6621	3.5607	4.9953	1.0637	3.1981	3.1981	3.6052	3.6052	5.7345	5.3393	5.3393
C2	1.2020		1.4602	2.5100	3.8599	2.2657	2.0946	2.0946	2.7422	2.7422	4.6770	4.1825	4.1825
C3	2.6621	1.4602		1.5415	2.5516	3.7258	1.0971	1.0971	2.1602	2.1602	3.5044	2.8215	2.8215
C4	3.5607	2.5100	1.5415		1.5289	4.5547	2.1695	2.1695	1.0946	1.0946	2.1767	2.1824	2.1824
C5	4.9953	3.8599	2.5516	1.5289		6.0226	2.7766	2.7766	2.1649	2.1649	1.0931	1.0946	1.0946
H6	1.0637	2.2657	3.7258	4.5547	6.0226		4.2192	4.2192	4.5023	4.5023	6.7125	6.3776	6.3776
H7	3.1981	2.0946	1.0971	2.1695	2.7766	4.2192		1.7508	2.5165	3.0657	3.7821	2.6000	3.1387
H8	3.1981	2.0946	1.0971	2.1695	2.7766	4.2192	1.7508		3.0657	2.5165	3.7821	3.1387	2.6000
H9	3.6052	2.7422	2.1602	1.0946	2.1649	4.5023	2.5165	3.0657		1.7509	2.5074	2.5329	3.0833
H10	3.6052	2.7422	2.1602	1.0946	2.1649	4.5023	3.0657	2.5165	1.7509		2.5074	3.0833	2.5329
H11	5.7345	4.6770	3.5044	2.1767	1.0931	6.7125	3.7821	3.7821	2.5074	2.5074		1.7639	1.7639
H12	5.3393	4.1825	2.8215	2.1824	1.0946	6.3776	2.6000	3.1387	2.5329	3.0833	1.7639		1.7655
H13	5.3393	4.1825	2.8215	2.1824	1.0946	6.3776	3.1387	2.6000	3.0833	2.5329	1.7639	1.7655

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	179.143	C2	C1	H6	179.783
C2	C3	C4	113.454	C2	C3	H7	109.163
C2	C3	H8	109.163	C3	C4	C5	112.409
C3	C4	H9	108.881	C3	C4	H10	108.881
C4	C3	H7	109.459	C4	C3	H8	109.459
C4	C5	H11	111.151	C4	C5	H12	111.512
C4	C5	H13	111.512	C5	C4	H9	110.121
C5	C4	H10	110.121	H7	C3	H8	105.863
H9	C4	H10	106.226	H11	C5	H12	107.474
H11	C5	H13	107.474	H12	C5	H13	107.506

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

using model chemistry: B3LYP/6-311G*

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	-0.283
2	C	0.102
3	C	-0.564
4	C	-0.387
5	C	-0.624
6	H	0.243
7	H	0.231
8	H	0.231
9	H	0.213
10	H	0.213
11	H	0.214
12	H	0.206
13	H	0.206

	x	y	z	Total
	-0.765	-0.072	0.000	0.769
CHELPG
AIM
ESP

	x	y	z
x	11.233	0.012	0.000
y	0.012	6.389	0.000
z	0.000	0.000	5.924

<r²>	166.998
(<r²>)^1/2	12.923

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

using model chemistry: B3LYP/6-311G*

States and conformations

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