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	hartrees
Energy at 0K	-193.941161
Energy at 298.15K	-193.948359
HF Energy	-193.941161
Nuclear repulsion energy	152.501569

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3424	3393	55.79
2	A'	3058	3030	26.20
3	A'	3000	2973	19.20
4	A'	2978	2951	20.35
5	A'	2963	2936	10.61
6	A'	2177	2157	3.91
7	A'	1522	1509	7.75
8	A'	1505	1492	3.07
9	A'	1483	1469	2.27
10	A'	1412	1399	6.68
11	A'	1348	1336	1.55
12	A'	1299	1287	2.14
13	A'	1097	1087	8.55
14	A'	1020	1011	0.34
15	A'	945	937	1.88
16	A'	864	856	4.46
17	A'	668	662	49.13
18	A'	505	501	7.49
19	A'	341	338	0.81
20	A'	156	155	0.58
21	A"	3061	3033	45.74
22	A"	3032	3005	0.03
23	A"	2996	2969	4.77
24	A"	1519	1506	10.51
25	A"	1327	1315	0.17
26	A"	1267	1256	0.08
27	A"	1125	1114	1.00
28	A"	876	868	0.93
29	A"	743	736	5.23
30	A"	662	656	52.59
31	A"	350	347	7.41
32	A"	237	234	0.02
33	A"	99	98	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	2.655	0.243	0.000
C2	1.452	0.438	0.000
C3	0.000	0.647	0.000
C4	-0.793	-0.694	0.000
C5	-2.317	-0.444	0.000
H6	3.711	0.072	0.000
H7	-0.291	1.238	0.892
H8	-0.291	1.238	-0.892
H9	-0.500	-1.278	0.891
H10	-0.500	-1.278	-0.891
H11	-2.871	-1.399	0.000
H12	-2.618	0.130	0.895
H13	-2.618	0.130	-0.895

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.2181	2.6851	3.5727	5.0188	1.0701	3.2343	3.2343	3.6141	3.6141	5.7639	5.3495	5.3495
C2	1.2181		1.4671	2.5144	3.8709	2.2881	2.1152	2.1152	2.7478	2.7478	4.6968	4.1791	4.1791
C3	2.6851	1.4671		1.5582	2.5611	3.7551	1.1088	1.1088	2.1796	2.1796	3.5253	2.8151	2.8151
C4	3.5727	2.5144	1.5582		1.5442	4.5684	2.1866	2.1866	1.1049	1.1049	2.1938	2.1935	2.1935
C5	5.0188	3.8709	2.5611	1.5442		6.0497	2.7804	2.7804	2.1884	2.1884	1.1038	1.1053	1.1053
H6	1.0701	2.2881	3.7551	4.5684	6.0497		4.2626	4.2626	4.5109	4.5109	6.7435	6.3923	6.3923
H7	3.2343	2.1152	1.1088	2.1866	2.7804	4.2626		1.7838	2.5247	3.0909	3.7955	2.5779	3.1368
H8	3.2343	2.1152	1.1088	2.1866	2.7804	4.2626	1.7838		3.0909	2.5247	3.7955	3.1368	2.5779
H9	3.6141	2.7478	2.1796	1.1049	2.1884	4.5109	2.5247	3.0909		1.7826	2.5350	2.5429	3.1078
H10	3.6141	2.7478	2.1796	1.1049	2.1884	4.5109	3.0909	2.5247	1.7826		2.5350	3.1078	2.5429
H11	5.7639	4.6968	3.5253	2.1938	1.1038	6.7435	3.7955	3.7955	2.5350	2.5350		1.7896	1.7896
H12	5.3495	4.1791	2.8151	2.1935	1.1053	6.3923	2.5779	3.1368	2.5429	3.1078	1.7896		1.7907
H13	5.3495	4.1791	2.8151	2.1935	1.1053	6.3923	3.1368	2.5779	3.1078	2.5429	1.7896	1.7907

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	179.008	C2	C1	H6	179.962
C2	C3	C4	112.392	C2	C3	H7	109.616
C2	C3	H8	109.616	C3	C4	C5	111.286
C3	C4	H9	108.661	C3	C4	H10	108.661
C4	C3	H7	108.981	C4	C3	H8	108.981
C4	C5	H11	110.785	C4	C5	H12	110.671
C4	C5	H13	110.671	C5	C4	H9	110.294
C5	C4	H10	110.294	H7	C3	H8	107.109
H9	C4	H10	107.543	H11	C5	H12	108.210
H11	C5	H13	108.210	H12	C5	H13	108.197

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

using model chemistry: PBEPBE/3-21G

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	-0.373
2	C	0.154
3	C	-0.558
4	C	-0.395
5	C	-0.600
6	H	0.239
7	H	0.240
8	H	0.240
9	H	0.219
10	H	0.219
11	H	0.207
12	H	0.203
13	H	0.203

	x	y	z	Total
	-0.838	-0.089	0.000	0.843
CHELPG
AIM
ESP

	x	y	z
x	10.506	-0.106	0.000
y	-0.106	5.348	0.000
z	0.000	0.000	5.037

<r²>	167.916
(<r²>)^1/2	12.958

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

using model chemistry: PBEPBE/3-21G

States and conformations

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