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	hartrees
Energy at 0K	-195.359398
Energy at 298.15K	-195.366666
HF Energy	-195.359398
Nuclear repulsion energy	153.945973

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3473	3357	67.35
2	A'	3091	2988	34.54
3	A'	3037	2935	30.34
4	A'	3023	2922	24.77
5	A'	3011	2910	10.61
6	A'	2220	2146	9.47
7	A'	1511	1461	6.49
8	A'	1496	1446	0.85
9	A'	1477	1428	1.66
10	A'	1418	1371	2.17
11	A'	1386	1339	1.04
12	A'	1313	1269	6.22
13	A'	1112	1075	1.65
14	A'	1044	1009	0.64
15	A'	967	934	1.17
16	A'	878	849	3.10
17	A'	671	648	44.49
18	A'	508	491	7.54
19	A'	347	335	1.13
20	A'	162	156	0.37
21	A"	3088	2984	61.37
22	A"	3062	2960	1.23
23	A"	3033	2932	3.88
24	A"	1502	1452	7.08
25	A"	1328	1284	0.02
26	A"	1264	1222	0.03
27	A"	1128	1091	0.00
28	A"	878	849	0.71
29	A"	748	723	2.10
30	A"	662	640	46.92
31	A"	355	343	7.30
32	A"	242	234	0.02
33	A"	99	96	0.02

Atom	x (Å)	y (Å)	z (Å)
C1	2.634	0.274	0.000
C2	1.446	0.444	0.000
C3	0.000	0.631	0.000
C4	-0.789	-0.689	0.000
C5	-2.299	-0.463	0.000
H6	3.684	0.128	0.000
H7	-0.283	1.225	0.875
H8	-0.283	1.225	-0.875
H9	-0.498	-1.275	0.874
H10	-0.498	-1.275	-0.874
H11	-2.838	-1.411	0.000
H12	-2.616	0.099	0.881
H13	-2.616	0.099	-0.881

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.1998	2.6577	3.5561	4.9873	1.0608	3.1897	3.1897	3.6014	3.6014	5.7249	5.3260	5.3260
C2	1.1998		1.4580	2.5063	3.8531	2.2606	2.0889	2.0889	2.7380	2.7380	4.6679	4.1708	4.1708
C3	2.6577	1.4580		1.5385	2.5459	3.7185	1.0943	1.0943	2.1550	2.1550	3.4959	2.8114	2.8114
C4	3.5561	2.5063	1.5385		1.5265	4.5476	2.1646	2.1646	1.0917	1.0917	2.1715	2.1758	2.1758
C5	4.9873	3.8531	2.5459	1.5265		6.0123	2.7707	2.7707	2.1605	2.1605	1.0904	1.0920	1.0920
H6	1.0608	2.2606	3.7185	4.5476	6.0123		4.2080	4.2080	4.4967	4.4967	6.7008	6.3617	6.3617
H7	3.1897	2.0889	1.0943	2.1646	2.7707	4.2080		1.7494	2.5085	3.0580	3.7732	2.5907	3.1298
H8	3.1897	2.0889	1.0943	2.1646	2.7707	4.2080	1.7494		3.0580	2.5085	3.7732	3.1298	2.5907
H9	3.6014	2.7380	2.1550	1.0917	2.1605	4.4967	2.5085	3.0580		1.7485	2.5015	2.5243	3.0748
H10	3.6014	2.7380	2.1550	1.0917	2.1605	4.4967	3.0580	2.5085	1.7485		2.5015	3.0748	2.5243
H11	5.7249	4.6679	3.4959	2.1715	1.0904	6.7008	3.7732	3.7732	2.5015	2.5015		1.7618	1.7618
H12	5.3260	4.1708	2.8114	2.1758	1.0920	6.3617	2.5907	3.1298	2.5243	3.0748	1.7618		1.7629
H13	5.3260	4.1708	2.8114	2.1758	1.0920	6.3617	3.1298	2.5907	3.0748	2.5243	1.7618	1.7629

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	179.238	C2	C1	H6	179.822
C2	C3	C4	113.499	C2	C3	H7	109.024
C2	C3	H8	109.024	C3	C4	C5	112.327
C3	C4	H9	108.849	C3	C4	H10	108.849
C4	C3	H7	109.447	C4	C3	H8	109.447
C4	C5	H11	111.058	C4	C5	H12	111.313
C4	C5	H13	111.313	C5	C4	H9	110.104
C5	C4	H10	110.104	H7	C3	H8	106.136
H9	C4	H10	106.420	H11	C5	H12	107.663
H11	C5	H13	107.663	H12	C5	H13	107.650

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

using model chemistry: B3LYP/cc-pVTZ

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	-0.224
2	C	-0.002
3	C	-0.152
4	C	-0.140
5	C	-0.306
6	H	0.139
7	H	0.102
8	H	0.102
9	H	0.097
10	H	0.097
11	H	0.103
12	H	0.091
13	H	0.091

	x	y	z	Total
	-0.865	-0.083	0.000	0.869
CHELPG
AIM
ESP

	x	y	z
x	11.945	0.105	0.000
y	0.105	7.093	0.000
z	0.000	0.000	6.585

<r²>	166.504
(<r²>)^1/2	12.904

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

using model chemistry: B3LYP/cc-pVTZ

States and conformations

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