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	hartrees
Energy at 0K	-195.339472
Energy at 298.15K	-195.346720
HF Energy	-195.339472
Nuclear repulsion energy	153.642412

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3478	3363	64.87
2	A'	3092	2990	37.91
3	A'	3036	2935	31.86
4	A'	3022	2922	27.28
5	A'	3009	2909	12.14
6	A'	2222	2148	6.60
7	A'	1511	1461	6.88
8	A'	1496	1447	0.99
9	A'	1477	1428	1.62
10	A'	1417	1370	2.74
11	A'	1386	1340	1.31
12	A'	1310	1267	5.66
13	A'	1111	1074	2.20
14	A'	1045	1011	0.53
15	A'	969	937	1.35
16	A'	878	849	3.52
17	A'	672	650	43.92
18	A'	505	488	6.79
19	A'	346	334	1.05
20	A'	160	155	0.36
21	A"	3088	2986	69.81
22	A"	3063	2961	1.55
23	A"	3033	2932	5.48
24	A"	1502	1452	8.15
25	A"	1328	1283	0.00
26	A"	1263	1221	0.06
27	A"	1127	1089	0.04
28	A"	877	848	0.81
29	A"	748	723	2.04
30	A"	664	642	46.71
31	A"	350	338	6.77
32	A"	241	233	0.05
33	A"	98	95	0.01

Atom	x (Å)	y (Å)	z (Å)
C1	2.638	0.277	0.000
C2	1.448	0.447	0.000
C3	0.000	0.634	0.000
C4	-0.790	-0.691	0.000
C5	-2.303	-0.467	0.000
H6	3.690	0.130	0.000
H7	-0.285	1.228	0.877
H8	-0.285	1.228	-0.877
H9	-0.496	-1.277	0.876
H10	-0.496	-1.277	-0.876
H11	-2.841	-1.419	0.000
H12	-2.622	0.094	0.884
H13	-2.622	0.094	-0.884

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.2018	2.6617	3.5615	4.9963	1.0621	3.1962	3.1962	3.6060	3.6060	5.7346	5.3368	5.3368
C2	1.2018		1.4600	2.5108	3.8609	2.2639	2.0932	2.0932	2.7425	2.7425	4.6770	4.1801	4.1801
C3	2.6617	1.4600		1.5423	2.5525	3.7238	1.0968	1.0968	2.1597	2.1597	3.5043	2.8192	2.8192
C4	3.5615	2.5108	1.5423		1.5297	4.5540	2.1694	2.1694	1.0942	1.0942	2.1760	2.1808	2.1808
C5	4.9963	3.8609	2.5525	1.5297		6.0222	2.7773	2.7773	2.1653	2.1653	1.0929	1.0945	1.0945
H6	1.0621	2.2639	3.7238	4.5540	6.0222		4.2157	4.2157	4.5019	4.5019	6.7113	6.3735	6.3735
H7	3.1962	2.0932	1.0968	2.1694	2.7773	4.2157		1.7532	2.5138	3.0646	3.7819	2.5976	3.1378
H8	3.1962	2.0932	1.0968	2.1694	2.7773	4.2157	1.7532		3.0646	2.5138	3.7819	3.1378	2.5976
H9	3.6060	2.7425	2.1597	1.0942	2.1653	4.5019	2.5138	3.0646		1.7527	2.5069	2.5301	3.0820
H10	3.6060	2.7425	2.1597	1.0942	2.1653	4.5019	3.0646	2.5138	1.7527		2.5069	3.0820	2.5301
H11	5.7346	4.6770	3.5043	2.1760	1.0929	6.7113	3.7819	3.7819	2.5069	2.5069		1.7656	1.7656
H12	5.3368	4.1801	2.8192	2.1808	1.0945	6.3735	2.5976	3.1378	2.5301	3.0820	1.7656		1.7671
H13	5.3368	4.1801	2.8192	2.1808	1.0945	6.3735	3.1378	2.5976	3.0820	2.5301	1.7656	1.7671

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	179.172	C2	C1	H6	179.794
C2	C3	C4	113.476	C2	C3	H7	109.083
C2	C3	H8	109.083	C3	C4	C5	112.378
C3	C4	H9	108.808	C3	C4	H10	108.808
C4	C3	H7	109.412	C4	C3	H8	109.412
C4	C5	H11	111.043	C4	C5	H12	111.332
C4	C5	H13	111.332	C5	C4	H9	110.114
C5	C4	H10	110.114	H7	C3	H8	106.111
H9	C4	H10	106.428	H11	C5	H12	107.643
H11	C5	H13	107.643	H12	C5	H13	107.665

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	-0.150
2	C	-0.041
3	C	-0.225
4	C	-0.226
5	C	-0.294
6	H	0.110
7	H	0.133
8	H	0.133
9	H	0.120
10	H	0.120
11	H	0.113
12	H	0.104
13	H	0.104

	x	y	z	Total
	-0.817	-0.071	0.000	0.820
CHELPG
AIM
ESP

	x	y	z
x	11.416	0.037	0.000
y	0.037	6.480	0.000
z	0.000	0.000	6.003

<r²>	166.969
(<r²>)^1/2	12.922

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)