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	hartrees
Energy at 0K	-32.013406
Energy at 298.15K	-32.020903
HF Energy	-32.013406
Nuclear repulsion energy	83.759202

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3664	3291	65.02
2	A'	3281	2947	86.19
3	A'	3243	2913	66.53
4	A'	3241	2910	4.02
5	A'	3210	2883	52.82
6	A'	2395	2151	4.09
7	A'	1634	1467	3.86
8	A'	1619	1453	0.10
9	A'	1612	1448	2.75
10	A'	1557	1398	0.10
11	A'	1519	1364	2.27
12	A'	1411	1267	14.58
13	A'	1201	1079	0.98
14	A'	1117	1003	0.35
15	A'	1009	906	3.84
16	A'	938	842	3.53
17	A'	789	709	67.50
18	A'	544	489	8.24
19	A'	360	324	1.36
20	A'	159	143	0.38
21	A"	3304	2967	138.01
22	A"	3281	2947	16.44
23	A"	3265	2932	7.01
24	A"	1626	1460	6.20
25	A"	1435	1289	0.03
26	A"	1364	1225	0.00
27	A"	1202	1079	0.09
28	A"	921	827	0.70
29	A"	790	709	64.32
30	A"	779	700	4.49
31	A"	351	315	9.62
32	A"	256	230	0.02
33	A"	110	99	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	2.665	0.148	0.000
C2	1.469	0.409	0.000
C3	0.000	0.659	0.000
C4	-0.809	-0.656	0.000
C5	-2.325	-0.391	0.000
H6	3.703	-0.072	0.000
H7	-0.250	1.255	0.878
H8	-0.250	1.255	-0.878
H9	-0.532	-1.244	0.876
H10	-0.532	-1.244	-0.876
H11	-2.885	-1.327	0.000
H12	-2.625	0.179	0.883
H13	-2.625	0.179	-0.883

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.2241	2.7135	3.5656	5.0193	1.0609	3.2396	3.2396	3.5950	3.5950	5.7424	5.3635	5.3635
C2	1.2241		1.4901	2.5142	3.8775	2.2849	2.1079	2.1079	2.7387	2.7387	4.6869	4.1945	4.1945
C3	2.7135	1.4901		1.5443	2.5515	3.7742	1.0899	1.0899	2.1616	2.1616	3.5027	2.8112	2.8112
C4	3.5656	2.5142	1.5443		1.5397	4.5493	2.1760	2.1760	1.0906	1.0906	2.1818	2.1855	2.1855
C5	5.0193	3.8775	2.5515	1.5397		6.0366	2.7901	2.7901	2.1708	2.1708	1.0910	1.0926	1.0926
H6	1.0609	2.2849	3.7742	4.5493	6.0366		4.2613	4.2613	4.4803	4.4803	6.7061	6.3943	6.3943
H7	3.2396	2.1079	1.0899	2.1760	2.7901	4.2613		1.7554	2.5149	3.0659	3.7920	2.6074	3.1461
H8	3.2396	2.1079	1.0899	2.1760	2.7901	4.2613	1.7554		3.0659	2.5149	3.7920	3.1461	2.6074
H9	3.5950	2.7387	2.1616	1.0906	2.1708	4.4803	2.5149	3.0659		1.7517	2.5120	2.5312	3.0823
H10	3.5950	2.7387	2.1616	1.0906	2.1708	4.4803	3.0659	2.5149	1.7517		2.5120	3.0823	2.5312
H11	5.7424	4.6869	3.5027	2.1818	1.0910	6.7061	3.7920	3.7920	2.5120	2.5120		1.7651	1.7651
H12	5.3635	4.1945	2.8112	2.1855	1.0926	6.3943	2.6074	3.1461	2.5312	3.0823	1.7651		1.7659
H13	5.3635	4.1945	2.8112	2.1855	1.0926	6.3943	3.1461	2.6074	3.0823	2.5312	1.7651	1.7659

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	177.414	C2	C1	H6	179.678
C2	C3	C4	111.889	C2	C3	H7	108.573
C2	C3	H8	108.573	C3	C4	C5	111.653
C3	C4	H9	109.035	C3	C4	H10	109.035
C4	C3	H7	110.198	C4	C3	H8	110.198
C4	C5	H11	110.912	C4	C5	H12	111.113
C4	C5	H13	111.113	C5	C4	H9	110.067
C5	C4	H10	110.067	H7	C3	H8	107.276
H9	C4	H10	106.855	H11	C5	H12	107.868
H11	C5	H13	107.868	H12	C5	H13	107.818

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

using model chemistry: HF/CEP-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	-0.221
2	C	-0.670
3	C	0.260
4	C	-0.197
5	C	-0.277
6	H	0.367
7	H	0.106
8	H	0.106
9	H	0.100
10	H	0.100
11	H	0.150
12	H	0.088
13	H	0.088

	x	y	z	Total
	-0.912	-0.085	0.000	0.916
CHELPG
AIM
ESP

	x	y	z
x	10.550	-0.338	0.000
y	-0.338	5.774	0.000
z	0.000	0.000	5.266

<r²>	135.091
(<r²>)^1/2	11.623

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

using model chemistry: HF/CEP-31G*

States and conformations

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