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	hartrees
Energy at 0K	-193.988280
Energy at 298.15K	-193.995695
HF Energy	-193.988280
Nuclear repulsion energy	153.656236

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3512	3383	61.50
2	A'	3146	3031	24.18
3	A'	3087	2974	18.19
4	A'	3063	2951	19.78
5	A'	3055	2943	7.58
6	A'	2259	2176	3.08
7	A'	1566	1508	9.25
8	A'	1550	1493	3.86
9	A'	1528	1472	2.94
10	A'	1460	1407	9.18
11	A'	1400	1348	1.64
12	A'	1347	1297	1.61
13	A'	1139	1097	9.23
14	A'	1058	1019	0.23
15	A'	976	941	2.31
16	A'	896	863	4.07
17	A'	745	718	50.73
18	A'	529	510	10.62
19	A'	356	343	1.02
20	A'	165	159	0.73
21	A"	3149	3033	41.43
22	A"	3121	3006	0.25
23	A"	3091	2978	3.43
24	A"	1564	1506	11.72
25	A"	1370	1320	0.18
26	A"	1310	1262	0.07
27	A"	1164	1121	1.05
28	A"	906	873	0.74
29	A"	765	737	7.11
30	A"	739	712	52.77
31	A"	375	361	10.43
32	A"	242	234	0.03
33	A"	101	97	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	2.634	0.234	0.000
C2	1.444	0.430	0.000
C3	0.000	0.644	0.000
C4	-0.788	-0.686	0.000
C5	-2.301	-0.435	0.000
H6	3.682	0.059	0.000
H7	-0.285	1.231	0.885
H8	-0.285	1.231	-0.885
H9	-0.499	-1.266	0.884
H10	-0.499	-1.266	-0.884
H11	-2.853	-1.381	0.000
H12	-2.599	0.135	0.888
H13	-2.599	0.135	-0.888

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.2065	2.6661	3.5434	4.9802	1.0622	3.2091	3.2091	3.5845	3.5845	5.7198	5.3091	5.3091
C2	1.2065		1.4596	2.4952	3.8434	2.2688	2.1006	2.1006	2.7266	2.7266	4.6629	4.1499	4.1499
C3	2.6661	1.4596		1.5458	2.5414	3.7283	1.0996	1.0996	2.1634	2.1634	3.4986	2.7935	2.7935
C4	3.5434	2.4952	1.5458		1.5338	4.5316	2.1708	2.1708	1.0962	1.0962	2.1789	2.1780	2.1780
C5	4.9802	3.8434	2.5414	1.5338		6.0034	2.7614	2.7614	2.1724	2.1724	1.0952	1.0967	1.0967
H6	1.0622	2.2688	3.7283	4.5316	6.0034		4.2298	4.2298	4.4745	4.4745	6.6919	6.3442	6.3442
H7	3.2091	2.1006	1.0996	2.1708	2.7614	4.2298		1.7701	2.5068	3.0681	3.7688	2.5611	3.1151
H8	3.2091	2.1006	1.0996	2.1708	2.7614	4.2298	1.7701		3.0681	2.5068	3.7688	3.1151	2.5611
H9	3.5845	2.7266	2.1634	1.0962	2.1724	4.4745	2.5068	3.0681		1.7680	2.5170	2.5246	3.0846
H10	3.5845	2.7266	2.1634	1.0962	2.1724	4.4745	3.0681	2.5068	1.7680		2.5170	3.0846	2.5246
H11	5.7198	4.6629	3.4986	2.1789	1.0952	6.6919	3.7688	3.7688	2.5170	2.5170		1.7753	1.7753
H12	5.3091	4.1499	2.7935	2.1780	1.0967	6.3442	2.5611	3.1151	2.5246	3.0846	1.7753		1.7766
H13	5.3091	4.1499	2.7935	2.1780	1.0967	6.3442	3.1151	2.5611	3.0846	2.5246	1.7753	1.7766

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	179.044	C2	C1	H6	179.942
C2	C3	C4	112.213	C2	C3	H7	109.527
C2	C3	H8	109.527	C3	C4	C5	111.225
C3	C4	H9	108.740	C3	C4	H10	108.740
C4	C3	H7	109.121	C4	C3	H8	109.121
C4	C5	H11	110.851	C4	C5	H12	110.686
C4	C5	H13	110.686	C5	C4	H9	110.271
C5	C4	H10	110.271	H7	C3	H8	107.202
H9	C4	H10	107.495	H11	C5	H12	108.170
H11	C5	H13	108.170	H12	C5	H13	108.178

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

using model chemistry: HSEh1PBE/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	-0.398
2	C	0.119
3	C	-0.556
4	C	-0.421
5	C	-0.629
6	H	0.273
7	H	0.253
8	H	0.253
9	H	0.231
10	H	0.231
11	H	0.218
12	H	0.213
13	H	0.213

	x	y	z	Total
	-0.810	-0.084	0.000	0.815
CHELPG
AIM
ESP

	x	y	z
x	10.057	-0.152	0.000
y	-0.152	5.211	0.000
z	0.000	0.000	4.932

<r²>	165.674
(<r²>)^1/2	12.871

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

using model chemistry: HSEh1PBE/3-21G

States and conformations

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