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	hartrees
Energy at 0K	-195.169745
Energy at 298.15K	-195.176817
HF Energy	-195.169745
Nuclear repulsion energy	151.982353

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3406	3411	61.54
2	A'	3020	3025	35.10
3	A'	2957	2962	29.01
4	A'	2947	2951	30.06
5	A'	2923	2928	18.26
6	A'	2155	2158	6.30
7	A'	1443	1445	2.74
8	A'	1426	1428	0.44
9	A'	1406	1408	1.09
10	A'	1362	1364	0.20
11	A'	1331	1333	1.49
12	A'	1260	1262	14.60
13	A'	1071	1073	1.05
14	A'	1017	1018	0.66
15	A'	947	949	1.09
16	A'	852	853	2.73
17	A'	610	611	36.75
18	A'	485	486	3.34
19	A'	336	337	0.61
20	A'	156	156	0.19
21	A"	3014	3019	64.19
22	A"	2987	2992	4.85
23	A"	2948	2953	7.88
24	A"	1431	1433	5.14
25	A"	1278	1280	0.00
26	A"	1214	1216	0.02
27	A"	1083	1085	0.05
28	A"	848	850	0.80
29	A"	733	735	1.92
30	A"	598	599	37.19
31	A"	336	336	3.49
32	A"	246	246	0.03
33	A"	100	100	0.01

Atom	x (Å)	y (Å)	z (Å)
C1	2.669	0.279	0.000
C2	1.458	0.449	0.000
C3	0.000	0.636	0.000
C4	-0.800	-0.697	0.000
C5	-2.323	-0.467	0.000
H6	3.737	0.132	0.000
H7	-0.291	1.241	0.888
H8	-0.291	1.241	-0.888
H9	-0.503	-1.293	0.889
H10	-0.503	-1.293	-0.889
H11	-2.873	-1.430	0.000
H12	-2.647	0.104	0.895
H13	-2.647	0.104	-0.895

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.2230	2.6927	3.6041	5.0476	1.0776	3.2366	3.2366	3.6500	3.6500	5.7997	5.3939	5.3939
C2	1.2230		1.4698	2.5327	3.8906	2.3006	2.1152	2.1152	2.7696	2.7696	4.7213	4.2158	4.2158
C3	2.6927	1.4698		1.5550	2.5719	3.7703	1.1133	1.1133	2.1827	2.1827	3.5389	2.8446	2.8446
C4	3.6041	2.5327	1.5550		1.5400	4.6122	2.1921	2.1921	1.1106	1.1106	2.1986	2.2034	2.2034
C5	5.0476	3.8906	2.5719	1.5400		6.0893	2.7995	2.7995	2.1875	2.1875	1.1088	1.1106	1.1106
H6	1.0776	2.3006	3.7703	4.6122	6.0893		4.2707	4.2707	4.5601	4.5601	6.7919	6.4463	6.4463
H7	3.2366	2.1152	1.1133	2.1921	2.7995	4.2707		1.7760	2.5432	3.1023	3.8199	2.6161	3.1660
H8	3.2366	2.1152	1.1133	2.1921	2.7995	4.2707	1.7760		3.1023	2.5432	3.8199	3.1660	2.6161
H9	3.6500	2.7696	2.1827	1.1106	2.1875	4.5601	2.5432	3.1023		1.7775	2.5351	2.5596	3.1199
H10	3.6500	2.7696	2.1827	1.1106	2.1875	4.5601	3.1023	2.5432	1.7775		2.5351	3.1199	2.5596
H11	5.7997	4.7213	3.5389	2.1986	1.1088	6.7919	3.8199	3.8199	2.5351	2.5351		1.7909	1.7909
H12	5.3939	4.2158	2.8446	2.2034	1.1106	6.4463	2.6161	3.1660	2.5596	3.1199	1.7909		1.7903
H13	5.3939	4.2158	2.8446	2.2034	1.1106	6.4463	3.1660	2.6161	3.1199	2.5596	1.7909	1.7903

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	179.288	C2	C1	H6	179.819
C2	C3	C4	113.687	C2	C3	H7	109.165
C2	C3	H8	109.165	C3	C4	C5	112.400
C3	C4	H9	108.793	C3	C4	H10	108.793
C4	C3	H7	109.361	C4	C3	H8	109.361
C4	C5	H11	111.161	C4	C5	H12	111.431
C4	C5	H13	111.431	C5	C4	H9	110.178
C5	C4	H10	110.178	H7	C3	H8	105.804
H9	C4	H10	106.297	H11	C5	H12	107.598
H11	C5	H13	107.598	H12	C5	H13	107.419

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

using model chemistry: BLYP/cc-pVDZ

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	-0.457
2	C	0.389
3	C	0.031
4	C	-0.009
5	C	0.027
6	H	-0.060
7	H	0.026
8	H	0.026
9	H	0.005
10	H	0.005
11	H	0.004
12	H	0.007
13	H	0.007

	x	y	z	Total
	-0.838	-0.062	0.000	0.840
CHELPG
AIM
ESP

	x	y	z
x	11.860	0.054	0.000
y	0.054	6.428	0.000
z	0.000	0.000	5.967

<r²>	169.971
(<r²>)^1/2	13.037

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

using model chemistry: BLYP/cc-pVDZ

States and conformations

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