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	hartrees
Energy at 0K	-32.956418
Energy at 298.15K	-32.963900
HF Energy	-32.956418
Nuclear repulsion energy	83.263980

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3452	3364	56.48
2	A'	3071	2992	60.75
3	A'	3000	2924	40.56
4	A'	2983	2907	49.72
5	A'	2977	2902	19.90
6	A'	2162	2106	6.45
7	A'	1532	1493	9.94
8	A'	1517	1479	1.77
9	A'	1507	1469	1.49
10	A'	1432	1396	5.10
11	A'	1385	1350	1.78
12	A'	1320	1286	3.97
13	A'	1119	1091	4.33
14	A'	1053	1026	0.17
15	A'	957	932	4.36
16	A'	881	859	0.25
17	A'	788	768	83.18
18	A'	533	520	18.13
19	A'	351	342	1.27
20	A'	171	167	0.40
21	A"	3071	2993	112.26
22	A"	3042	2964	1.44
23	A"	3016	2939	6.31
24	A"	1522	1483	9.27
25	A"	1323	1289	0.02
26	A"	1266	1234	0.27
27	A"	1147	1118	0.74
28	A"	891	868	0.07
29	A"	785	765	90.25
30	A"	755	736	0.12
31	A"	423	412	15.66
32	A"	229	223	0.01
33	A"	99	96	0.01

Atom	x (Å)	y (Å)	z (Å)
C1	2.680	0.268	0.000
C2	1.469	0.439	0.000
C3	0.000	0.637	0.000
C4	-0.806	-0.699	0.000
C5	-2.335	-0.451	0.000
H6	3.735	0.119	0.000
H7	-0.286	1.233	0.881
H8	-0.286	1.233	-0.881
H9	-0.519	-1.290	0.882
H10	-0.519	-1.290	-0.882
H11	-2.885	-1.401	0.000
H12	-2.647	0.117	0.888
H13	-2.647	0.117	-0.888

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.2233	2.7056	3.6179	5.0664	1.0652	3.2415	3.2415	3.6661	3.6661	5.8108	5.4027	5.4027
C2	1.2233		1.4823	2.5437	3.9065	2.2885	2.1181	2.1181	2.7783	2.7783	4.7274	4.2228	4.2228
C3	2.7056	1.4823		1.5599	2.5757	3.7708	1.1013	1.1013	2.1812	2.1812	3.5325	2.8396	2.8396
C4	3.6179	2.5437	1.5599		1.5487	4.6140	2.1856	2.1856	1.0994	1.0994	2.1949	2.2007	2.2007
C5	5.0664	3.9065	2.5757	1.5487		6.0965	2.7942	2.7942	2.1856	2.1856	1.0981	1.0997	1.0997
H6	1.0652	2.2885	3.7708	4.6140	6.0965		4.2646	4.2646	4.5672	4.5672	6.7928	6.4432	6.4432
H7	3.2415	2.1181	1.1013	2.1856	2.7942	4.2646		1.7613	2.5333	3.0859	3.8038	2.6108	3.1536
H8	3.2415	2.1181	1.1013	2.1856	2.7942	4.2646	1.7613		3.0859	2.5333	3.8038	3.1536	2.6108
H9	3.6661	2.7783	2.1812	1.0994	2.1856	4.5672	2.5333	3.0859		1.7632	2.5278	2.5507	3.1046
H10	3.6661	2.7783	2.1812	1.0994	2.1856	4.5672	3.0859	2.5333	1.7632		2.5278	3.1046	2.5507
H11	5.8108	4.7274	3.5325	2.1949	1.0981	6.7928	3.8038	3.8038	2.5278	2.5278		1.7751	1.7751
H12	5.4027	4.2228	2.8396	2.2007	1.0997	6.4432	2.6108	3.1536	2.5507	3.1046	1.7751		1.7764
H13	5.4027	4.2228	2.8396	2.2007	1.0997	6.4432	3.1536	2.6108	3.1046	2.5507	1.7751	1.7764

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	179.620	C2	C1	H6	179.998
C2	C3	C4	113.447	C2	C3	H7	109.254
C2	C3	H8	109.254	C3	C4	C5	111.903
C3	C4	H9	108.988	C3	C4	H10	108.988
C4	C3	H7	109.217	C4	C3	H8	109.217
C4	C5	H11	110.904	C4	C5	H12	111.268
C4	C5	H13	111.268	C5	C4	H9	110.092
C5	C4	H10	110.092	H7	C3	H8	106.195
H9	C4	H10	106.626	H11	C5	H12	107.746
H11	C5	H13	107.746	H12	C5	H13	107.744

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

using model chemistry: B3LYP/CEP-121G

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	-1.969
2	C	1.518
3	C	-0.200
4	C	-0.228
5	C	-0.460
6	H	0.307
7	H	0.157
8	H	0.157
9	H	0.141
10	H	0.141
11	H	0.153
12	H	0.142
13	H	0.142

	x	y	z
x	11.534	-0.043	0.000
y	-0.043	6.495	0.000
z	0.000	0.000	6.101

<r²>	137.091
(<r²>)^1/2	11.709

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

using model chemistry: B3LYP/CEP-121G

States and conformations

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