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	hartrees
Energy at 0K	-195.285781
Energy at 298.15K	-195.293062
HF Energy	-195.285781
Nuclear repulsion energy	154.337948

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3476	3325	67.39
2	A'	3130	2995	30.60
3	A'	3061	2928	28.47
4	A'	3045	2913	27.40
5	A'	3043	2911	7.52
6	A'	2246	2149	12.36
7	A'	1509	1443	8.17
8	A'	1495	1430	1.10
9	A'	1474	1410	2.56
10	A'	1424	1362	2.81
11	A'	1401	1340	1.31
12	A'	1319	1262	4.49
13	A'	1124	1076	1.98
14	A'	1065	1018	0.42
15	A'	980	937	1.39
16	A'	891	853	3.23
17	A'	714	683	45.07
18	A'	517	495	9.21
19	A'	353	337	1.38
20	A'	163	156	0.41
21	A"	3119	2984	55.58
22	A"	3097	2962	0.93
23	A"	3075	2941	1.67
24	A"	1504	1439	7.99
25	A"	1337	1279	0.06
26	A"	1271	1216	0.00
27	A"	1132	1083	0.01
28	A"	880	842	0.86
29	A"	741	709	2.30
30	A"	660	631	46.50
31	A"	354	339	11.03
32	A"	229	219	0.05
33	A"	90	86	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	2.620	0.229	0.000
C2	1.444	0.439	0.000
C3	0.000	0.638	0.000
C4	-0.787	-0.678	0.000
C5	-2.291	-0.442	0.000
H6	3.671	0.081	0.000
H7	-0.276	1.232	0.875
H8	-0.276	1.232	-0.875
H9	-0.498	-1.262	0.875
H10	-0.498	-1.262	-0.875
H11	-2.835	-1.386	0.000
H12	-2.600	0.122	0.882
H13	-2.600	0.122	-0.882

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.1945	2.6513	3.5252	4.9559	1.0620	3.1871	3.1871	3.5650	3.5650	5.6883	5.2948	5.2948
C2	1.1945		1.4574	2.4945	3.8368	2.2561	2.0864	2.0864	2.7257	2.7257	4.6511	4.1510	4.1510
C3	2.6513	1.4574		1.5334	2.5325	3.7132	1.0930	1.0930	2.1508	2.1508	3.4831	2.7938	2.7938
C4	3.5252	2.4945	1.5334		1.5221	4.5222	2.1615	2.1615	1.0911	1.0911	2.1667	2.1690	2.1690
C5	4.9559	3.8368	2.5325	1.5221		5.9847	2.7610	2.7610	2.1569	2.1569	1.0895	1.0912	1.0912
H6	1.0620	2.2561	3.7132	4.5222	5.9847		4.2040	4.2040	4.4667	4.4667	6.6691	6.3332	6.3332
H7	3.1871	2.0864	1.0930	2.1615	2.7610	4.2040		1.7507	2.5037	3.0548	3.7631	2.5751	3.1173
H8	3.1871	2.0864	1.0930	2.1615	2.7610	4.2040	1.7507		3.0548	2.5037	3.7631	3.1173	2.5751
H9	3.5650	2.7257	2.1508	1.0911	2.1569	4.4667	2.5037	3.0548		1.7495	2.4980	2.5171	3.0692
H10	3.5650	2.7257	2.1508	1.0911	2.1569	4.4667	3.0548	2.5037	1.7495		2.4980	3.0692	2.5171
H11	5.6883	4.6511	3.4831	2.1667	1.0895	6.6691	3.7631	3.7631	2.4980	2.4980		1.7621	1.7621
H12	5.2948	4.1510	2.7938	2.1690	1.0912	6.3332	2.5751	3.1173	2.5171	3.0692	1.7621		1.7630
H13	5.2948	4.1510	2.7938	2.1690	1.0912	6.3332	3.1173	2.5751	3.0692	2.5171	1.7621	1.7630

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	177.756	C2	C1	H6	177.926
C2	C3	C4	113.014	C2	C3	H7	108.955
C2	C3	H8	108.955	C3	C4	C5	111.964
C3	C4	H9	108.905	C3	C4	H10	108.905
C4	C3	H7	109.635	C4	C3	H8	109.635
C4	C5	H11	111.041	C4	C5	H12	111.122
C4	C5	H13	111.122	C5	C4	H9	110.160
C5	C4	H10	110.160	H7	C3	H8	106.431
H9	C4	H10	106.587	H11	C5	H12	107.816
H11	C5	H13	107.816	H12	C5	H13	107.767

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

using model chemistry: wB97X-D/aug-cc-pVTZ

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	-1.575
2	C	0.964
3	C	-0.147
4	C	-0.261
5	C	-0.988
6	H	0.313
7	H	0.220
8	H	0.220
9	H	0.238
10	H	0.238
11	H	0.232
12	H	0.274
13	H	0.274

	x	y	z	Total
	-0.900	-0.086	0.000	0.904
CHELPG
AIM
ESP

<r²>	165.209
(<r²>)^1/2	12.853

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

using model chemistry: wB97X-D/aug-cc-pVTZ

States and conformations

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