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	hartrees
Energy at 0K	-195.284064
Energy at 298.15K	-195.291351
HF Energy	-195.284064
Nuclear repulsion energy	154.326977

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3481	3328	67.38
2	A'	3132	2994	30.92
3	A'	3063	2928	29.75
4	A'	3047	2912	26.79
5	A'	3044	2910	8.18
6	A'	2249	2150	9.34
7	A'	1510	1444	7.75
8	A'	1497	1431	1.03
9	A'	1476	1411	2.34
10	A'	1425	1362	2.87
11	A'	1402	1340	1.57
12	A'	1319	1261	4.32
13	A'	1125	1076	2.13
14	A'	1065	1018	0.40
15	A'	980	936	1.40
16	A'	892	853	3.21
17	A'	715	684	44.21
18	A'	517	495	8.55
19	A'	352	337	1.25
20	A'	163	156	0.36
21	A"	3121	2984	57.68
22	A"	3098	2962	1.27
23	A"	3076	2940	2.24
24	A"	1505	1438	7.98
25	A"	1337	1278	0.01
26	A"	1271	1215	0.01
27	A"	1132	1082	0.00
28	A"	881	842	0.75
29	A"	745	712	2.62
30	A"	660	631	45.20
31	A"	353	338	10.25
32	A"	232	222	0.05
33	A"	90	86	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	2.619	0.228	0.000
C2	1.444	0.440	0.000
C3	0.000	0.639	0.000
C4	-0.787	-0.677	0.000
C5	-2.291	-0.442	0.000
H6	3.670	0.076	0.000
H7	-0.277	1.233	0.875
H8	-0.277	1.233	-0.875
H9	-0.497	-1.262	0.875
H10	-0.497	-1.262	-0.875
H11	-2.835	-1.386	0.000
H12	-2.601	0.122	0.882
H13	-2.601	0.122	-0.882

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.1944	2.6514	3.5241	4.9555	1.0618	3.1878	3.1878	3.5632	3.5632	5.6875	5.2949	5.2949
C2	1.1944		1.4576	2.4946	3.8374	2.2558	2.0868	2.0868	2.7256	2.7256	4.6518	4.1518	4.1518
C3	2.6514	1.4576		1.5335	2.5332	3.7132	1.0930	1.0930	2.1509	2.1509	3.4838	2.7944	2.7944
C4	3.5241	2.4946	1.5335		1.5223	4.5202	2.1618	2.1618	1.0911	1.0911	2.1671	2.1692	2.1692
C5	4.9555	3.8374	2.5332	1.5223		5.9835	2.7618	2.7618	2.1571	2.1571	1.0895	1.0913	1.0913
H6	1.0618	2.2558	3.7132	4.5202	5.9835		4.2048	4.2048	4.4637	4.4637	6.6671	6.3328	6.3328
H7	3.1878	2.0868	1.0930	2.1618	2.7618	4.2048		1.7505	2.5042	3.0549	3.7639	2.5760	3.1181
H8	3.1878	2.0868	1.0930	2.1618	2.7618	4.2048	1.7505		3.0549	2.5042	3.7639	3.1181	2.5760
H9	3.5632	2.7256	2.1509	1.0911	2.1571	4.4637	2.5042	3.0549		1.7491	2.4985	2.5175	3.0695
H10	3.5632	2.7256	2.1509	1.0911	2.1571	4.4637	3.0549	2.5042	1.7491		2.4985	3.0695	2.5175
H11	5.6875	4.6518	3.4838	2.1671	1.0895	6.6671	3.7639	3.7639	2.4985	2.4985		1.7622	1.7622
H12	5.2949	4.1518	2.7944	2.1692	1.0913	6.3328	2.5760	3.1181	2.5175	3.0695	1.7622		1.7632
H13	5.2949	4.1518	2.7944	2.1692	1.0913	6.3328	3.1181	2.5760	3.0695	2.5175	1.7622	1.7632

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	177.629	C2	C1	H6	177.952
C2	C3	C4	113.000	C2	C3	H7	108.962
C2	C3	H8	108.962	C3	C4	C5	111.984
C3	C4	H9	108.901	C3	C4	H10	108.901
C4	C3	H7	109.644	C4	C3	H8	109.644
C4	C5	H11	111.055	C4	C5	H12	111.120
C4	C5	H13	111.120	C5	C4	H9	110.168
C5	C4	H10	110.168	H7	C3	H8	106.412
H9	C4	H10	106.555	H11	C5	H12	107.810
H11	C5	H13	107.810	H12	C5	H13	107.769

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

using model chemistry: wB97X-D/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	-0.248
2	C	-0.004
3	C	-0.101
4	C	-0.148
5	C	-0.278
6	H	0.115
7	H	0.101
8	H	0.101
9	H	0.097
10	H	0.097
11	H	0.097
12	H	0.084
13	H	0.084

	x	y	z	Total
	-0.869	-0.084	0.000	0.873
CHELPG
AIM
ESP

	x	y	z
x	11.688	-0.003	0.000
y	-0.003	7.023	0.000
z	0.000	0.000	6.546

<r²>	165.137
(<r²>)^1/2	12.851

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

using model chemistry: wB97X-D/cc-pVTZ

States and conformations

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