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	hartrees
Energy at 0K	-32.975518
Energy at 298.15K	-32.982573
HF Energy	-32.975518
Nuclear repulsion energy	83.065400

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3476	3356	67.83
2	A'	3111	3004	54.67
3	A'	3059	2954	33.31
4	A'	3039	2934	48.35
5	A'	3036	2931	7.93
6	A'	2212	2136	7.05
7	A'	1506	1454	7.65
8	A'	1489	1438	0.76
9	A'	1478	1427	2.16
10	A'	1414	1365	1.83
11	A'	1380	1333	2.54
12	A'	1290	1245	8.75
13	A'	1103	1065	4.07
14	A'	1041	1006	0.42
15	A'	956	923	2.09
16	A'	870	841	4.02
17	A'	648	626	83.21
18	A'	503	486	2.22
19	A'	335	323	0.32
20	A'	146	141	0.13
21	A"	3118	3011	111.38
22	A"	3093	2987	0.03
23	A"	3072	2966	4.99
24	A"	1499	1447	9.05
25	A"	1318	1273	0.00
26	A"	1250	1207	0.01
27	A"	1097	1059	0.23
28	A"	845	816	0.79
29	A"	727	702	3.50
30	A"	645	623	85.39
31	A"	315	305	3.52
32	A"	231	223	0.01
33	A"	100	97	0.02

Atom	x (Å)	y (Å)	z (Å)
C1	2.689	0.170	0.000
C2	1.468	0.421	0.000
C3	0.000	0.657	0.000
C4	-0.813	-0.670	0.000
C5	-2.337	-0.403	0.000
H6	3.740	-0.039	0.000
H7	-0.268	1.259	0.887
H8	-0.268	1.259	-0.887
H9	-0.528	-1.264	0.885
H10	-0.528	-1.264	-0.885
H11	-2.904	-1.349	0.000
H12	-2.641	0.173	0.892
H13	-2.641	0.173	-0.892

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.2465	2.7325	3.6007	5.0582	1.0722	3.2737	3.2737	3.6314	3.6314	5.7958	5.4040	5.4040
C2	1.2465		1.4866	2.5276	3.8927	2.3187	2.1222	2.1222	2.7575	2.7575	4.7167	4.2118	4.2118
C3	2.7325	1.4866		1.5560	2.5663	3.8046	1.1051	1.1051	2.1802	2.1802	3.5302	2.8295	2.8295
C4	3.6007	2.5276	1.5560		1.5473	4.5966	2.1918	2.1918	1.1037	1.1037	2.1994	2.2022	2.2022
C5	5.0582	3.8927	2.5663	1.5473		6.0882	2.7982	2.7982	2.1901	2.1901	1.1033	1.1051	1.1051
H6	1.0722	2.3187	3.8046	4.5966	6.0882		4.3060	4.3060	4.5281	4.5281	6.7728	6.4471	6.4471
H7	3.2737	2.1222	1.1051	2.1918	2.7982	4.3060		1.7739	2.5364	3.0943	3.8132	2.6095	3.1584
H8	3.2737	2.1222	1.1051	2.1918	2.7982	4.3060	1.7739		3.0943	2.5364	3.8132	3.1584	2.6095
H9	3.6314	2.7575	2.1802	1.1037	2.1901	4.5281	2.5364	3.0943		1.7709	2.5374	2.5554	3.1130
H10	3.6314	2.7575	2.1802	1.1037	2.1901	4.5281	3.0943	2.5364	1.7709		2.5374	3.1130	2.5554
H11	5.7958	4.7167	3.5302	2.1994	1.1033	6.7728	3.8132	3.8132	2.5374	2.5374		1.7844	1.7844
H12	5.4040	4.2118	2.8295	2.2022	1.1051	6.4471	2.6095	3.1584	2.5554	3.1130	1.7844		1.7849
H13	5.4040	4.2118	2.8295	2.2022	1.1051	6.4471	3.1584	2.6095	3.1130	2.5554	1.7844	1.7849

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	177.570	C2	C1	H6	179.648
C2	C3	C4	112.326	C2	C3	H7	109.056
C2	C3	H8	109.056	C3	C4	C5	111.575
C3	C4	H9	108.925	C3	C4	H10	108.925
C4	C3	H7	109.740	C4	C3	H8	109.740
C4	C5	H11	111.042	C4	C5	H12	111.156
C4	C5	H13	111.156	C5	C4	H9	110.291
C5	C4	H10	110.291	H7	C3	H8	106.762
H9	C4	H10	106.696	H11	C5	H12	107.804
H11	C5	H13	107.804	H12	C5	H13	107.717

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

using model chemistry: B3LYP/CEP-31G*

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	-0.290
2	C	-0.562
3	C	0.107
4	C	-0.289
5	C	-0.392
6	H	0.419
7	H	0.138
8	H	0.138
9	H	0.144
10	H	0.144
11	H	0.190
12	H	0.128
13	H	0.128

	x	y	z	Total
	-1.050	-0.053	0.000	1.051
CHELPG
AIM
ESP

	x	y	z
x	11.613	-0.217	0.000
y	-0.217	6.038	0.000
z	0.000	0.000	5.429

<r²>	136.581
(<r²>)^1/2	11.687

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

using model chemistry: B3LYP/CEP-31G*

States and conformations

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