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	hartrees
Energy at 0K	-195.008316
Energy at 298.15K	-195.015395
HF Energy	-195.008316
Nuclear repulsion energy	152.592040

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3422	3402	67.76
2	A'	3055	3038	25.29
3	A'	2980	2963	24.57
4	A'	2967	2949	27.01
5	A'	2945	2928	15.71
6	A'	2170	2157	8.45
7	A'	1432	1423	4.68
8	A'	1417	1408	0.56
9	A'	1393	1385	1.52
10	A'	1350	1342	1.03
11	A'	1327	1319	1.62
12	A'	1245	1238	10.34
13	A'	1076	1070	1.56
14	A'	1045	1039	0.50
15	A'	970	964	1.05
16	A'	860	855	3.46
17	A'	614	611	38.66
18	A'	490	487	3.64
19	A'	336	334	0.69
20	A'	154	153	0.25
21	A"	3046	3029	46.26
22	A"	3019	3001	4.97
23	A"	2979	2962	5.54
24	A"	1420	1412	6.90
25	A"	1271	1264	0.00
26	A"	1204	1197	0.01
27	A"	1072	1066	0.12
28	A"	840	835	0.97
29	A"	728	724	2.77
30	A"	603	599	39.32
31	A"	339	337	4.28
32	A"	245	243	0.04
33	A"	100	100	0.01

Atom	x (Å)	y (Å)	z (Å)
C1	2.660	0.263	0.000
C2	1.449	0.441	0.000
C3	0.000	0.631	0.000
C4	-0.800	-0.689	0.000
C5	-2.311	-0.453	0.000
H6	3.727	0.109	0.000
H7	-0.288	1.239	0.887
H8	-0.288	1.239	-0.887
H9	-0.503	-1.287	0.888
H10	-0.503	-1.287	-0.888
H11	-2.868	-1.411	0.000
H12	-2.632	0.121	0.894
H13	-2.632	0.121	-0.894

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.2236	2.6849	3.5880	5.0215	1.0788	3.2294	3.2294	3.6315	3.6315	5.7756	5.3682	5.3682
C2	1.2236		1.4614	2.5166	3.8644	2.3024	2.1076	2.1076	2.7533	2.7533	4.6975	4.1898	4.1898
C3	2.6849	1.4614		1.5435	2.5525	3.7638	1.1135	1.1135	2.1723	2.1723	3.5209	2.8260	2.8260
C4	3.5880	2.5166	1.5435		1.5291	4.5972	2.1833	2.1833	1.1107	1.1107	2.1907	2.1935	2.1935
C5	5.0215	3.8644	2.5525	1.5291		6.0642	2.7825	2.7825	2.1799	2.1799	1.1082	1.1103	1.1103
H6	1.0788	2.3024	3.7638	4.5972	6.0642		4.2648	4.2648	4.5420	4.5420	6.7686	6.4217	6.4217
H7	3.2294	2.1076	1.1135	2.1833	2.7825	4.2648		1.7745	2.5350	3.0946	3.8036	2.5967	3.1491
H8	3.2294	2.1076	1.1135	2.1833	2.7825	4.2648	1.7745		3.0946	2.5350	3.8036	3.1491	2.5967
H9	3.6315	2.7533	2.1723	1.1107	2.1799	4.5420	2.5350	3.0946		1.7753	2.5297	2.5525	3.1130
H10	3.6315	2.7533	2.1723	1.1107	2.1799	4.5420	3.0946	2.5350	1.7753		2.5297	3.1130	2.5525
H11	5.7756	4.6975	3.5209	2.1907	1.1082	6.7686	3.8036	3.8036	2.5297	2.5297		1.7897	1.7897
H12	5.3682	4.1898	2.8260	2.1935	1.1103	6.4217	2.5967	3.1491	2.5525	3.1130	1.7897		1.7888
H13	5.3682	4.1898	2.8260	2.1935	1.1103	6.4217	3.1491	2.5967	3.1130	2.5525	1.7897	1.7888

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	179.129	C2	C1	H6	179.820
C2	C3	C4	113.726	C2	C3	H7	109.129
C2	C3	H8	109.129	C3	C4	C5	112.345
C3	C4	H9	108.759	C3	C4	H10	108.759
C4	C3	H7	109.446	C4	C3	H8	109.446
C4	C5	H11	111.336	C4	C5	H12	111.434
C4	C5	H13	111.434	C5	C4	H9	110.332
C5	C4	H10	110.332	H7	C3	H8	105.649
H9	C4	H10	106.100	H11	C5	H12	107.548
H11	C5	H13	107.548	H12	C5	H13	107.327

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

using model chemistry: PBEPBE/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	-0.456
2	C	0.365
3	C	-0.037
4	C	-0.075
5	C	-0.047
6	H	-0.030
7	H	0.055
8	H	0.055
9	H	0.036
10	H	0.036
11	H	0.032
12	H	0.033
13	H	0.033

	x	y	z	Total
	-0.869	-0.067	0.000	0.872
CHELPG
AIM
ESP

	x	y	z
x	11.843	0.007	0.000
y	0.007	6.415	0.000
z	0.000	0.000	5.945

<r²>	168.344
(<r²>)^1/2	12.975

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

using model chemistry: PBEPBE/cc-pVDZ

States and conformations

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