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	hartrees
Energy at 0K	-195.067986
Energy at 298.15K	-195.075166
HF Energy	-195.067986
Nuclear repulsion energy	153.728267

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3501	3368	72.12
2	A'	3138	3020	29.62
3	A'	3068	2952	25.22
4	A'	3047	2931	30.96
5	A'	3041	2926	8.36
6	A'	2236	2152	14.05
7	A'	1481	1425	7.24
8	A'	1466	1410	1.03
9	A'	1445	1390	2.49
10	A'	1393	1341	2.59
11	A'	1372	1320	1.69
12	A'	1283	1234	5.24
13	A'	1114	1072	1.76
14	A'	1076	1036	0.38
15	A'	990	953	1.20
16	A'	885	851	3.53
17	A'	646	622	48.34
18	A'	503	484	6.19
19	A'	342	329	1.26
20	A'	156	150	0.44
21	A"	3131	3012	53.83
22	A"	3107	2990	0.72
23	A"	3078	2962	2.73
24	A"	1470	1415	7.88
25	A"	1311	1262	0.05
26	A"	1243	1196	0.00
27	A"	1106	1064	0.03
28	A"	862	829	1.11
29	A"	736	708	1.69
30	A"	623	600	51.57
31	A"	336	324	6.53
32	A"	238	229	0.04
33	A"	96	93	0.01

Atom	x (Å)	y (Å)	z (Å)
C1	2.640	0.237	0.000
C2	1.444	0.429	0.000
C3	0.000	0.632	0.000
C4	-0.796	-0.678	0.000
C5	-2.298	-0.435	0.000
H6	3.697	0.073	0.000
H7	-0.276	1.233	0.881
H8	-0.276	1.233	-0.881
H9	-0.507	-1.269	0.880
H10	-0.507	-1.269	-0.880
H11	-2.852	-1.382	0.000
H12	-2.610	0.135	0.888
H13	-2.610	0.135	-0.888

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.2120	2.6698	3.5561	4.9837	1.0696	3.2057	3.2057	3.5980	3.5980	5.7262	5.3256	5.3256
C2	1.2120		1.4579	2.4984	3.8400	2.2816	2.0931	2.0931	2.7317	2.7317	4.6622	4.1600	4.1600
C3	2.6698	1.4579		1.5325	2.5333	3.7394	1.1017	1.1017	2.1553	2.1553	3.4916	2.8011	2.8011
C4	3.5561	2.4984	1.5325		1.5212	4.5558	2.1669	2.1669	1.0993	1.0993	2.1734	2.1764	2.1764
C5	4.9837	3.8400	2.5333	1.5212		6.0167	2.7645	2.7645	2.1633	2.1633	1.0978	1.0997	1.0997
H6	1.0696	2.2816	3.7394	4.5558	6.0167		4.2324	4.2324	4.4999	4.4999	6.7092	6.3696	6.3696
H7	3.2057	2.0931	1.1017	2.1669	2.7645	4.2324		1.7623	2.5124	3.0682	3.7747	2.5787	3.1271
H8	3.2057	2.0931	1.1017	2.1669	2.7645	4.2324	1.7623		3.0682	2.5124	3.7747	3.1271	2.5787
H9	3.5980	2.7317	2.1553	1.0993	2.1633	4.4999	2.5124	3.0682		1.7602	2.5079	2.5287	3.0853
H10	3.5980	2.7317	2.1553	1.0993	2.1633	4.4999	3.0682	2.5124	1.7602		2.5079	3.0853	2.5287
H11	5.7262	4.6622	3.4916	2.1734	1.0978	6.7092	3.7747	3.7747	2.5079	2.5079		1.7741	1.7741
H12	5.3256	4.1600	2.8011	2.1764	1.0997	6.3696	2.5787	3.1271	2.5287	3.0853	1.7741		1.7753
H13	5.3256	4.1600	2.8011	2.1764	1.0997	6.3696	3.1271	2.5787	3.0853	2.5287	1.7741	1.7753

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	178.863	C2	C1	H6	179.676
C2	C3	C4	113.305	C2	C3	H7	108.927
C2	C3	H8	108.927	C3	C4	C5	112.111
C3	C4	H9	108.841	C3	C4	H10	108.841
C4	C3	H7	109.604	C4	C3	H8	109.604
C4	C5	H11	111.135	C4	C5	H12	111.263
C4	C5	H13	111.263	C5	C4	H9	110.247
C5	C4	H10	110.247	H7	C3	H8	106.226
H9	C4	H10	106.372	H11	C5	H12	107.676
H11	C5	H13	107.676	H12	C5	H13	107.647

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

using model chemistry: HSEh1PBE/aug-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	0.984
2	C	-0.406
3	C	0.304
4	C	0.691
5	C	0.479
6	H	-0.697
7	H	-0.160
8	H	-0.160
9	H	-0.308
10	H	-0.308
11	H	-0.152
12	H	-0.134
13	H	-0.134

	x	y	z	Total
	-0.924	-0.086	0.000	0.928
CHELPG
AIM
ESP

	x	y	z
x	12.531	0.074	0.000
y	0.074	7.890	0.000
z	0.000	0.000	7.382

<r²>	166.373
(<r²>)^1/2	12.899

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

using model chemistry: HSEh1PBE/aug-cc-pVDZ

States and conformations

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