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	hartrees
Energy at 0K	-38.710609
Energy at 298.15K	-38.719895
Nuclear repulsion energy	112.811831

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3271	2955	27.90
2	A	3246	2932	78.69
3	A	3200	2891	63.38
4	A	3199	2890	37.02
5	A	3196	2887	28.48
6	A	3173	2867	45.77
7	A	2507	2265	0.04
8	A	1639	1481	3.69
9	A	1623	1466	0.22
10	A	1615	1459	6.52
11	A	1615	1459	1.37
12	A	1551	1401	0.11
13	A	1543	1394	9.00
14	A	1521	1374	3.30
15	A	1417	1280	18.35
16	A	1203	1087	3.49
17	A	1193	1078	2.62
18	A	1152	1040	0.10
19	A	1100	994	2.46
20	A	954	862	1.98
21	A	798	721	0.18
22	A	557	503	1.04
23	A	365	330	1.05
24	A	303	274	8.39
25	A	113	102	1.99
26	A	3271	2955	28.51
27	A	3256	2942	137.71
28	A	3231	2919	1.24
29	A	3220	2909	3.42
30	A	1628	1471	5.81
31	A	1615	1459	5.47
32	A	1433	1294	0.04
33	A	1366	1234	0.15
34	A	1223	1105	0.09
35	A	1151	1040	0.09
36	A	937	847	0.25
37	A	790	714	0.70
38	A	466	421	0.03
39	A	252	227	0.92
40	A	238	215	10.49
41	A	88	79	0.31
42	A	4	4	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	1.153	-2.830	0.000
C2	-1.673	2.958	0.000
C3	0.921	-0.290	0.000
C4	0.000	0.873	0.000
C5	0.180	-1.642	0.000
C6	-0.749	1.800	0.000
H7	0.613	-3.774	0.000
H8	-2.705	2.621	0.000
H9	1.794	-2.816	0.879
H10	1.794	-2.816	-0.879
H11	-0.466	-1.693	-0.873
H12	-0.466	-1.693	0.873
H13	1.567	-0.224	-0.873
H14	1.567	-0.224	0.873
H15	-1.514	3.572	0.880
H16	-1.514	3.572	-0.880

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
C1		6.4410	2.5510	3.8784	1.5357	5.0062	1.0873	6.6781	1.0883	1.0883	2.1630	2.1630	2.7797	2.7797	6.9914	6.9914
C2	6.4410		4.1562	2.6731	4.9588	1.4807	7.1096	1.0854	6.7917	6.7917	4.8827	4.8827	4.6238	4.6238	1.0854	1.0854
C3	2.5510	4.1562		1.4831	1.5414	2.6755	3.4980	4.6495	2.8135	2.8135	2.1572	2.1572	1.0877	1.0877	4.6495	4.6495
C4	3.8784	2.6731	1.4831		2.5209	1.1924	4.6874	3.2206	4.1949	4.1949	2.7494	2.7494	2.1021	2.1021	3.2177	3.2177
C5	1.5357	4.9588	1.5414	2.5209		3.5655	2.1761	5.1473	2.1808	2.1808	1.0874	1.0874	2.1666	2.1666	5.5526	5.5526
C6	5.0062	1.4807	2.6755	1.1924	3.5655		5.7390	2.1209	5.3434	5.3434	3.6114	3.6114	3.1973	3.1973	2.1210	2.1210
H7	1.0873	7.1096	3.4980	4.6874	2.1761	5.7390		7.2048	1.7568	1.7568	2.5023	2.5023	3.7784	3.7784	7.6989	7.6989
H8	6.6781	1.0854	4.6495	3.2206	5.1473	2.1209	7.2048		7.1114	7.1114	4.9373	4.9373	5.2059	5.2059	1.7604	1.7604
H9	1.0883	6.7917	2.8135	4.1949	2.1808	5.3434	1.7568	7.1114		1.7579	3.0727	2.5246	3.1364	2.6019	7.1938	7.4058
H10	1.0883	6.7917	2.8135	4.1949	2.1808	5.3434	1.7568	7.1114	1.7579		2.5246	3.0727	2.6019	3.1364	7.4058	7.1938
H11	2.1630	4.8827	2.1572	2.7494	1.0874	3.6114	2.5023	4.9373	3.0727	2.5246		1.7451	2.5083	3.0557	5.6469	5.3679
H12	2.1630	4.8827	2.1572	2.7494	1.0874	3.6114	2.5023	4.9373	2.5246	3.0727	1.7451		3.0557	2.5083	5.3679	5.6469
H13	2.7797	4.6238	1.0877	2.1021	2.1666	3.1973	3.7784	5.2059	3.1364	2.6019	2.5083	3.0557		1.7450	5.1935	4.8888
H14	2.7797	4.6238	1.0877	2.1021	2.1666	3.1973	3.7784	5.2059	2.6019	3.1364	3.0557	2.5083	1.7450		4.8888	5.1935
H15	6.9914	1.0854	4.6495	3.2177	5.5526	2.1210	7.6989	1.7604	7.1938	7.4058	5.6469	5.3679	5.1935	4.8888		1.7605
H16	6.9914	1.0854	4.6495	3.2177	5.5526	2.1210	7.6989	1.7604	7.4058	7.1938	5.3679	5.6469	4.8888	5.1935	1.7605

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	C3	112.000	C1	C5	H11	109.913
C1	C5	H12	109.913	C2	C6	C4	179.695
C3	C4	C6	179.470	C3	C5	H11	109.071
C3	C5	H12	109.071	C4	C3	C5	112.907
C4	C3	H13	108.736	C4	C3	H14	108.736
C5	C1	H7	110.963	C5	C1	H9	111.278
C5	C1	H10	111.278	C5	C3	H13	109.791
C5	C3	H14	109.791	C6	C2	H8	110.533
C6	C2	H15	110.546	C6	C2	H16	110.546
H7	C1	H9	107.708	H7	C1	H10	107.708
H8	C2	H15	108.376	H8	C2	H16	108.376
H9	C1	H10	107.734	H11	C5	H12	106.725
H13	C3	H14	106.680	H15	C2	H16	108.388

All results from a given calculation for C₆H₁₀ (2-Hexyne)

using model chemistry: HF/CEP-121G*

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	-0.499
2	C	-0.595
3	C	-0.284
4	C	0.446
5	C	-0.260
6	C	-0.510
7	H	0.176
8	H	0.189
9	H	0.153
10	H	0.153
11	H	0.153
12	H	0.153
13	H	0.175
14	H	0.175
15	H	0.189
16	H	0.189

	x	y	z	Total
	-0.124	-0.097	0.000	0.157
CHELPG
AIM
ESP

	x	y	z
x	9.310	-2.531	0.000
y	-2.531	11.661	0.000
z	0.000	0.000	7.361

<r²>	238.023
(<r²>)^1/2	15.428

All results from a given calculation for C6H10 (2-Hexyne)

using model chemistry: HF/CEP-121G*

States and conformations

All results from a given calculation for C₆H₁₀ (2-Hexyne)