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	hartrees
Energy at 0K	-231.847303
Energy at 298.15K
HF Energy	-231.847303
Nuclear repulsion energy	204.349131

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3498	3498	0.00
2	A	3492	3492	0.64
3	A	3414	3414	0.00
4	A	3325	3325	3.22
5	A	3318	3318	0.61
6	A	2558	2558	0.02
7	A	1697	1697	1.47
8	A	1688	1688	0.00
9	A	1653	1653	1.18
10	A	1571	1571	0.03
11	A	1470	1470	0.09
12	A	1386	1386	0.00
13	A	1186	1186	0.00
14	A	1175	1175	0.70
15	A	1068	1068	0.00
16	A	842	842	0.00
17	A	727	727	0.01
18	A	432	432	1.69
19	A	399	399	0.00
20	A	211	211	0.00
21	A	93	93	0.94
22	A	28i	28i	0.00
23	B	3498	3498	2.47
24	B	3492	3492	2.87
25	B	3413	3413	0.62
26	B	3325	3325	0.12
27	B	3318	3318	4.39
28	B	1696	1696	0.54
29	B	1688	1688	4.84
30	B	1652	1652	3.21
31	B	1569	1569	1.25
32	B	1463	1463	68.29
33	B	1390	1390	0.23
34	B	1233	1233	7.71
35	B	1204	1204	0.23
36	B	1160	1160	1.95
37	B	995	995	0.25
38	B	845	845	8.72
39	B	562	562	0.68
40	B	271	271	1.91
41	B	223	223	0.10
42	B	154	154	1.87

Atom	x (Å)	y (Å)	z (Å)
C1	-0.000	0.604	-0.573
C2	0.000	-0.604	-0.573
C3	0.000	2.097	-0.562
C4	-0.000	-2.097	-0.562
C5	0.000	2.687	0.886
C6	-0.000	-2.687	0.886
H7	0.892	2.469	-1.106
H8	-0.890	2.470	-1.107
H9	-0.892	-2.469	-1.106
H10	0.890	-2.470	-1.107
H11	0.000	3.788	0.841
H12	-0.894	2.356	1.436
H13	0.894	2.356	1.437
H14	-0.000	-3.788	0.841
H15	0.894	-2.356	1.436
H16	-0.894	-2.356	1.437

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
C1		1.2077	1.4932	2.7009	2.5433	3.5998	2.1350	2.1349	3.2437	3.2439	3.4841	2.8121	2.8123	4.6140	3.6877	3.6877
C2	1.2077		2.7009	1.4932	3.5998	2.5433	3.2437	3.2439	2.1350	2.1349	4.6140	3.6877	3.6877	3.4841	2.8121	2.8123
C3	1.4932	2.7009		4.1940	1.5636	4.9984	1.1084	1.1084	4.6840	4.6842	2.1974	2.2050	2.2050	6.0501	4.9622	4.9622
C4	2.7009	1.4932	4.1940		4.9984	1.5636	4.6840	4.6842	1.1084	1.1084	6.0501	4.9622	4.9622	2.1974	2.2050	2.2050
C5	2.5433	3.5998	1.5636	4.9984		5.3742	2.1931	2.1932	5.5989	5.5994	1.1020	1.1012	1.1012	6.4754	5.1514	5.1510
C6	3.5998	2.5433	4.9984	1.5636	5.3742		5.5989	5.5994	2.1931	2.1932	6.4754	5.1514	5.1510	1.1020	1.1012	1.1012
H7	2.1350	3.2437	1.1084	4.6840	2.1931	5.5989		1.7820	5.2503	4.9386	2.5149	3.1091	2.5455	6.6135	5.4539	5.7388
H8	2.1349	3.2439	1.1084	4.6842	2.1932	5.5994	1.7820		4.9386	5.2502	2.5149	2.5455	3.1091	6.6139	5.7392	5.4547
H9	3.2437	2.1350	4.6840	1.1084	5.5989	2.1931	5.2503	4.9386		1.7820	6.6135	5.4539	5.7388	2.5149	3.1091	2.5455
H10	3.2439	2.1349	4.6842	1.1084	5.5994	2.1932	4.9386	5.2502	1.7820		6.6139	5.7392	5.4547	2.5149	2.5455	3.1091
H11	3.4841	4.6140	2.1974	6.0501	1.1020	6.4754	2.5149	2.5149	6.6135	6.6139		1.7905	1.7905	7.5763	6.2375	6.2372
H12	2.8121	3.6877	2.2050	4.9622	1.1012	5.1514	3.1091	2.5455	5.4539	5.7392	1.7905		1.7883	6.2375	5.0403	4.7118
H13	2.8123	3.6877	2.2050	4.9622	1.1012	5.1510	2.5455	3.1091	5.7388	5.4547	1.7905	1.7883		6.2372	4.7118	5.0393
H14	4.6140	3.4841	6.0501	2.1974	6.4754	1.1020	6.6135	6.6139	2.5149	2.5149	7.5763	6.2375	6.2372		1.7905	1.7905
H15	3.6877	2.8121	4.9622	2.2050	5.1514	1.1012	5.4539	5.7392	3.1091	2.5455	6.2375	5.0403	4.7118	1.7905		1.7883
H16	3.6877	2.8123	4.9622	2.2050	5.1510	1.1012	5.7388	5.4547	2.5455	3.1091	6.2372	4.7118	5.0393	1.7905	1.7883

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	179.580	C1	C3	C5	112.592
C1	C3	H7	109.409	C1	C3	H8	109.407
C2	C1	C3	179.580	C2	C4	C6	112.592
C2	C4	H9	109.409	C2	C4	H10	109.407
C3	C5	H11	109.834	C3	C5	H12	110.469
C3	C5	H13	110.472	C4	C6	H14	109.834
C4	C6	H15	110.469	C4	C6	H16	110.472
C5	C3	H7	109.138	C5	C3	H8	109.138
C6	C4	H9	109.138	C6	C4	H10	109.138
H7	C3	H8	106.999	H9	C4	H10	106.999
H11	C5	H12	108.718	H11	C5	H13	108.717
H12	C5	H13	108.583	H14	C6	H15	108.718
H14	C6	H16	108.717	H15	C6	H15	0.000

All results from a given calculation for C₆H₁₀ (3-Hexyne)

using model chemistry: TPSSh/STO-3G

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	-0.070
2	C	-0.070
3	C	-0.124
4	C	-0.124
5	C	-0.194
6	C	-0.194
7	H	0.085
8	H	0.085
9	H	0.085
10	H	0.085
11	H	0.071
12	H	0.074
13	H	0.074
14	H	0.071
15	H	0.074
16	H	0.074

<r²>	278.437
(<r²>)^1/2	16.686

All results from a given calculation for C6H10 (3-Hexyne)

using model chemistry: TPSSh/STO-3G

States and conformations

All results from a given calculation for C₆H₁₀ (3-Hexyne)