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	hartrees
Energy at 0K	-234.706527
Energy at 298.15K
HF Energy	-234.706527
Nuclear repulsion energy	207.224610

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3108	2999	0.00
2	A	3100	2992	10.88
3	A	3037	2932	0.00
4	A	3032	2926	30.16
5	A	3011	2907	28.04
6	A	2328	2247	0.06
7	A	1515	1462	1.14
8	A	1503	1451	0.00
9	A	1485	1434	4.24
10	A	1410	1361	2.43
11	A	1346	1299	0.17
12	A	1287	1242	0.00
13	A	1095	1057	0.00
14	A	1087	1049	1.83
15	A	984	950	0.18
16	A	777	750	0.00
17	A	689	665	0.14
18	A	419	404	7.76
19	A	393	379	0.00
20	A	219	212	0.00
21	A	87	84	2.01
22	A	19i	18i	0.00
23	B	3108	3000	57.88
24	B	3099	2991	62.39
25	B	3036	2931	16.51
26	B	3031	2925	39.46
27	B	3012	2907	32.99
28	B	1514	1461	2.69
29	B	1504	1451	12.63
30	B	1484	1432	1.30
31	B	1410	1361	0.76
32	B	1347	1300	36.38
33	B	1290	1245	0.08
34	B	1159	1119	0.15
35	B	1114	1075	1.20
36	B	1070	1033	3.12
37	B	919	887	0.46
38	B	779	751	2.16
39	B	547	528	0.55
40	B	277	268	4.91
41	B	212	205	0.11
42	B	152	147	5.14

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.603	-0.568
C2	-0.000	-0.603	-0.568
C3	0.000	2.064	-0.550
C4	-0.000	-2.064	-0.550
C5	-0.002	2.649	0.871
C6	0.002	-2.649	0.871
H7	0.877	2.430	-1.095
H8	-0.875	2.429	-1.097
H9	-0.877	-2.430	-1.095
H10	0.875	-2.429	-1.097
H11	-0.002	3.740	0.832
H12	-0.885	2.322	1.421
H13	0.881	2.323	1.424
H14	0.002	-3.740	0.832
H15	0.885	-2.322	1.421
H16	-0.881	-2.323	1.424

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
C1		1.2062	1.4609	2.6671	2.5013	3.5561	2.0933	2.0931	3.2006	3.2002	3.4352	2.7746	2.7750	4.5632	3.6468	3.6476
C2	1.2062		2.6671	1.4609	3.5561	2.5013	3.2006	3.2002	2.0933	2.0931	4.5632	3.6468	3.6476	3.4352	2.7746	2.7750
C3	1.4609	2.6671		4.1278	1.5369	4.9221	1.0949	1.0949	4.6106	4.6103	2.1723	2.1767	2.1768	5.9661	4.8895	4.8902
C4	2.6671	1.4609	4.1278		4.9221	1.5369	4.6106	4.6103	1.0949	1.0949	5.9661	4.8895	4.8902	2.1723	2.1767	2.1768
C5	2.5013	3.5561	1.5369	4.9221		5.2971	2.1644	2.1644	5.5153	5.5162	1.0921	1.0910	1.0910	6.3886	5.0790	5.0785
C6	3.5561	2.5013	4.9221	1.5369	5.2971		5.5153	5.5162	2.1644	2.1644	6.3886	5.0790	5.0785	1.0921	1.0910	1.0910
H7	2.0933	3.2006	1.0949	4.6106	2.1644	5.5153		1.7520	5.1661	4.8591	2.4901	3.0738	2.5206	6.5223	5.3767	5.6583
H8	2.0931	3.2002	1.0949	4.6103	2.1644	5.5162	1.7520		4.8591	5.1646	2.4899	2.5207	3.0738	6.5231	5.6585	5.3793
H9	3.2006	2.0933	4.6106	1.0949	5.5153	2.1644	5.1661	4.8591		1.7520	6.5223	5.3767	5.6583	2.4901	3.0738	2.5206
H10	3.2002	2.0931	4.6103	1.0949	5.5162	2.1644	4.8591	5.1646	1.7520		6.5231	5.6585	5.3793	2.4899	2.5207	3.0738
H11	3.4352	4.5632	2.1723	5.9661	1.0921	6.3886	2.4901	2.4899	6.5223	6.5231		1.7716	1.7716	7.4799	6.1550	6.1546
H12	2.7746	3.6468	2.1767	4.8895	1.0910	5.0790	3.0738	2.5207	5.3767	5.6585	1.7716		1.7663	6.1550	4.9703	4.6447
H13	2.7750	3.6476	2.1768	4.8902	1.0910	5.0785	2.5206	3.0738	5.6583	5.3793	1.7716	1.7663		6.1546	4.6447	4.9682
H14	4.5632	3.4352	5.9661	2.1723	6.3886	1.0921	6.5223	6.5231	2.4901	2.4899	7.4799	6.1550	6.1546		1.7716	1.7716
H15	3.6468	2.7746	4.8895	2.1767	5.0790	1.0910	5.3767	5.6585	3.0738	2.5207	6.1550	4.9703	4.6447	1.7716		1.7663
H16	3.6476	2.7750	4.8902	2.1768	5.0785	1.0910	5.6583	5.3793	2.5206	3.0738	6.1546	4.6447	4.9682	1.7716	1.7663

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	179.284	C1	C3	C5	113.075
C1	C3	H7	109.135	C1	C3	H8	109.124
C2	C1	C3	179.284	C2	C4	C6	113.075
C2	C4	H9	109.135	C2	C4	H10	109.124
C3	C5	H11	110.286	C3	C5	H12	110.706
C3	C5	H13	110.711	C4	C6	H14	110.286
C4	C6	H15	110.706	C4	C6	H16	110.711
C5	C3	H7	109.506	C5	C3	H8	109.502
C6	C4	H9	109.506	C6	C4	H10	109.502
H7	C3	H8	106.271	H9	C4	H10	106.271
H11	C5	H12	108.486	H11	C5	H13	108.485
H12	C5	H13	108.090	H14	C6	H15	108.486
H14	C6	H16	108.485	H15	C6	H15	0.000

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

using model chemistry: TPSSh/aug-cc-pVTZ

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	0.049
2	C	0.049
3	C	-0.014
4	C	-0.014
5	C	-0.357
6	C	-0.357
7	H	0.006
8	H	0.006
9	H	0.006
10	H	0.006
11	H	0.073
12	H	0.118
13	H	0.118
14	H	0.073
15	H	0.118
16	H	0.118

	x	y	z
x	8.797	-0.001	0.000
y	-0.001	15.710	0.000
z	0.000	0.000	9.924

<r²>	272.943
(<r²>)^1/2	16.521

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

using model chemistry: TPSSh/aug-cc-pVTZ

States and conformations

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