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	hartrees
Energy at 0K	-234.560047
Energy at 298.15K
HF Energy	-234.560047
Nuclear repulsion energy	205.937977

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3028	3018	0.00
2	A	3021	3011	11.53
3	A	2963	2953	32.07
4	A	2949	2939	0.00
5	A	2932	2922	28.54
6	A	2263	2255	0.01
7	A	1470	1465	1.24
8	A	1458	1453	0.00
9	A	1443	1438	4.08
10	A	1371	1367	2.49
11	A	1311	1307	0.20
12	A	1253	1249	0.00
13	A	1069	1065	0.00
14	A	1056	1053	1.57
15	A	946	943	0.50
16	A	768	765	0.00
17	A	673	671	0.14
18	A	411	410	6.98
19	A	374	373	0.00
20	A	212	212	0.00
21	A	84	84	2.01
22	A	18i	18i	0.00
23	B	3028	3018	56.31
24	B	3021	3011	60.92
25	B	2963	2953	40.35
26	B	2947	2937	19.70
27	B	2932	2922	39.96
28	B	1469	1464	3.01
29	B	1459	1454	12.92
30	B	1442	1437	1.50
31	B	1371	1367	1.09
32	B	1309	1305	37.50
33	B	1256	1252	0.04
34	B	1129	1125	0.07
35	B	1086	1082	0.90
36	B	1035	1031	2.41
37	B	886	883	0.52
38	B	770	767	2.33
39	B	532	530	0.57
40	B	268	267	4.58
41	B	208	208	0.06
42	B	146	145	5.06

Atom	x (Å)	y (Å)	z (Å)
C1	-0.000	0.606	-0.568
C2	0.000	-0.606	-0.568
C3	0.000	2.072	-0.552
C4	-0.000	-2.072	-0.552
C5	-0.001	2.677	0.873
C6	0.001	-2.677	0.873
H7	0.879	2.441	-1.103
H8	-0.878	2.441	-1.104
H9	-0.879	-2.441	-1.103
H10	0.878	-2.441	-1.104
H11	-0.001	3.773	0.823
H12	-0.888	2.357	1.432
H13	0.885	2.357	1.433
H14	0.001	-3.773	0.823
H15	0.888	-2.357	1.432
H16	-0.885	-2.357	1.433

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
C1		1.2128	1.4661	2.6788	2.5228	3.5858	2.1038	2.1037	3.2168	3.2168	3.4582	2.8022	2.8023	4.5946	3.6837	3.6838
C2	1.2128		2.6788	1.4661	3.5858	2.5228	3.2168	3.2168	2.1038	2.1037	4.5946	3.6837	3.6838	3.4582	2.8022	2.8023
C3	1.4661	2.6788		4.1447	1.5487	4.9588	1.1006	1.1006	4.6313	4.6313	2.1868	2.1926	2.1926	6.0047	4.9343	4.9344
C4	2.6788	1.4661	4.1447		4.9588	1.5487	4.6313	4.6313	1.1006	1.1006	6.0047	4.9343	4.9344	2.1868	2.1926	2.1926
C5	2.5228	3.5858	1.5487	4.9588		5.3541	2.1759	2.1759	5.5563	5.5572	1.0970	1.0959	1.0959	6.4501	5.1426	5.1418
C6	3.5858	2.5228	4.9588	1.5487	5.3541		5.5563	5.5572	2.1759	2.1759	6.4501	5.1426	5.1418	1.0970	1.0959	1.0959
H7	2.1038	3.2168	1.1006	4.6313	2.1759	5.5563		1.7568	5.1896	4.8828	2.5007	3.0908	2.5373	6.5645	5.4267	5.7069
H8	2.1037	3.2168	1.1006	4.6313	2.1759	5.5572	1.7568		4.8828	5.1889	2.5006	2.5374	3.0908	6.5652	5.7076	5.4283
H9	3.2168	2.1038	4.6313	1.1006	5.5563	2.1759	5.1896	4.8828		1.7568	6.5645	5.4267	5.7069	2.5007	3.0908	2.5373
H10	3.2168	2.1037	4.6313	1.1006	5.5572	2.1759	4.8828	5.1889	1.7568		6.5652	5.7076	5.4283	2.5006	2.5374	3.0908
H11	3.4582	4.5946	2.1868	6.0047	1.0970	6.4501	2.5007	2.5006	6.5645	6.5652		1.7782	1.7782	7.5457	6.2241	6.2235
H12	2.8022	3.6837	2.1926	4.9343	1.0959	5.1426	3.0908	2.5374	5.4267	5.7076	1.7782		1.7731	6.2241	5.0380	4.7144
H13	2.8023	3.6838	2.1926	4.9344	1.0959	5.1418	2.5373	3.0908	5.7069	5.4283	1.7782	1.7731		6.2235	4.7144	5.0357
H14	4.5946	3.4582	6.0047	2.1868	6.4501	1.0970	6.5645	6.5652	2.5007	2.5006	7.5457	6.2241	6.2235		1.7782	1.7782
H15	3.6837	2.8022	4.9343	2.1926	5.1426	1.0959	5.4267	5.7076	3.0908	2.5374	6.2241	5.0380	4.7144	1.7782		1.7731
H16	3.6838	2.8023	4.9344	2.1926	5.1418	1.0959	5.7069	5.4283	2.5373	3.0908	6.2235	4.7144	5.0357	1.7782	1.7731

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	179.403	C1	C3	C5	113.580
C1	C3	H7	109.274	C1	C3	H8	109.272
C2	C1	C3	179.403	C2	C4	C6	113.580
C2	C4	H9	109.274	C2	C4	H10	109.272
C3	C5	H11	110.326	C3	C5	H12	110.845
C3	C5	H13	110.845	C4	C6	H14	110.326
C4	C6	H15	110.845	C4	C6	H16	110.845
C5	C3	H7	109.263	C5	C3	H8	109.263
C6	C4	H9	109.263	C6	C4	H10	109.263
H7	C3	H8	105.904	H9	C4	H10	105.904
H11	C5	H12	108.372	H11	C5	H13	108.372
H12	C5	H13	107.990	H14	C6	H15	108.372
H14	C6	H16	108.372	H15	C6	H15	0.000

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

using model chemistry: BLYP/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	0.060
2	C	0.060
3	C	-0.132
4	C	-0.132
5	C	-0.661
6	C	-0.661
7	H	0.106
8	H	0.106
9	H	0.106
10	H	0.106
11	H	0.160
12	H	0.181
13	H	0.181
14	H	0.160
15	H	0.181
16	H	0.181

<r²>	277.411
(<r²>)^1/2	16.656

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

using model chemistry: BLYP/aug-cc-pVTZ

States and conformations

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