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	hartrees
Energy at 0K	-234.275463
Energy at 298.15K	-234.284352
HF Energy	-234.275463
Nuclear repulsion energy	205.568549

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3068	3050	0.00
2	A	3064	3046	7.60
3	A	2982	2965	0.00
4	A	2978	2961	29.29
5	A	2949	2932	29.74
6	A	2293	2280	0.02
7	A	1429	1421	1.04
8	A	1414	1406	0.00
9	A	1396	1388	3.61
10	A	1340	1332	1.52
11	A	1289	1282	0.01
12	A	1229	1222	0.00
13	A	1051	1045	1.32
14	A	1041	1035	0.00
15	A	981	975	0.00
16	A	755	751	0.00
17	A	687	683	0.01
18	A	413	411	5.91
19	A	352	350	0.00
20	A	224	223	0.00
21	A	87	86	1.54
22	A	13	13	0.00
23	B	3068	3050	41.80
24	B	3063	3045	47.72
25	B	2981	2964	20.66
26	B	2977	2960	33.97
27	B	2949	2932	36.59
28	B	1429	1421	1.79
29	B	1415	1407	12.18
30	B	1395	1387	1.67
31	B	1339	1332	0.01
32	B	1302	1295	42.85
33	B	1233	1226	0.15
34	B	1148	1141	5.89
35	B	1061	1055	0.95
36	B	1041	1035	3.54
37	B	913	908	1.69
38	B	760	755	5.40
39	B	520	517	0.95
40	B	283	282	3.80
41	B	201	200	0.14
42	B	152	151	4.31

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.613	-0.571
C2	-0.000	-0.613	-0.571
C3	0.000	2.077	-0.550
C4	-0.000	-2.077	-0.550
C5	-0.000	2.666	0.873
C6	0.000	-2.666	0.873
H7	0.887	2.452	-1.109
H8	-0.886	2.452	-1.109
H9	-0.887	-2.452	-1.109
H10	0.886	-2.452	-1.109
H11	-0.000	3.774	0.836
H12	-0.895	2.337	1.437
H13	0.895	2.337	1.437
H14	0.000	-3.774	0.836
H15	0.895	-2.337	1.437
H16	-0.895	-2.337	1.437

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
C1		1.2266	1.4642	2.6907	2.5100	3.5835	2.1110	2.1109	3.2360	3.2359	3.4602	2.7942	2.7942	4.6078	3.6798	3.6799
C2	1.2266		2.6907	1.4642	3.5835	2.5100	3.2360	3.2359	2.1110	2.1109	4.6078	3.6798	3.6799	3.4602	2.7942	2.7942
C3	1.4642	2.6907		4.1548	1.5398	4.9526	1.1128	1.1128	4.6492	4.6491	2.1911	2.1950	2.1950	6.0136	4.9233	4.9234
C4	2.6907	1.4642	4.1548		4.9526	1.5398	4.6492	4.6491	1.1128	1.1128	6.0136	4.9233	4.9234	2.1911	2.1950	2.1950
C5	2.5100	3.5835	1.5398	4.9526		5.3329	2.1812	2.1812	5.5598	5.5599	1.1085	1.1082	1.1082	6.4409	5.1144	5.1144
C6	3.5835	2.5100	4.9526	1.5398	5.3329		5.5598	5.5599	2.1812	2.1812	6.4409	5.1144	5.1144	1.1085	1.1082	1.1082
H7	2.1110	3.2360	1.1128	4.6492	2.1812	5.5598		1.7728	5.2150	4.9043	2.5132	3.1095	2.5487	6.5831	5.4240	5.7091
H8	2.1109	3.2359	1.1128	4.6491	2.1812	5.5599	1.7728		4.9043	5.2148	2.5132	2.5487	3.1095	6.5831	5.7091	5.4243
H9	3.2360	2.1110	4.6492	1.1128	5.5598	2.1812	5.2150	4.9043		1.7728	6.5831	5.4240	5.7091	2.5132	3.1095	2.5487
H10	3.2359	2.1109	4.6491	1.1128	5.5599	2.1812	4.9043	5.2148	1.7728		6.5831	5.7091	5.4243	2.5132	2.5487	3.1095
H11	3.4602	4.6078	2.1911	6.0136	1.1085	6.4409	2.5132	2.5132	6.5831	6.5831		1.7965	1.7965	7.5487	6.2060	6.2060
H12	2.7942	3.6798	2.1950	4.9233	1.1082	5.1144	3.1095	2.5487	5.4240	5.7091	1.7965		1.7897	6.2060	5.0056	4.6746
H13	2.7942	3.6799	2.1950	4.9234	1.1082	5.1144	2.5487	3.1095	5.7091	5.4243	1.7965	1.7897		6.2060	4.6746	5.0053
H14	4.6078	3.4602	6.0136	2.1911	6.4409	1.1085	6.5831	6.5831	2.5132	2.5132	7.5487	6.2060	6.2060		1.7965	1.7965
H15	3.6798	2.7942	4.9233	2.1950	5.1144	1.1082	5.4240	5.7091	3.1095	2.5487	6.2060	5.0056	4.6746	1.7965		1.7897
H16	3.6799	2.7942	4.9234	2.1950	5.1144	1.1082	5.7091	5.4243	2.5487	3.1095	6.2060	4.6746	5.0053	1.7965	1.7897

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	179.170	C1	C3	C5	113.323
C1	C3	H7	109.237	C1	C3	H8	109.234
C2	C1	C3	179.170	C2	C4	C6	113.323
C2	C4	H9	109.237	C2	C4	H10	109.234
C3	C5	H11	110.599	C3	C5	H12	110.927
C3	C5	H13	110.928	C4	C6	H14	110.599
C4	C6	H15	110.927	C4	C6	H16	110.928
C5	C3	H7	109.576	C5	C3	H8	109.577
C6	C4	H9	109.576	C6	C4	H10	109.577
H7	C3	H8	105.603	H9	C4	H10	105.603
H11	C5	H12	108.284	H11	C5	H13	108.284
H12	C5	H13	107.708	H14	C6	H15	108.284
H14	C6	H16	108.284	H15	C6	H15	0.000

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

using model chemistry: PBEPBEultrafine/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	-0.080
2	C	-0.080
3	C	-0.082
4	C	-0.082
5	C	-0.052
6	C	-0.052
7	H	0.052
8	H	0.052
9	H	0.052
10	H	0.052
11	H	0.026
12	H	0.043
13	H	0.043
14	H	0.026
15	H	0.043
16	H	0.043

<r²>	276.497
(<r²>)^1/2	16.628

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

using model chemistry: PBEPBEultrafine/cc-pVDZ

States and conformations

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