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	hartrees
Energy at 0K	-234.351185
Energy at 298.15K	-234.360129
HF Energy	-234.351185
Nuclear repulsion energy	206.650222

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3052	3031	0.00
2	A	3047	3026	8.74
3	A	2975	2955	30.95
4	A	2971	2950	0.00
5	A	2946	2925	25.20
6	A	2281	2265	0.00
7	A	1454	1444	1.14
8	A	1442	1432	0.00
9	A	1423	1414	5.21
10	A	1355	1346	4.53
11	A	1298	1289	0.01
12	A	1241	1232	0.00
13	A	1054	1047	0.00
14	A	1054	1047	1.31
15	A	971	964	0.12
16	A	759	754	0.00
17	A	683	678	0.05
18	A	414	411	6.62
19	A	379	376	0.00
20	A	218	217	0.00
21	A	86	86	1.82
22	A	14	14	0.00
23	B	3052	3031	47.76
24	B	3046	3025	52.99
25	B	2974	2954	31.82
26	B	2970	2949	16.76
27	B	2946	2926	33.85
28	B	1454	1444	3.75
29	B	1443	1433	14.25
30	B	1422	1412	0.66
31	B	1355	1346	0.19
32	B	1305	1296	31.51
33	B	1244	1236	0.03
34	B	1143	1135	2.18
35	B	1072	1065	0.89
36	B	1041	1034	4.51
37	B	905	899	1.64
38	B	761	756	4.17
39	B	536	533	0.67
40	B	275	273	4.55
41	B	208	207	0.14
42	B	151	150	4.74

Atom	x (Å)	y (Å)	z (Å)
C1	-0.000	0.607	-0.571
C2	0.000	-0.607	-0.571
C3	0.000	2.066	-0.550
C4	-0.000	-2.066	-0.550
C5	-0.001	2.654	0.872
C6	0.001	-2.654	0.872
H7	0.880	2.438	-1.101
H8	-0.879	2.438	-1.102
H9	-0.880	-2.438	-1.101
H10	0.879	-2.438	-1.102
H11	-0.001	3.752	0.836
H12	-0.888	2.326	1.429
H13	0.886	2.326	1.429
H14	0.001	-3.752	0.836
H15	0.888	-2.326	1.429
H16	-0.886	-2.326	1.429

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
C1		1.2146	1.4592	2.6738	2.5039	3.5659	2.0993	2.0993	3.2140	3.2140	3.4448	2.7821	2.7822	4.5804	3.6592	3.6593
C2	1.2146		2.6738	1.4592	3.5659	2.5039	3.2140	3.2140	2.0993	2.0993	4.5804	3.6592	3.6593	3.4448	2.7821	2.7822
C3	1.4592	2.6738		4.1327	1.5382	4.9294	1.1030	1.1030	4.6226	4.6226	2.1818	2.1841	2.1841	5.9808	4.8983	4.8984
C4	2.6738	1.4592	4.1327		4.9294	1.5382	4.6226	4.6226	1.1030	1.1030	5.9808	4.8983	4.8984	2.1818	2.1841	2.1841
C5	2.5039	3.5659	1.5382	4.9294		5.3071	2.1714	2.1714	5.5309	5.5314	1.0988	1.0978	1.0978	6.4054	5.0886	5.0882
C6	3.5659	2.5039	4.9294	1.5382	5.3071		5.5309	5.5314	2.1714	2.1714	6.4054	5.0886	5.0882	1.0988	1.0978	1.0978
H7	2.0993	3.2140	1.1030	4.6226	2.1714	5.5309		1.7595	5.1841	4.8762	2.5005	3.0885	2.5329	6.5451	5.3938	5.6761
H8	2.0993	3.2140	1.1030	4.6226	2.1714	5.5314	1.7595		4.8762	5.1837	2.5005	2.5330	3.0885	6.5455	5.6765	5.3947
H9	3.2140	2.0993	4.6226	1.1030	5.5309	2.1714	5.1841	4.8762		1.7595	6.5451	5.3938	5.6761	2.5005	3.0885	2.5329
H10	3.2140	2.0993	4.6226	1.1030	5.5314	2.1714	4.8762	5.1837	1.7595		6.5455	5.6765	5.3947	2.5005	2.5330	3.0885
H11	3.4448	4.5804	2.1818	5.9808	1.0988	6.4054	2.5005	2.5005	6.5451	6.5455		1.7813	1.7813	7.5035	6.1707	6.1704
H12	2.7821	3.6592	2.1841	4.8983	1.0978	5.0886	3.0885	2.5330	5.3938	5.6765	1.7813		1.7749	6.1707	4.9793	4.6515
H13	2.7822	3.6593	2.1841	4.8984	1.0978	5.0882	2.5329	3.0885	5.6761	5.3947	1.7813	1.7749		6.1704	4.6515	4.9780
H14	4.5804	3.4448	5.9808	2.1818	6.4054	1.0988	6.5451	6.5455	2.5005	2.5005	7.5035	6.1707	6.1704		1.7813	1.7813
H15	3.6592	2.7821	4.8983	2.1841	5.0886	1.0978	5.3938	5.6765	3.0885	2.5330	6.1707	4.9793	4.6515	1.7813		1.7749
H16	3.6593	2.7822	4.8984	2.1841	5.0882	1.0978	5.6761	5.3947	2.5329	3.0885	6.1704	4.6515	4.9780	1.7813	1.7749

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	179.167	C1	C3	C5	113.274
C1	C3	H7	109.253	C1	C3	H8	109.252
C2	C1	C3	179.167	C2	C4	C6	113.274
C2	C4	H9	109.253	C2	C4	H10	109.252
C3	C5	H11	110.550	C3	C5	H12	110.790
C3	C5	H13	110.790	C4	C6	H14	110.550
C4	C6	H15	110.790	C4	C6	H16	110.790
C5	C3	H7	109.491	C5	C3	H8	109.492
C6	C4	H9	109.491	C6	C4	H10	109.492
H7	C3	H8	105.808	H9	C4	H10	105.808
H11	C5	H12	108.371	H11	C5	H13	108.371
H12	C5	H13	107.871	H14	C6	H15	108.371
H14	C6	H16	108.371	H15	C6	H15	0.000

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

using model chemistry: PBEPBEultrafine/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	-0.020
2	C	-0.020
3	C	-0.194
4	C	-0.194
5	C	-0.275
6	C	-0.275
7	H	0.100
8	H	0.100
9	H	0.100
10	H	0.100
11	H	0.091
12	H	0.100
13	H	0.100
14	H	0.091
15	H	0.100
16	H	0.100

<r²>	274.195
(<r²>)^1/2	16.559

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

using model chemistry: PBEPBEultrafine/cc-pVTZ

States and conformations

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