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	hartrees
Energy at 0K	-234.351171
Energy at 298.15K
HF Energy	-234.351171
Nuclear repulsion energy	206.642120

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3053	3032	0.00
2	A	3047	3026	8.83
3	A	2975	2955	30.79
4	A	2971	2950	0.00
5	A	2945	2925	25.31
6	A	2282	2266	0.00
7	A	1455	1445	1.17
8	A	1441	1431	0.00
9	A	1423	1414	5.19
10	A	1354	1344	4.53
11	A	1296	1287	0.01
12	A	1240	1231	0.00
13	A	1054	1047	0.00
14	A	1053	1046	1.32
15	A	971	964	0.12
16	A	759	754	0.00
17	A	682	678	0.05
18	A	414	411	6.63
19	A	379	377	0.00
20	A	215	213	0.00
21	A	84	84	1.80
22	A	14i	14i	0.00
23	B	3053	3032	47.72
24	B	3047	3026	52.76
25	B	2975	2954	32.11
26	B	2970	2949	16.82
27	B	2946	2926	33.69
28	B	1454	1444	3.77
29	B	1442	1432	14.24
30	B	1422	1413	0.68
31	B	1354	1344	0.20
32	B	1304	1295	31.39
33	B	1243	1234	0.03
34	B	1143	1135	2.32
35	B	1072	1064	0.89
36	B	1041	1034	4.41
37	B	905	899	1.66
38	B	761	756	4.18
39	B	536	532	0.69
40	B	273	271	4.69
41	B	206	205	0.15
42	B	149	147	4.60

Atom	x (Å)	y (Å)	z (Å)
C1	-0.000	0.607	-0.570
C2	0.000	-0.607	-0.570
C3	0.000	2.066	-0.550
C4	-0.000	-2.066	-0.550
C5	-0.001	2.655	0.872
C6	0.001	-2.655	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	3.753	0.834
H12	-0.889	2.327	1.428
H13	0.886	2.327	1.430
H14	0.001	-3.753	0.834
H15	0.889	-2.327	1.428
H16	-0.886	-2.327	1.430

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
C1		1.2146	1.4592	2.6737	2.5040	3.5663	2.0993	2.0993	3.2139	3.2138	3.4448	2.7823	2.7824	4.5807	3.6598	3.6599
C2	1.2146		2.6737	1.4592	3.5663	2.5040	3.2139	3.2138	2.0993	2.0993	4.5807	3.6598	3.6599	3.4448	2.7823	2.7824
C3	1.4592	2.6737		4.1327	1.5383	4.9303	1.1030	1.1030	4.6223	4.6223	2.1817	2.1841	2.1841	5.9814	4.8995	4.8996
C4	2.6737	1.4592	4.1327		4.9303	1.5383	4.6223	4.6223	1.1030	1.1030	5.9814	4.8995	4.8996	2.1817	2.1841	2.1841
C5	2.5040	3.5663	1.5383	4.9303		5.3092	2.1714	2.1714	5.5313	5.5321	1.0988	1.0978	1.0978	6.4074	5.0912	5.0904
C6	3.5663	2.5040	4.9303	1.5383	5.3092		5.5313	5.5321	2.1714	2.1714	6.4074	5.0912	5.0904	1.0988	1.0978	1.0978
H7	2.0993	3.2139	1.1030	4.6223	2.1714	5.5313		1.7594	5.1836	4.8755	2.5004	3.0885	2.5330	6.5453	5.3945	5.6769
H8	2.0993	3.2138	1.1030	4.6223	2.1714	5.5321	1.7594		4.8755	5.1829	2.5003	2.5330	3.0885	6.5459	5.6776	5.3960
H9	3.2139	2.0993	4.6223	1.1030	5.5313	2.1714	5.1836	4.8755		1.7594	6.5453	5.3945	5.6769	2.5004	3.0885	2.5330
H10	3.2138	2.0993	4.6223	1.1030	5.5321	2.1714	4.8755	5.1829	1.7594		6.5459	5.6776	5.3960	2.5003	2.5330	3.0885
H11	3.4448	4.5807	2.1817	5.9814	1.0988	6.4074	2.5004	2.5003	6.5453	6.5459		1.7813	1.7813	7.5055	6.1733	6.1727
H12	2.7823	3.6598	2.1841	4.8995	1.0978	5.0912	3.0885	2.5330	5.3945	5.6776	1.7813		1.7748	6.1733	4.9823	4.6544
H13	2.7824	3.6599	2.1841	4.8996	1.0978	5.0904	2.5330	3.0885	5.6769	5.3960	1.7813	1.7748		6.1727	4.6544	4.9802
H14	4.5807	3.4448	5.9814	2.1817	6.4074	1.0988	6.5453	6.5459	2.5004	2.5003	7.5055	6.1733	6.1727		1.7813	1.7813
H15	3.6598	2.7823	4.8995	2.1841	5.0912	1.0978	5.3945	5.6776	3.0885	2.5330	6.1733	4.9823	4.6544	1.7813		1.7748
H16	3.6599	2.7824	4.8996	2.1841	5.0904	1.0978	5.6769	5.3960	2.5330	3.0885	6.1727	4.6544	4.9802	1.7813	1.7748

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	179.199	C1	C3	C5	113.285
C1	C3	H7	109.252	C1	C3	H8	109.250
C2	C1	C3	179.199	C2	C4	C6	113.285
C2	C4	H9	109.252	C2	C4	H10	109.250
C3	C5	H11	110.545	C3	C5	H12	110.791
C3	C5	H13	110.791	C4	C6	H14	110.545
C4	C6	H15	110.791	C4	C6	H16	110.791
C5	C3	H7	109.490	C5	C3	H8	109.490
C6	C4	H9	109.490	C6	C4	H10	109.490
H7	C3	H8	105.802	H9	C4	H10	105.802
H11	C5	H12	108.376	H11	C5	H13	108.375
H12	C5	H13	107.866	H14	C6	H15	108.376
H14	C6	H16	108.375	H15	C6	H15	0.000

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

using model chemistry: PBEPBE/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>	274.271
(<r²>)^1/2	16.561

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

using model chemistry: PBEPBE/cc-pVTZ

States and conformations

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