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	hartrees
Energy at 0K	-234.397803
Energy at 298.15K
HF Energy	-234.108377
Nuclear repulsion energy	207.031642

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3140	3140	0.00
2	A	3133	3133	10.76
3	A	3079	3079	0.00
4	A	3059	3059	29.07
5	A	3048	3048	31.34
6	A	2317	2317	0.06
7	A	1522	1522	1.41
8	A	1511	1511	0.00
9	A	1498	1498	3.95
10	A	1423	1423	4.22
11	A	1366	1366	0.04
12	A	1300	1300	0.00
13	A	1109	1109	0.00
14	A	1101	1101	1.18
15	A	1001	1001	0.12
16	A	793	793	0.00
17	A	697	697	0.19
18	A	426	426	6.95
19	A	380	380	0.00
20	A	227	227	0.00
21	A	88	88	1.67
22	A	18i	18i	0.00
23	B	3141	3141	63.15
24	B	3133	3133	64.74
25	B	3078	3078	19.88
26	B	3058	3058	31.60
27	B	3048	3048	30.08
28	B	1521	1521	3.15
29	B	1512	1512	13.97
30	B	1497	1497	1.43
31	B	1423	1423	0.10
32	B	1368	1368	38.22
33	B	1304	1304	0.04
34	B	1173	1173	0.06
35	B	1127	1127	0.75
36	B	1087	1087	3.99
37	B	934	934	0.30
38	B	796	796	2.79
39	B	546	546	0.50
40	B	290	290	3.71
41	B	209	209	0.11
42	B	154	154	4.78

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.605	-0.573
C2	-0.000	-0.605	-0.573
C3	0.001	2.070	-0.551
C4	-0.001	-2.070	-0.551
C5	-0.000	2.645	0.874
C6	0.000	-2.645	0.874
H7	0.877	2.437	-1.094
H8	-0.875	2.437	-1.095
H9	-0.877	-2.437	-1.094
H10	0.875	-2.437	-1.095
H11	0.000	3.737	0.847
H12	-0.883	2.313	1.422
H13	0.883	2.312	1.423
H14	-0.000	-3.737	0.847
H15	0.883	-2.313	1.422
H16	-0.883	-2.312	1.423

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
C1		1.2108	1.4643	2.6751	2.5006	3.5577	2.0963	2.0963	3.2087	3.2088	3.4382	2.7708	2.7709	4.5684	3.6439	3.6439
C2	1.2108		2.6751	1.4643	3.5577	2.5006	3.2087	3.2088	2.0963	2.0963	4.5684	3.6439	3.6439	3.4382	2.7708	2.7709
C3	1.4643	2.6751		4.1392	1.5367	4.9249	1.0947	1.0947	4.6230	4.6231	2.1756	2.1758	2.1758	5.9721	4.8865	4.8866
C4	2.6751	1.4643	4.1392		4.9249	1.5367	4.6230	4.6231	1.0947	1.0947	5.9721	4.8865	4.8866	2.1756	2.1758	2.1758
C5	2.5006	3.5577	1.5367	4.9249		5.2891	2.1650	2.1650	5.5193	5.5199	1.0924	1.0913	1.0913	6.3813	5.0652	5.0647
C6	3.5577	2.5006	4.9249	1.5367	5.2891		5.5193	5.5199	2.1650	2.1650	6.3813	5.0652	5.0647	1.0924	1.0913	1.0913
H7	2.0963	3.2087	1.0947	4.6230	2.1650	5.5193		1.7524	5.1796	4.8740	2.4954	3.0737	2.5205	6.5305	5.3749	5.6558
H8	2.0963	3.2088	1.0947	4.6231	2.1650	5.5199	1.7524		4.8740	5.1793	2.4953	2.5205	3.0737	6.5311	5.6563	5.3760
H9	3.2087	2.0963	4.6230	1.0947	5.5193	2.1650	5.1796	4.8740		1.7524	6.5305	5.3749	5.6558	2.4954	3.0737	2.5205
H10	3.2088	2.0963	4.6231	1.0947	5.5199	2.1650	4.8740	5.1793	1.7524		6.5311	5.6563	5.3760	2.4953	2.5205	3.0737
H11	3.4382	4.5684	2.1756	5.9721	1.0924	6.3813	2.4954	2.4953	6.5305	6.5311		1.7718	1.7718	7.4732	6.1406	6.1402
H12	2.7708	3.6439	2.1758	4.8865	1.0913	5.0652	3.0737	2.5205	5.3749	5.6563	1.7718		1.7661	6.1406	4.9516	4.6251
H13	2.7709	3.6439	2.1758	4.8866	1.0913	5.0647	2.5205	3.0737	5.6558	5.3760	1.7718	1.7661		6.1402	4.6251	4.9501
H14	4.5684	3.4382	5.9721	2.1756	6.3813	1.0924	6.5305	6.5311	2.4954	2.4953	7.4732	6.1406	6.1402		1.7718	1.7718
H15	3.6439	2.7708	4.8865	2.1758	5.0652	1.0913	5.3749	5.6563	3.0737	2.5205	6.1406	4.9516	4.6251	1.7718		1.7661
H16	3.6439	2.7709	4.8866	2.1758	5.0647	1.0913	5.6558	5.3760	2.5205	3.0737	6.1402	4.6251	4.9501	1.7718	1.7661

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	179.130	C1	C3	C5	112.843
C1	C3	H7	109.152	C1	C3	H8	109.148
C2	C1	C3	179.130	C2	C4	C6	112.843
C2	C4	H9	109.152	C2	C4	H10	109.148
C3	C5	H11	110.547	C3	C5	H12	110.627
C3	C5	H13	110.632	C4	C6	H14	110.547
C4	C6	H15	110.627	C4	C6	H16	110.632
C5	C3	H7	109.574	C5	C3	H8	109.575
C6	C4	H9	109.574	C6	C4	H10	109.575
H7	C3	H8	106.338	H9	C4	H10	106.338
H11	C5	H12	108.460	H11	C5	H13	108.460
H12	C5	H13	108.031	H14	C6	H15	108.460
H14	C6	H16	108.460	H15	C6	H15	0.000

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

using model chemistry: B2PLYP/6-311G**

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	-0.069
2	C	-0.069
3	C	-0.244
4	C	-0.244
5	C	-0.281
6	C	-0.281
7	H	0.132
8	H	0.132
9	H	0.132
10	H	0.132
11	H	0.103
12	H	0.113
13	H	0.113
14	H	0.103
15	H	0.113
16	H	0.113

<r²>	273.324
(<r²>)^1/2	16.533

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

using model chemistry: B2PLYP/6-311G**

States and conformations

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