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	hartrees
Energy at 0K	-232.953142
Energy at 298.15K
HF Energy	-232.769133
Nuclear repulsion energy	206.276461

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3164	3164	0.00
2	A	3152	3152	10.34
3	A	3101	3101	0.00
4	A	3083	3083	20.13
5	A	3070	3070	23.87
6	A	2339	2339	0.08
7	A	1591	1591	1.33
8	A	1583	1583	0.00
9	A	1563	1563	5.48
10	A	1478	1478	6.73
11	A	1396	1396	0.50
12	A	1350	1350	0.00
13	A	1155	1155	0.00
14	A	1131	1131	0.34
15	A	978	978	0.40
16	A	817	817	0.00
17	A	686	686	0.25
18	A	437	437	6.09
19	A	420	420	0.00
20	A	233	233	0.00
21	A	88	88	1.79
22	A	15i	15i	0.00
23	B	3164	3164	49.41
24	B	3151	3151	49.19
25	B	3101	3101	16.14
26	B	3083	3083	26.95
27	B	3070	3070	17.07
28	B	1589	1589	4.79
29	B	1584	1584	12.91
30	B	1562	1562	0.42
31	B	1477	1477	0.01
32	B	1386	1386	28.14
33	B	1354	1354	0.56
34	B	1172	1172	13.27
35	B	1168	1168	0.98
36	B	1088	1088	2.21
37	B	922	922	0.11
38	B	820	820	6.99
39	B	576	576	1.45
40	B	293	293	3.87
41	B	222	222	0.22
42	B	156	156	4.69

Atom	x (Å)	y (Å)	z (Å)
C1	-0.000	0.607	-0.584
C2	0.000	-0.607	-0.584
C3	0.000	2.080	-0.561
C4	-0.000	-2.080	-0.561
C5	-0.001	2.637	0.888
C6	0.001	-2.637	0.888
H7	0.883	2.453	-1.093
H8	-0.882	2.453	-1.094
H9	-0.883	-2.453	-1.093
H10	0.882	-2.453	-1.094
H11	-0.001	3.730	0.874
H12	-0.888	2.291	1.423
H13	0.886	2.291	1.424
H14	0.001	-3.730	0.874
H15	0.888	-2.291	1.423
H16	-0.886	-2.291	1.424

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
C1		1.2141	1.4727	2.6867	2.5071	3.5620	2.1089	2.1089	3.2256	3.2256	3.4468	2.7662	2.7663	4.5758	3.6352	3.6354
C2	1.2141		2.6867	1.4727	3.5620	2.5071	3.2256	3.2256	2.1089	2.1089	4.5758	3.6352	3.6354	3.4468	2.7662	2.7663
C3	1.4727	2.6867		4.1592	1.5527	4.9338	1.0963	1.0963	4.6486	4.6486	2.1874	2.1842	2.1842	5.9845	4.8813	4.8815
C4	2.6867	1.4727	4.1592		4.9338	1.5527	4.6486	4.6486	1.0963	1.0963	5.9845	4.8813	4.8815	2.1874	2.1842	2.1842
C5	2.5071	3.5620	1.5527	4.9338		5.2732	2.1770	2.1770	5.5326	5.5333	1.0938	1.0922	1.0922	6.3669	5.0356	5.0351
C6	3.5620	2.5071	4.9338	1.5527	5.2732		5.5326	5.5333	2.1770	2.1770	6.3669	5.0356	5.0351	1.0938	1.0922	1.0922
H7	2.1089	3.2256	1.0963	4.6486	2.1770	5.5326		1.7649	5.2147	4.9067	2.5062	3.0811	2.5222	6.5485	5.3700	5.6545
H8	2.1089	3.2256	1.0963	4.6486	2.1770	5.5333	1.7649		4.9067	5.2142	2.5061	2.5224	3.0811	6.5492	5.6550	5.3714
H9	3.2256	2.1089	4.6486	1.0963	5.5326	2.1770	5.2147	4.9067		1.7649	6.5485	5.3700	5.6545	2.5062	3.0811	2.5222
H10	3.2256	2.1089	4.6486	1.0963	5.5333	2.1770	4.9067	5.2142	1.7649		6.5492	5.6550	5.3714	2.5061	2.5224	3.0811
H11	3.4468	4.5758	2.1874	5.9845	1.0938	6.3669	2.5062	2.5061	6.5485	6.5492		1.7777	1.7777	7.4606	6.1113	6.1109
H12	2.7662	3.6352	2.1842	4.8813	1.0922	5.0356	3.0811	2.5224	5.3700	5.6550	1.7777		1.7740	6.1113	4.9143	4.5821
H13	2.7663	3.6354	2.1842	4.8815	1.0922	5.0351	2.5222	3.0811	5.6545	5.3714	1.7777	1.7740		6.1109	4.5821	4.9127
H14	4.5758	3.4468	5.9845	2.1874	6.3669	1.0938	6.5485	6.5492	2.5062	2.5061	7.4606	6.1113	6.1109		1.7777	1.7777
H15	3.6352	2.7662	4.8813	2.1842	5.0356	1.0922	5.3700	5.6550	3.0811	2.5224	6.1113	4.9143	4.5821	1.7777		1.7740
H16	3.6354	2.7663	4.8815	2.1842	5.0351	1.0922	5.6545	5.3714	2.5222	3.0811	6.1109	4.5821	4.9127	1.7777	1.7740

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	179.119	C1	C3	C5	111.902
C1	C3	H7	109.477	C1	C3	H8	109.477
C2	C1	C3	179.119	C2	C4	C6	111.902
C2	C4	H9	109.477	C2	C4	H10	109.477
C3	C5	H11	110.284	C3	C5	H12	110.125
C3	C5	H13	110.125	C4	C6	H14	110.284
C4	C6	H15	110.125	C4	C6	H16	110.125
C5	C3	H7	109.327	C5	C3	H8	109.327
C6	C4	H9	109.327	C6	C4	H10	109.327
H7	C3	H8	107.215	H9	C4	H10	107.215
H11	C5	H12	108.825	H11	C5	H13	108.824
H12	C5	H13	108.616	H14	C6	H15	108.825
H14	C6	H16	108.824	H15	C6	H15	0.000

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

using model chemistry: B2PLYP/3-21G*

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	-0.017
2	C	-0.017
3	C	-0.482
4	C	-0.482
5	C	-0.529
6	C	-0.529
7	H	0.223
8	H	0.223
9	H	0.223
10	H	0.223
11	H	0.186
12	H	0.198
13	H	0.198
14	H	0.186
15	H	0.198
16	H	0.198

<r²>	273.714
(<r²>)^1/2	16.544

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

using model chemistry: B2PLYP/3-21G*

States and conformations

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