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	hartrees
Energy at 0K	-39.837642
Energy at 298.15K
HF Energy	-39.837642
Nuclear repulsion energy	111.483825

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3130	3022	0.00
2	A	3117	3010	18.42
3	A	3079	2973	0.00
4	A	3047	2942	19.64
5	A	3040	2935	57.82
6	A	2342	2261	0.64
7	A	1503	1452	3.62
8	A	1494	1443	0.00
9	A	1483	1432	3.38
10	A	1407	1359	3.17
11	A	1336	1290	0.04
12	A	1274	1231	0.00
13	A	1083	1046	1.21
14	A	1062	1025	0.00
15	A	979	946	0.06
16	A	756	730	0.00
17	A	684	661	0.14
18	A	419	405	8.15
19	A	284	274	0.00
20	A	210	203	0.00
21	A	81	78	2.15
22	A	26i	25i	0.00
23	B	3130	3023	111.45
24	B	3117	3010	90.50
25	B	3079	2973	26.32
26	B	3045	2941	69.59
27	B	3040	2936	24.90
28	B	1502	1450	2.05
29	B	1495	1444	14.08
30	B	1481	1431	3.04
31	B	1406	1358	0.07
32	B	1336	1290	53.89
33	B	1280	1236	0.14
34	B	1142	1103	0.05
35	B	1093	1056	1.60
36	B	1065	1028	6.41
37	B	915	883	0.74
38	B	769	743	7.40
39	B	507	489	1.78
40	B	276	266	4.62
41	B	164	158	0.01
42	B	149	144	6.48

Atom	x (Å)	y (Å)	z (Å)
C1	-0.000	0.625	-0.592
C2	0.000	-0.625	-0.592
C3	-0.001	2.115	-0.559
C4	0.001	-2.115	-0.559
C5	-0.001	2.672	0.892
C6	0.001	-2.672	0.892
H7	0.885	2.491	-1.101
H8	-0.887	2.490	-1.101
H9	-0.885	-2.491	-1.101
H10	0.887	-2.490	-1.101
H11	-0.001	3.776	0.878
H12	-0.892	2.328	1.442
H13	0.892	2.329	1.442
H14	0.001	-3.776	0.878
H15	0.892	-2.328	1.442
H16	-0.892	-2.329	1.442

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
C1		1.2508	1.4902	2.7408	2.5278	3.6158	2.1265	2.1265	3.2790	3.2789	3.4770	2.7988	2.7988	4.6407	3.6956	3.6958
C2	1.2508		2.7408	1.4902	3.6158	2.5278	3.2790	3.2789	2.1265	2.1265	4.6407	3.6956	3.6958	3.4770	2.7988	2.7988
C3	1.4902	2.7408		4.2303	1.5537	5.0020	1.1044	1.1044	4.7212	4.7211	2.1964	2.2009	2.2008	6.0641	4.9542	4.9543
C4	2.7408	1.4902	4.2303		5.0020	1.5537	4.7212	4.7211	1.1044	1.1044	6.0641	4.9542	4.9543	2.1964	2.2009	2.2008
C5	2.5278	3.6158	1.5537	5.0020		5.3437	2.1884	2.1884	5.6040	5.6038	1.1044	1.1028	1.1028	6.4481	5.1089	5.1091
C6	3.6158	2.5278	5.0020	1.5537	5.3437		5.6040	5.6038	2.1884	2.1884	6.4481	5.1089	5.1091	1.1044	1.1028	1.1028
H7	2.1265	3.2790	1.1044	4.7212	2.1884	5.6040		1.7721	5.2865	4.9806	2.5212	3.1071	2.5480	6.6312	5.4487	5.7315
H8	2.1265	3.2789	1.1044	4.7211	2.1884	5.6038	1.7721		4.9806	5.2864	2.5211	2.5480	3.1070	6.6310	5.7312	5.4484
H9	3.2790	2.1265	4.7212	1.1044	5.6040	2.1884	5.2865	4.9806		1.7721	6.6312	5.4487	5.7315	2.5212	3.1071	2.5480
H10	3.2789	2.1265	4.7211	1.1044	5.6038	2.1884	4.9806	5.2864	1.7721		6.6310	5.7312	5.4484	2.5211	2.5480	3.1070
H11	3.4770	4.6407	2.1964	6.0641	1.1044	6.4481	2.5212	2.5211	6.6312	6.6310		1.7914	1.7914	7.5524	6.1951	6.1953
H12	2.7988	3.6956	2.2009	4.9542	1.1028	5.1089	3.1071	2.5480	5.4487	5.7312	1.7914		1.7840	6.1951	4.9866	4.6570
H13	2.7988	3.6958	2.2008	4.9543	1.1028	5.1091	2.5480	3.1070	5.7315	5.4484	1.7914	1.7840		6.1953	4.6570	4.9873
H14	4.6407	3.4770	6.0641	2.1964	6.4481	1.1044	6.6312	6.6310	2.5212	2.5211	7.5524	6.1951	6.1953		1.7914	1.7914
H15	3.6956	2.7988	4.9542	2.2009	5.1089	1.1028	5.4487	5.7312	3.1071	2.5480	6.1951	4.9866	4.6570	1.7914		1.7840
H16	3.6958	2.7988	4.9543	2.2008	5.1091	1.1028	5.7315	5.4484	2.5480	3.1070	6.1953	4.6570	4.9873	1.7914	1.7840

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	178.717	C1	C3	C5	112.279
C1	C3	H7	109.181	C1	C3	H8	109.182
C2	C1	C3	178.717	C2	C4	C6	112.279
C2	C4	H9	109.181	C2	C4	H10	109.182
C3	C5	H11	110.300	C3	C5	H12	110.744
C3	C5	H13	110.740	C4	C6	H14	110.300
C4	C6	H15	110.744	C4	C6	H16	110.740
C5	C3	H7	109.676	C5	C3	H8	109.671
C6	C4	H9	109.676	C6	C4	H10	109.671
H7	C3	H8	106.692	H9	C4	H10	106.692
H11	C5	H12	108.506	H11	C5	H13	108.506
H12	C5	H13	107.964	H14	C6	H15	108.506
H14	C6	H16	108.506	H15	C6	H15	0.000

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

using model chemistry: B3LYP/CEP-31G*

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	-0.746
2	C	-0.746
3	C	0.525
4	C	0.525
5	C	-0.548
6	C	-0.548
7	H	0.131
8	H	0.131
9	H	0.131
10	H	0.131
11	H	0.181
12	H	0.163
13	H	0.163
14	H	0.181
15	H	0.163
16	H	0.163

<r²>	226.191
(<r²>)^1/2	15.040

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

using model chemistry: B3LYP/CEP-31G*

States and conformations

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