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	hartrees
Energy at 0K	-234.491709
Energy at 298.15K
HF Energy	-234.491709
Nuclear repulsion energy	205.909073

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3182	3182	0.00
2	A	3176	3176	13.78
3	A	3132	3132	0.00
4	A	3084	3084	20.31
5	A	3074	3074	67.76
6	A	2383	2383	0.32
7	A	1542	1542	5.16
8	A	1533	1533	10.25
9	A	1530	1530	0.00
10	A	1448	1448	17.07
11	A	1380	1380	2.81
12	A	1303	1303	0.00
13	A	1130	1130	0.00
14	A	1115	1115	1.43
15	A	1027	1027	0.15
16	A	815	815	0.00
17	A	698	698	0.06
18	A	429	429	8.86
19	A	410	410	0.00
20	A	211	211	0.00
21	A	84	84	2.82
22	A	39i	39i	0.00
23	B	3183	3183	103.36
24	B	3175	3175	100.32
25	B	3132	3132	21.68
26	B	3083	3083	49.71
27	B	3073	3073	24.88
28	B	1541	1541	13.47
29	B	1531	1531	0.21
30	B	1530	1530	23.19
31	B	1448	1448	2.40
32	B	1382	1382	20.47
33	B	1306	1306	0.37
34	B	1195	1195	5.52
35	B	1142	1142	1.66
36	B	1102	1102	8.83
37	B	948	948	2.56
38	B	815	815	9.91
39	B	573	573	2.20
40	B	273	273	7.15
41	B	216	216	0.13
42	B	148	148	6.43

Atom	x (Å)	y (Å)	z (Å)
C1	-0.000	0.610	-0.577
C2	0.000	-0.610	-0.577
C3	0.000	2.086	-0.556
C4	-0.000	-2.086	-0.556
C5	-0.001	2.657	0.880
C6	0.001	-2.657	0.880
H7	0.880	2.454	-1.096
H8	-0.879	2.454	-1.098
H9	-0.880	-2.454	-1.096
H10	0.879	-2.454	-1.098
H11	-0.001	3.752	0.854
H12	-0.888	2.322	1.427
H13	0.884	2.322	1.429
H14	0.001	-3.752	0.854
H15	0.888	-2.322	1.427
H16	-0.884	-2.322	1.429

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
C1		1.2198	1.4763	2.6961	2.5126	3.5770	2.1080	2.1080	3.2295	3.2295	3.4525	2.7812	2.7814	4.5906	3.6607	3.6608
C2	1.2198		2.6961	1.4763	3.5770	2.5126	3.2295	3.2295	2.1080	2.1080	4.5906	3.6607	3.6608	3.4525	2.7812	2.7814
C3	1.4763	2.6961		4.1722	1.5450	4.9556	1.0963	1.0963	4.6558	4.6558	2.1823	2.1851	2.1852	6.0058	4.9145	4.9147
C4	2.6961	1.4763	4.1722		4.9556	1.5450	4.6558	4.6558	1.0963	1.0963	6.0058	4.9145	4.9147	2.1823	2.1851	2.1852
C5	2.5126	3.5770	1.5450	4.9556		5.3141	2.1733	2.1733	5.5495	5.5503	1.0952	1.0941	1.0941	6.4090	5.0874	5.0868
C6	3.5770	2.5126	4.9556	1.5450	5.3141		5.5495	5.5503	2.1733	2.1733	6.4090	5.0874	5.0868	1.0952	1.0941	1.0941
H7	2.1080	3.2295	1.0963	4.6558	2.1733	5.5495		1.7593	5.2135	4.9073	2.5032	3.0836	2.5281	6.5639	5.4014	5.6831
H8	2.1080	3.2295	1.0963	4.6558	2.1733	5.5503	1.7593		4.9073	5.2129	2.5031	2.5282	3.0836	6.5646	5.6837	5.4030
H9	3.2295	2.1080	4.6558	1.0963	5.5495	2.1733	5.2135	4.9073		1.7593	6.5639	5.4014	5.6831	2.5032	3.0836	2.5281
H10	3.2295	2.1080	4.6558	1.0963	5.5503	2.1733	4.9073	5.2129	1.7593		6.5646	5.6837	5.4030	2.5031	2.5282	3.0836
H11	3.4525	4.5906	2.1823	6.0058	1.0952	6.4090	2.5032	2.5031	6.5639	6.5646		1.7770	1.7770	7.5038	6.1655	6.1650
H12	2.7812	3.6607	2.1851	4.9145	1.0941	5.0874	3.0836	2.5282	5.4014	5.6837	1.7770		1.7719	6.1655	4.9720	4.6446
H13	2.7814	3.6608	2.1852	4.9147	1.0941	5.0868	2.5281	3.0836	5.6831	5.4030	1.7770	1.7719		6.1650	4.6446	4.9701
H14	4.5906	3.4525	6.0058	2.1823	6.4090	1.0952	6.5639	6.5646	2.5032	2.5031	7.5038	6.1655	6.1650		1.7770	1.7770
H15	3.6607	2.7812	4.9145	2.1851	5.0874	1.0941	5.4014	5.6837	3.0836	2.5282	6.1655	4.9720	4.6446	1.7770		1.7719
H16	3.6608	2.7814	4.9147	2.1852	5.0868	1.0941	5.6831	5.4030	2.5281	3.0836	6.1650	4.6446	4.9701	1.7770	1.7719

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	179.180	C1	C3	C5	112.507
C1	C3	H7	109.160	C1	C3	H8	109.158
C2	C1	C3	179.180	C2	C4	C6	112.507
C2	C4	H9	109.160	C2	C4	H10	109.158
C3	C5	H11	110.336	C3	C5	H12	110.622
C3	C5	H13	110.623	C4	C6	H14	110.336
C4	C6	H15	110.622	C4	C6	H16	110.623
C5	C3	H7	109.563	C5	C3	H8	109.562
C6	C4	H9	109.563	C6	C4	H10	109.562
H7	C3	H8	106.720	H9	C4	H10	106.720
H11	C5	H12	108.523	H11	C5	H13	108.523
H12	C5	H13	108.140	H14	C6	H15	108.523
H14	C6	H16	108.523	H15	C6	H15	0.000

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

using model chemistry: wB97X-D/SDD

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	-0.024
2	C	-0.024
3	C	-0.417
4	C	-0.417
5	C	-0.618
6	C	-0.618
7	H	0.219
8	H	0.219
9	H	0.219
10	H	0.219
11	H	0.201
12	H	0.210
13	H	0.210
14	H	0.201
15	H	0.210
16	H	0.210

<r²>	275.260
(<r²>)^1/2	16.591

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

using model chemistry: wB97X-D/SDD

States and conformations

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