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	hartrees
Energy at 0K	-234.623517
Energy at 298.15K
HF Energy	-234.623517
Nuclear repulsion energy	207.814489

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3147	3003	0.00
2	A	3141	2997	9.34
3	A	3080	2938	0.00
4	A	3064	2923	29.06
5	A	3049	2908	24.26
6	A	2377	2268	0.02
7	A	1510	1440	1.98
8	A	1498	1429	0.00
9	A	1483	1415	6.75
10	A	1413	1348	6.15
11	A	1355	1293	0.14
12	A	1291	1232	0.00
13	A	1102	1051	0.00
14	A	1097	1047	1.66
15	A	1008	961	0.10
16	A	790	753	0.00
17	A	703	671	0.18
18	A	428	409	7.87
19	A	414	395	0.00
20	A	226	216	0.00
21	A	89	85	2.16
22	A	19i	19i	0.00
23	B	3147	3003	49.31
24	B	3141	2996	54.00
25	B	3079	2938	13.80
26	B	3063	2922	29.42
27	B	3049	2909	28.17
28	B	1509	1440	4.73
29	B	1498	1429	16.59
30	B	1482	1414	0.79
31	B	1413	1348	0.19
32	B	1363	1300	30.97
33	B	1294	1234	0.02
34	B	1175	1121	0.41
35	B	1116	1065	1.19
36	B	1086	1036	5.46
37	B	938	895	1.22
38	B	790	753	3.65
39	B	573	546	1.01
40	B	285	272	4.96
41	B	222	212	0.14
42	B	155	148	5.60

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.601	-0.562
C2	-0.000	-0.601	-0.562
C3	0.000	2.057	-0.547
C4	-0.000	-2.057	-0.547
C5	-0.002	2.645	0.864
C6	0.002	-2.645	0.864
H7	0.875	2.420	-1.095
H8	-0.873	2.420	-1.097
H9	-0.875	-2.420	-1.095
H10	0.873	-2.420	-1.097
H11	-0.002	3.736	0.823
H12	-0.884	2.323	1.418
H13	0.879	2.323	1.420
H14	0.002	-3.736	0.823
H15	0.884	-2.323	1.418
H16	-0.879	-2.323	1.420

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
C1		1.2029	1.4560	2.6589	2.4921	3.5460	2.0872	2.0872	3.1904	3.1904	3.4266	2.7683	2.7684	4.5528	3.6403	3.6405
C2	1.2029		2.6589	1.4560	3.5460	2.4921	3.1904	3.1904	2.0872	2.0872	4.5528	3.6403	3.6405	3.4266	2.7683	2.7684
C3	1.4560	2.6589		4.1148	1.5286	4.9097	1.0942	1.0942	4.5949	4.5949	2.1665	2.1706	2.1706	5.9528	4.8814	4.8816
C4	2.6589	1.4560	4.1148		4.9097	1.5286	4.5949	4.5949	1.0942	1.0942	5.9528	4.8814	4.8816	2.1665	2.1706	2.1706
C5	2.4921	3.5460	1.5286	4.9097		5.2903	2.1581	2.1581	5.5006	5.5017	1.0911	1.0902	1.0902	6.3808	5.0767	5.0757
C6	3.5460	2.4921	4.9097	1.5286	5.2903		5.5006	5.5017	2.1581	2.1581	6.3808	5.0767	5.0757	1.0911	1.0902	1.0902
H7	2.0872	3.1904	1.0942	4.5949	2.1581	5.5006		1.7483	5.1465	4.8400	2.4859	3.0686	2.5167	6.5064	5.3674	5.6478
H8	2.0872	3.1904	1.0942	4.5949	2.1581	5.5017	1.7483		4.8400	5.1456	2.4858	2.5167	3.0686	6.5073	5.6487	5.3696
H9	3.1904	2.0872	4.5949	1.0942	5.5006	2.1581	5.1465	4.8400		1.7483	6.5064	5.3674	5.6478	2.4859	3.0686	2.5167
H10	3.1904	2.0872	4.5949	1.0942	5.5017	2.1581	4.8400	5.1456	1.7483		6.5073	5.6487	5.3696	2.4858	2.5167	3.0686
H11	3.4266	4.5528	2.1665	5.9528	1.0911	6.3808	2.4859	2.4858	6.5064	6.5073		1.7682	1.7682	7.4710	6.1516	6.1508
H12	2.7683	3.6403	2.1706	4.8814	1.0902	5.0767	3.0686	2.5167	5.3674	5.6487	1.7682		1.7632	6.1516	4.9709	4.6461
H13	2.7684	3.6405	2.1706	4.8816	1.0902	5.0757	2.5167	3.0686	5.6478	5.3696	1.7682	1.7632		6.1508	4.6461	4.9679
H14	4.5528	3.4266	5.9528	2.1665	6.3808	1.0911	6.5064	6.5073	2.4859	2.4858	7.4710	6.1516	6.1508		1.7682	1.7682
H15	3.6403	2.7683	4.8814	2.1706	5.0767	1.0902	5.3674	5.6487	3.0686	2.5167	6.1516	4.9709	4.6461	1.7682		1.7632
H16	3.6405	2.7684	4.8816	2.1706	5.0757	1.0902	5.6478	5.3696	2.5167	3.0686	6.1508	4.6461	4.9679	1.7682	1.7632

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	179.411	C1	C3	C5	113.202
C1	C3	H7	109.039	C1	C3	H8	109.038
C2	C1	C3	179.411	C2	C4	C6	113.202
C2	C4	H9	109.039	C2	C4	H10	109.038
C3	C5	H11	110.471	C3	C5	H12	110.849
C3	C5	H13	110.852	C4	C6	H14	110.471
C4	C6	H15	110.849	C4	C6	H16	110.852
C5	C3	H7	109.628	C5	C3	H8	109.628
C6	C4	H9	109.628	C6	C4	H10	109.628
H7	C3	H8	106.055	H9	C4	H10	106.055
H11	C5	H12	108.317	H11	C5	H13	108.316
H12	C5	H13	107.937	H14	C6	H15	108.317
H14	C6	H16	108.316	H15	C6	H15	0.000

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

using model chemistry: mPW1PW91/TZVP

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	0.076
2	C	0.076
3	C	-0.383
4	C	-0.383
5	C	-0.346
6	C	-0.346
7	H	0.141
8	H	0.141
9	H	0.141
10	H	0.141
11	H	0.127
12	H	0.121
13	H	0.121
14	H	0.127
15	H	0.121
16	H	0.121

	x	y	z
x	7.917	-0.001	0.000
y	-0.001	14.491	0.000
z	0.000	0.000	8.710

<r²>	271.619
(<r²>)^1/2	16.481

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

using model chemistry: mPW1PW91/TZVP

States and conformations

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