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	hartrees
Energy at 0K	-234.600281
Energy at 298.15K
HF Energy	-234.600281
Nuclear repulsion energy	207.665946

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3123	3003	0.00
2	A	3117	2998	9.01
3	A	3053	2935	0.00
4	A	3044	2927	29.99
5	A	3024	2908	24.65
6	A	2355	2265	0.00
7	A	1499	1441	1.60
8	A	1487	1430	0.00
9	A	1471	1415	5.53
10	A	1401	1347	4.66
11	A	1344	1292	0.05
12	A	1281	1232	0.00
13	A	1093	1051	0.00
14	A	1088	1046	1.54
15	A	998	960	0.07
16	A	784	754	0.00
17	A	698	671	0.08
18	A	424	407	6.84
19	A	408	392	0.00
20	A	222	214	0.00
21	A	88	85	1.92
22	A	16i	15i	0.00
23	B	3123	3003	49.48
24	B	3117	2997	53.39
25	B	3052	2934	15.00
26	B	3043	2926	30.03
27	B	3025	2909	28.68
28	B	1498	1441	3.75
29	B	1487	1430	14.25
30	B	1470	1413	0.74
31	B	1401	1347	0.00
32	B	1351	1299	30.93
33	B	1284	1235	0.01
34	B	1167	1122	0.78
35	B	1107	1065	1.13
36	B	1077	1035	4.85
37	B	930	894	1.28
38	B	784	753	3.91
39	B	566	544	0.66
40	B	280	270	4.73
41	B	219	210	0.17
42	B	154	148	4.82

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.602	-0.563
C2	-0.000	-0.602	-0.563
C3	0.000	2.058	-0.547
C4	-0.000	-2.058	-0.547
C5	-0.002	2.648	0.865
C6	0.002	-2.648	0.865
H7	0.875	2.422	-1.096
H8	-0.873	2.422	-1.098
H9	-0.875	-2.422	-1.096
H10	0.873	-2.422	-1.098
H11	-0.002	3.738	0.824
H12	-0.884	2.325	1.419
H13	0.879	2.326	1.421
H14	0.002	-3.738	0.824
H15	0.884	-2.325	1.419
H16	-0.879	-2.326	1.421

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
C1		1.2035	1.4568	2.6603	2.4948	3.5493	2.0888	2.0888	3.1927	3.1927	3.4295	2.7710	2.7711	4.5564	3.6436	3.6438
C2	1.2035		2.6603	1.4568	3.5493	2.4948	3.1927	3.1927	2.0888	2.0888	4.5564	3.6436	3.6438	3.4295	2.7710	2.7711
C3	1.4568	2.6603		4.1169	1.5303	4.9136	1.0947	1.0947	4.5980	4.5980	2.1687	2.1722	2.1723	5.9569	4.8852	4.8854
C4	2.6603	1.4568	4.1169		4.9136	1.5303	4.5980	4.5980	1.0947	1.0947	5.9569	4.8852	4.8854	2.1687	2.1722	2.1723
C5	2.4948	3.5493	1.5303	4.9136		5.2956	2.1597	2.1597	5.5055	5.5067	1.0914	1.0905	1.0905	6.3864	5.0818	5.0807
C6	3.5493	2.4948	4.9136	1.5303	5.2956		5.5055	5.5067	2.1597	2.1597	6.3864	5.0818	5.0807	1.0914	1.0905	1.0905
H7	2.0888	3.1927	1.0947	4.5980	2.1597	5.5055		1.7481	5.1505	4.8442	2.4876	3.0703	2.5188	6.5116	5.3724	5.6526
H8	2.0888	3.1927	1.0947	4.5980	2.1597	5.5067	1.7481		4.8442	5.1495	2.4875	2.5189	3.0703	6.5126	5.6535	5.3747
H9	3.1927	2.0888	4.5980	1.0947	5.5055	2.1597	5.1505	4.8442		1.7481	6.5116	5.3724	5.6526	2.4876	3.0703	2.5188
H10	3.1927	2.0888	4.5980	1.0947	5.5067	2.1597	4.8442	5.1495	1.7481		6.5126	5.6535	5.3747	2.4875	2.5189	3.0703
H11	3.4295	4.5564	2.1687	5.9569	1.0914	6.3864	2.4876	2.4875	6.5116	6.5126		1.7688	1.7688	7.4769	6.1570	6.1561
H12	2.7710	3.6436	2.1722	4.8852	1.0905	5.0818	3.0703	2.5189	5.3724	5.6535	1.7688		1.7632	6.1570	4.9756	4.6510
H13	2.7711	3.6438	2.1723	4.8854	1.0905	5.0807	2.5188	3.0703	5.6526	5.3747	1.7688	1.7632		6.1561	4.6510	4.9723
H14	4.5564	3.4295	5.9569	2.1687	6.3864	1.0914	6.5116	6.5126	2.4876	2.4875	7.4769	6.1570	6.1561		1.7688	1.7688
H15	3.6436	2.7710	4.8852	2.1722	5.0818	1.0905	5.3724	5.6535	3.0703	2.5189	6.1570	4.9756	4.6510	1.7688		1.7632
H16	3.6438	2.7711	4.8854	2.1723	5.0807	1.0905	5.6526	5.3747	2.5188	3.0703	6.1561	4.6510	4.9723	1.7688	1.7632

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	179.402	C1	C3	C5	113.250
C1	C3	H7	109.084	C1	C3	H8	109.082
C2	C1	C3	179.402	C2	C4	C6	113.250
C2	C4	H9	109.084	C2	C4	H10	109.082
C3	C5	H11	110.514	C3	C5	H12	110.845
C3	C5	H13	110.848	C4	C6	H14	110.514
C4	C6	H15	110.845	C4	C6	H16	110.848
C5	C3	H7	109.602	C5	C3	H8	109.602
C6	C4	H9	109.602	C6	C4	H10	109.602
H7	C3	H8	105.960	H9	C4	H10	105.960
H11	C5	H12	108.324	H11	C5	H13	108.323
H12	C5	H13	107.887	H14	C6	H15	108.324
H14	C6	H16	108.323	H15	C6	H15	0.000

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

using model chemistry: B3PW91/cc-pVTZ

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	-0.013
2	C	-0.013
3	C	-0.204
4	C	-0.204
5	C	-0.261
6	C	-0.261
7	H	0.100
8	H	0.100
9	H	0.100
10	H	0.100
11	H	0.088
12	H	0.096
13	H	0.096
14	H	0.088
15	H	0.096
16	H	0.096

<r²>	271.987
(<r²>)^1/2	16.492

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

using model chemistry: B3PW91/cc-pVTZ

States and conformations

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