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	hartrees
Energy at 0K	-234.338656
Energy at 298.15K
HF Energy	-234.338656
Nuclear repulsion energy	207.339122

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3165	3020	0.00
2	A	3159	3015	8.98
3	A	3088	2947	0.00
4	A	3073	2933	29.27
5	A	3051	2912	27.52
6	A	2387	2278	0.02
7	A	1516	1447	1.29
8	A	1504	1435	0.00
9	A	1486	1418	3.91
10	A	1417	1352	3.56
11	A	1355	1294	0.16
12	A	1288	1230	0.00
13	A	1099	1049	0.89
14	A	1096	1046	0.00
15	A	1011	965	0.01
16	A	786	750	0.00
17	A	707	675	0.08
18	A	428	409	5.99
19	A	395	377	0.00
20	A	229	219	0.00
21	A	89	85	1.42
22	A	17i	17i	0.00
23	B	3165	3021	48.24
24	B	3159	3015	51.98
25	B	3088	2947	20.91
26	B	3073	2932	27.55
27	B	3052	2912	31.44
28	B	1516	1447	2.59
29	B	1505	1436	12.61
30	B	1484	1416	1.45
31	B	1416	1351	0.33
32	B	1366	1303	40.66
33	B	1292	1233	0.31
34	B	1180	1126	0.84
35	B	1114	1063	0.69
36	B	1088	1038	7.20
37	B	942	899	1.20
38	B	788	752	5.40
39	B	558	532	0.93
40	B	292	278	3.90
41	B	213	203	0.23
42	B	159	151	3.84

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.605	-0.570
C2	-0.000	-0.605	-0.570
C3	0.000	2.064	-0.548
C4	-0.000	-2.064	-0.548
C5	0.000	2.642	0.869
C6	-0.000	-2.642	0.869
H7	0.876	2.435	-1.097
H8	-0.876	2.435	-1.097
H9	-0.876	-2.435	-1.097
H10	0.876	-2.435	-1.097
H11	0.000	3.735	0.840
H12	-0.883	2.312	1.422
H13	0.884	2.312	1.422
H14	-0.000	-3.735	0.840
H15	0.883	-2.312	1.422
H16	-0.884	-2.312	1.422

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
C1		1.2100	1.4592	2.6691	2.4936	3.5511	2.0959	2.0959	3.2070	3.2069	3.4329	2.7682	2.7683	4.5633	3.6412	3.6414
C2	1.2100		2.6691	1.4592	3.5511	2.4936	3.2070	3.2069	2.0959	2.0959	4.5633	3.6412	3.6414	3.4329	2.7682	2.7683
C3	1.4592	2.6691		4.1281	1.5309	4.9146	1.0977	1.0977	4.6159	4.6158	2.1726	2.1741	2.1741	5.9631	4.8803	4.8804
C4	2.6691	1.4592	4.1281		4.9146	1.5309	4.6159	4.6158	1.0977	1.0977	5.9631	4.8803	4.8804	2.1726	2.1741	2.1741
C5	2.4936	3.5511	1.5309	4.9146		5.2831	2.1622	2.1622	5.5136	5.5136	1.0940	1.0932	1.0932	6.3768	5.0623	5.0624
C6	3.5511	2.4936	4.9146	1.5309	5.2831		5.5136	5.5136	2.1622	2.1622	6.3768	5.0623	5.0624	1.0940	1.0932	1.0932
H7	2.0959	3.2070	1.0977	4.6159	2.1622	5.5136		1.7518	5.1749	4.8693	2.4917	3.0751	2.5219	6.5256	5.3739	5.6547
H8	2.0959	3.2069	1.0977	4.6158	2.1622	5.5136	1.7518		4.8693	5.1748	2.4917	2.5220	3.0751	6.5256	5.6546	5.3740
H9	3.2070	2.0959	4.6159	1.0977	5.5136	2.1622	5.1749	4.8693		1.7518	6.5256	5.3739	5.6547	2.4917	3.0751	2.5219
H10	3.2069	2.0959	4.6158	1.0977	5.5136	2.1622	4.8693	5.1748	1.7518		6.5256	5.6546	5.3740	2.4917	2.5220	3.0751
H11	3.4329	4.5633	2.1726	5.9631	1.0940	6.3768	2.4917	2.4917	6.5256	6.5256		1.7733	1.7733	7.4703	6.1393	6.1394
H12	2.7682	3.6412	2.1741	4.8803	1.0932	5.0623	3.0751	2.5220	5.3739	5.6546	1.7733		1.7673	6.1393	4.9506	4.6246
H13	2.7683	3.6414	2.1741	4.8804	1.0932	5.0624	2.5219	3.0751	5.6547	5.3740	1.7733	1.7673		6.1394	4.6246	4.9510
H14	4.5633	3.4329	5.9631	2.1726	6.3768	1.0940	6.5256	6.5256	2.4917	2.4917	7.4703	6.1393	6.1394		1.7733	1.7733
H15	3.6412	2.7682	4.8803	2.1741	5.0623	1.0932	5.3739	5.6546	3.0751	2.5220	6.1393	4.9506	4.6246	1.7733		1.7673
H16	3.6414	2.7683	4.8804	2.1741	5.0624	1.0932	5.6547	5.3740	2.5219	3.0751	6.1394	4.6246	4.9510	1.7733	1.7673

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	179.174	C1	C3	C5	112.987
C1	C3	H7	109.294	C1	C3	H8	109.290
C2	C1	C3	179.174	C2	C4	C6	112.987
C2	C4	H9	109.294	C2	C4	H10	109.290
C3	C5	H11	110.619	C3	C5	H12	110.788
C3	C5	H13	110.788	C4	C6	H14	110.619
C4	C6	H15	110.788	C4	C6	H16	110.788
C5	C3	H7	109.577	C5	C3	H8	109.579
C6	C4	H9	109.577	C6	C4	H10	109.579
H7	C3	H8	105.865	H9	C4	H10	105.865
H11	C5	H12	108.341	H11	C5	H13	108.340
H12	C5	H13	107.865	H14	C6	H15	108.341
H14	C6	H16	108.340	H15	C6	H15	0.000

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

using model chemistry: HSEh1PBE/6-31G**

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	0.002
2	C	0.002
3	C	-0.342
4	C	-0.342
5	C	-0.384
6	C	-0.384
7	H	0.155
8	H	0.155
9	H	0.155
10	H	0.155
11	H	0.129
12	H	0.142
13	H	0.142
14	H	0.129
15	H	0.142
16	H	0.142

<r²>	271.842
(<r²>)^1/2	16.488

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

using model chemistry: HSEh1PBE/6-31G**

States and conformations

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