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	hartrees
Energy at 0K	-234.416006
Energy at 298.15K	-234.407906
HF Energy	-234.626133
Nuclear repulsion energy	207.095140

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3122	3012	0.00
2	A	3116	3007	9.95
3	A	3043	2936	29.17
4	A	3042	2936	0.00
5	A	3016	2910	28.93
6	A	2367	2284	0.02
7	A	1506	1454	1.03
8	A	1493	1441	0.00
9	A	1478	1427	2.66
10	A	1407	1357	1.14
11	A	1351	1303	0.12
12	A	1284	1239	0.00
13	A	1095	1057	0.00
14	A	1088	1050	1.27
15	A	989	955	0.03
16	A	784	757	0.00
17	A	694	670	0.08
18	A	424	409	5.30
19	A	394	380	0.00
20	A	226	218	0.00
21	A	89	86	1.31
22	A	18i	18i	0.00
23	B	3122	3013	53.49
24	B	3115	3006	56.75
25	B	3042	2936	29.44
26	B	3042	2935	23.55
27	B	3016	2910	34.67
28	B	1506	1453	1.00
29	B	1494	1442	9.03
30	B	1476	1425	2.69
31	B	1406	1357	0.72
32	B	1351	1303	47.40
33	B	1287	1242	0.04
34	B	1164	1123	0.23
35	B	1114	1075	0.81
36	B	1072	1034	3.83
37	B	924	892	0.32
38	B	786	759	3.13
39	B	556	536	0.55
40	B	285	275	3.64
41	B	215	208	0.17
42	B	156	151	3.40

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.602	-0.572
C2	-0.000	-0.602	-0.572
C3	0.000	2.062	-0.551
C4	-0.000	-2.062	-0.551
C5	-0.001	2.646	0.874
C6	0.001	-2.646	0.874
H7	0.876	2.436	-1.097
H8	-0.875	2.436	-1.099
H9	-0.876	-2.436	-1.097
H10	0.875	-2.436	-1.099
H11	-0.001	3.739	0.840
H12	-0.886	2.317	1.427
H13	0.882	2.318	1.428
H14	0.001	-3.739	0.840
H15	0.886	-2.317	1.427
H16	-0.882	-2.318	1.428

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
C1		1.2049	1.4598	2.6646	2.5030	3.5553	2.0989	2.0989	3.2057	3.2057	3.4400	2.7787	2.7788	4.5656	3.6477	3.6478
C2	1.2049		2.6646	1.4598	3.5553	2.5030	3.2057	3.2057	2.0989	2.0989	4.5656	3.6477	3.6478	3.4400	2.7787	2.7788
C3	1.4598	2.6646		4.1242	1.5397	4.9186	1.0979	1.0979	4.6152	4.6152	2.1790	2.1821	2.1821	5.9658	4.8864	4.8865
C4	2.6646	1.4598	4.1242		4.9186	1.5397	4.6152	4.6152	1.0979	1.0979	5.9658	4.8864	4.8865	2.1790	2.1821	2.1821
C5	2.5030	3.5553	1.5397	4.9186		5.2911	2.1672	2.1672	5.5202	5.5211	1.0943	1.0935	1.0935	6.3850	5.0719	5.0711
C6	3.5553	2.5030	4.9186	1.5397	5.2911		5.5202	5.5211	2.1672	2.1672	6.3850	5.0719	5.0711	1.0943	1.0935	1.0935
H7	2.0989	3.2057	1.0979	4.6152	2.1672	5.5202		1.7511	5.1779	4.8725	2.4938	3.0800	2.5279	6.5310	5.3820	5.6627
H8	2.0989	3.2057	1.0979	4.6152	2.1672	5.5211	1.7511		4.8725	5.1772	2.4938	2.5279	3.0800	6.5317	5.6634	5.3836
H9	3.2057	2.0989	4.6152	1.0979	5.5202	2.1672	5.1779	4.8725		1.7511	6.5310	5.3820	5.6627	2.4938	3.0800	2.5279
H10	3.2057	2.0989	4.6152	1.0979	5.5211	2.1672	4.8725	5.1772	1.7511		6.5317	5.6634	5.3836	2.4938	2.5279	3.0800
H11	3.4400	4.5656	2.1790	5.9658	1.0943	6.3850	2.4938	2.4938	6.5310	6.5317		1.7743	1.7743	7.4786	6.1495	6.1488
H12	2.7787	3.6477	2.1821	4.8864	1.0935	5.0719	3.0800	2.5279	5.3820	5.6634	1.7743		1.7680	6.1495	4.9620	4.6351
H13	2.7788	3.6478	2.1821	4.8865	1.0935	5.0711	2.5279	3.0800	5.6627	5.3836	1.7743	1.7680		6.1488	4.6351	4.9596
H14	4.5656	3.4400	5.9658	2.1790	6.3850	1.0943	6.5310	6.5317	2.4938	2.4938	7.4786	6.1495	6.1488		1.7743	1.7743
H15	3.6477	2.7787	4.8864	2.1821	5.0719	1.0935	5.3820	5.6634	3.0800	2.5279	6.1495	4.9620	4.6351	1.7743		1.7680
H16	3.6478	2.7788	4.8865	2.1821	5.0711	1.0935	5.6627	5.3836	2.5279	3.0800	6.1488	4.6351	4.9596	1.7743	1.7680

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	179.174	C1	C3	C5	113.095
C1	C3	H7	109.486	C1	C3	H8	109.485
C2	C1	C3	179.174	C2	C4	C6	113.095
C2	C4	H9	109.486	C2	C4	H10	109.485
C3	C5	H11	110.498	C3	C5	H12	110.788
C3	C5	H13	110.789	C4	C6	H14	110.498
C4	C6	H15	110.788	C4	C6	H16	110.789
C5	C3	H7	109.364	C5	C3	H8	109.363
C6	C4	H9	109.364	C6	C4	H10	109.363
H7	C3	H8	105.787	H9	C4	H10	105.787
H11	C5	H12	108.391	H11	C5	H13	108.391
H12	C5	H13	107.889	H14	C6	H15	108.391
H14	C6	H16	108.391	H15	C6	H15	0.000

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

using model chemistry: G4

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	0.059
2	C	0.059
3	C	-0.310
4	C	-0.310
5	C	-0.362
6	C	-0.362
7	H	0.125
8	H	0.125
9	H	0.125
10	H	0.125
11	H	0.112
12	H	0.126
13	H	0.126
14	H	0.112
15	H	0.126
16	H	0.126

<r²>	272.540
(<r²>)^1/2	16.509

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

using model chemistry: G4

States and conformations

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