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	hartrees
Energy at 0K	-234.542639
Energy at 298.15K
HF Energy	-234.542639
Nuclear repulsion energy	208.144467

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3153	3017	0.00
2	A	3147	3011	9.30
3	A	3085	2952	0.00
4	A	3069	2937	30.06
5	A	3053	2922	24.87
6	A	2380	2278	0.02
7	A	1509	1444	1.84
8	A	1497	1432	0.00
9	A	1482	1418	6.24
10	A	1410	1350	5.60
11	A	1353	1294	0.08
12	A	1289	1233	0.00
13	A	1099	1052	0.00
14	A	1095	1048	1.58
15	A	1008	964	0.07
16	A	786	752	0.00
17	A	702	672	0.18
18	A	426	408	7.93
19	A	415	397	0.00
20	A	226	216	0.00
21	A	89	86	2.07
22	A	17i	16i	0.00
23	B	3153	3017	50.92
24	B	3147	3011	55.77
25	B	3085	2952	14.33
26	B	3068	2936	29.56
27	B	3054	2922	28.41
28	B	1508	1443	4.43
29	B	1497	1433	16.02
30	B	1480	1416	0.86
31	B	1410	1349	0.12
32	B	1361	1303	30.75
33	B	1292	1236	0.01
34	B	1175	1124	0.59
35	B	1113	1065	1.08
36	B	1084	1038	5.25
37	B	938	898	1.18
38	B	786	752	3.26
39	B	571	546	0.96
40	B	285	273	4.93
41	B	221	211	0.13
42	B	155	148	5.44

Atom	x (Å)	y (Å)	z (Å)
C1	-0.000	0.601	-0.562
C2	0.000	-0.601	-0.562
C3	0.000	2.055	-0.546
C4	-0.000	-2.055	-0.546
C5	-0.001	2.638	0.864
C6	0.001	-2.638	0.864
H7	0.873	2.418	-1.093
H8	-0.872	2.418	-1.095
H9	-0.873	-2.418	-1.093
H10	0.872	-2.418	-1.095
H11	-0.001	3.727	0.826
H12	-0.882	2.315	1.415
H13	0.878	2.315	1.417
H14	0.001	-3.727	0.826
H15	0.882	-2.315	1.415
H16	-0.878	-2.315	1.417

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
C1		1.2017	1.4544	2.6561	2.4872	3.5394	2.0847	2.0846	3.1870	3.1870	3.4208	2.7618	2.7618	4.5452	3.6319	3.6319
C2	1.2017		2.6561	1.4544	3.5394	2.4872	3.1870	3.1870	2.0847	2.0846	4.5452	3.6319	3.6319	3.4208	2.7618	2.7618
C3	1.4544	2.6561		4.1103	1.5261	4.9009	1.0922	1.0922	4.5902	4.5902	2.1633	2.1665	2.1665	5.9429	4.8707	4.8707
C4	2.6561	1.4544	4.1103		4.9009	1.5261	4.5902	4.5902	1.0922	1.0922	5.9429	4.8707	4.8707	2.1633	2.1665	2.1665
C5	2.4872	3.5394	1.5261	4.9009		5.2769	2.1547	2.1547	5.4915	5.4923	1.0892	1.0883	1.0883	6.3655	5.0616	5.0607
C6	3.5394	2.4872	4.9009	1.5261	5.2769		5.4915	5.4923	2.1547	2.1547	6.3655	5.0616	5.0607	1.0892	1.0883	1.0883
H7	2.0847	3.1870	1.0922	4.5902	2.1547	5.4915		1.7454	5.1415	4.8359	2.4825	3.0632	2.5121	6.4965	5.3565	5.6362
H8	2.0846	3.1870	1.0922	4.5902	2.1547	5.4923	1.7454		4.8359	5.1409	2.4825	2.5121	3.0631	6.4972	5.6371	5.3580
H9	3.1870	2.0847	4.5902	1.0922	5.4915	2.1547	5.1415	4.8359		1.7454	6.4965	5.3565	5.6362	2.4825	3.0632	2.5121
H10	3.1870	2.0846	4.5902	1.0922	5.4923	2.1547	4.8359	5.1409	1.7454		6.4972	5.6371	5.3580	2.4825	2.5121	3.0631
H11	3.4208	4.5452	2.1633	5.9429	1.0892	6.3655	2.4825	2.4825	6.4965	6.4972		1.7653	1.7653	7.4539	6.1344	6.1337
H12	2.7618	3.6319	2.1665	4.8707	1.0883	5.0616	3.0632	2.5121	5.3565	5.6371	1.7653		1.7602	6.1344	4.9544	4.6298
H13	2.7618	3.6319	2.1665	4.8707	1.0883	5.0607	2.5121	3.0631	5.6362	5.3580	1.7653	1.7602		6.1337	4.6298	4.9518
H14	4.5452	3.4208	5.9429	2.1633	6.3655	1.0892	6.4965	6.4972	2.4825	2.4825	7.4539	6.1344	6.1337		1.7653	1.7653
H15	3.6319	2.7618	4.8707	2.1665	5.0616	1.0883	5.3565	5.6371	3.0632	2.5121	6.1344	4.9544	4.6298	1.7653		1.7602
H16	3.6319	2.7618	4.8707	2.1665	5.0607	1.0883	5.6362	5.3580	2.5121	3.0631	6.1337	4.6298	4.9518	1.7653	1.7602

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	179.369	C1	C3	C5	113.101
C1	C3	H7	109.063	C1	C3	H8	109.063
C2	C1	C3	179.369	C2	C4	C6	113.101
C2	C4	H9	109.063	C2	C4	H10	109.063
C3	C5	H11	110.505	C3	C5	H12	110.816
C3	C5	H13	110.816	C4	C6	H14	110.505
C4	C6	H15	110.816	C4	C6	H16	110.816
C5	C3	H7	109.646	C5	C3	H8	109.646
C6	C4	H9	109.646	C6	C4	H10	109.646
H7	C3	H8	106.079	H9	C4	H10	106.079
H11	C5	H12	108.334	H11	C5	H13	108.333
H12	C5	H13	107.940	H14	C6	H15	108.334
H14	C6	H16	108.333	H15	C6	H15	0.000

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

using model chemistry: B1B95/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	0.079
2	C	0.079
3	C	-0.390
4	C	-0.390
5	C	-0.348
6	C	-0.348
7	H	0.144
8	H	0.144
9	H	0.144
10	H	0.144
11	H	0.127
12	H	0.122
13	H	0.122
14	H	0.127
15	H	0.122
16	H	0.122

<r²>	270.726
(<r²>)^1/2	16.454

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

using model chemistry: B1B95/TZVP

States and conformations

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