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	hartrees
Energy at 0K	-233.346751
Energy at 298.15K
HF Energy	-233.346751
Nuclear repulsion energy	206.373236

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3133	3025	0.00
2	A	3120	3013	12.14
3	A	3064	2959	0.00
4	A	3051	2947	23.46
5	A	3033	2929	28.80
6	A	2350	2270	0.24
7	A	1571	1517	1.16
8	A	1563	1509	0.00
9	A	1537	1485	5.36
10	A	1454	1404	6.37
11	A	1369	1322	0.59
12	A	1330	1284	0.00
13	A	1133	1094	0.00
14	A	1112	1073	0.28
15	A	967	934	0.45
16	A	798	771	0.00
17	A	683	660	0.22
18	A	434	419	6.95
19	A	432	417	0.14
20	A	230	222	0.00
21	A	89	86	1.94
22	A	18i	17i	0.00
23	B	3133	3026	57.29
24	B	3119	3012	57.43
25	B	3063	2958	17.96
26	B	3050	2946	36.88
27	B	3033	2929	19.57
28	B	1570	1516	4.60
29	B	1564	1510	13.61
30	B	1536	1483	0.51
31	B	1454	1404	0.23
32	B	1360	1313	30.11
33	B	1334	1288	0.64
34	B	1162	1122	9.61
35	B	1148	1108	1.04
36	B	1073	1036	5.53
37	B	913	882	0.38
38	B	802	774	7.94
39	B	581	561	1.26
40	B	287	277	4.67
41	B	223	216	0.31
42	B	159	154	5.01

Atom	x (Å)	y (Å)	z (Å)
C1	-0.000	0.607	-0.590
C2	0.000	-0.607	-0.590
C3	0.000	2.076	-0.563
C4	-0.000	-2.076	-0.563
C5	-0.002	2.621	0.894
C6	0.002	-2.621	0.894
H7	0.887	2.453	-1.093
H8	-0.885	2.453	-1.095
H9	-0.887	-2.453	-1.093
H10	0.885	-2.453	-1.095
H11	-0.002	3.718	0.888
H12	-0.893	2.269	1.425
H13	0.887	2.269	1.427
H14	0.002	-3.718	0.888
H15	0.893	-2.269	1.425
H16	-0.887	-2.269	1.427

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
C1		1.2138	1.4696	2.6832	2.5021	3.5530	2.1089	2.1089	3.2253	3.2254	3.4449	2.7601	2.7602	4.5710	3.6229	3.6230
C2	1.2138		2.6832	1.4696	3.5530	2.5021	3.2253	3.2254	2.1089	2.1089	4.5710	3.6229	3.6230	3.4449	2.7601	2.7602
C3	1.4696	2.6832		4.1524	1.5551	4.9182	1.0997	1.0997	4.6456	4.6457	2.1913	2.1872	2.1873	5.9735	4.8604	4.8605
C4	2.6832	1.4696	4.1524		4.9182	1.5551	4.6456	4.6457	1.0997	1.0997	5.9735	4.8604	4.8605	2.1913	2.1872	2.1873
C5	2.5021	3.5530	1.5551	4.9182		5.2427	2.1828	2.1828	5.5207	5.5222	1.0970	1.0953	1.0954	6.3397	4.9994	4.9980
C6	3.5530	2.5021	4.9182	1.5551	5.2427		5.5207	5.5222	2.1828	2.1828	6.3397	4.9994	4.9980	1.0970	1.0953	1.0954
H7	2.1089	3.2253	1.0997	4.6456	2.1828	5.5207		1.7721	5.2169	4.9063	2.5130	3.0885	2.5268	6.5417	5.3508	5.6384
H8	2.1089	3.2254	1.0997	4.6457	2.1828	5.5222	1.7721		4.9063	5.2161	2.5129	2.5268	3.0885	6.5429	5.6398	5.3534
H9	3.2253	2.1089	4.6456	1.0997	5.5207	2.1828	5.2169	4.9063		1.7721	6.5417	5.3508	5.6384	2.5130	3.0885	2.5268
H10	3.2254	2.1089	4.6457	1.0997	5.5222	2.1828	4.9063	5.2161	1.7721		6.5429	5.6398	5.3534	2.5129	2.5268	3.0885
H11	3.4449	4.5710	2.1913	5.9735	1.0970	6.3397	2.5130	2.5129	6.5417	6.5429		1.7841	1.7841	7.4367	6.0772	6.0760
H12	2.7601	3.6229	2.1872	4.8604	1.0953	4.9994	3.0885	2.5268	5.3508	5.6398	1.7841		1.7799	6.0772	4.8758	4.5372
H13	2.7602	3.6230	2.1873	4.8605	1.0954	4.9980	2.5268	3.0885	5.6384	5.3534	1.7841	1.7799		6.0760	4.5372	4.8718
H14	4.5710	3.4449	5.9735	2.1913	6.3397	1.0970	6.5417	6.5429	2.5130	2.5129	7.4367	6.0772	6.0760		1.7841	1.7841
H15	3.6229	2.7601	4.8604	2.1872	4.9994	1.0953	5.3508	5.6398	3.0885	2.5268	6.0772	4.8758	4.5372	1.7841		1.7799
H16	3.6230	2.7602	4.8605	2.1873	4.9980	1.0954	5.6384	5.3534	2.5268	3.0885	6.0760	4.5372	4.8718	1.7841	1.7799

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	178.926	C1	C3	C5	111.594
C1	C3	H7	109.489	C1	C3	H8	109.490
C2	C1	C3	178.926	C2	C4	C6	111.594
C2	C4	H9	109.489	C2	C4	H10	109.490
C3	C5	H11	110.231	C3	C5	H12	110.011
C3	C5	H13	110.013	C4	C6	H14	110.231
C4	C6	H15	110.011	C4	C6	H16	110.013
C5	C3	H7	109.409	C5	C3	H8	109.409
C6	C4	H9	109.409	C6	C4	H10	109.409
H7	C3	H8	107.352	H9	C4	H10	107.352
H11	C5	H12	108.935	H11	C5	H13	108.935
H12	C5	H13	108.680	H14	C6	H15	108.935
H14	C6	H16	108.935	H15	C6	H15	0.000

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

using model chemistry: TPSSh/3-21G*

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	-0.000
2	C	-0.000
3	C	-0.537
4	C	-0.537
5	C	-0.570
6	C	-0.570
7	H	0.240
8	H	0.240
9	H	0.240
10	H	0.240
11	H	0.199
12	H	0.214
13	H	0.214
14	H	0.199
15	H	0.214
16	H	0.214

<r²>	272.036
(<r²>)^1/2	16.494

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

using model chemistry: TPSSh/3-21G*

States and conformations

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