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	hartrees
Energy at 0K	-234.403608
Energy at 298.15K
HF Energy	-234.403608
Nuclear repulsion energy	207.827553

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3142	3016	0.00
2	A	3136	3011	8.75
3	A	3074	2951	0.00
4	A	3058	2936	29.75
5	A	3042	2921	23.55
6	A	2374	2279	0.02
7	A	1503	1443	1.96
8	A	1491	1432	0.00
9	A	1477	1418	6.91
10	A	1408	1352	6.69
11	A	1351	1297	0.18
12	A	1287	1235	0.00
13	A	1098	1054	0.00
14	A	1095	1052	1.59
15	A	1008	967	0.09
16	A	787	756	0.00
17	A	703	675	0.17
18	A	429	412	7.97
19	A	413	397	0.00
20	A	226	217	0.00
21	A	89	85	2.14
22	A	19i	19i	0.00
23	B	3142	3017	48.27
24	B	3136	3011	54.13
25	B	3073	2950	13.44
26	B	3057	2935	28.39
27	B	3043	2922	29.08
28	B	1503	1443	5.00
29	B	1492	1433	17.34
30	B	1475	1416	0.76
31	B	1407	1351	0.25
32	B	1360	1306	30.06
33	B	1289	1238	0.02
34	B	1175	1128	0.70
35	B	1112	1068	1.14
36	B	1085	1041	5.58
37	B	938	901	1.29
38	B	787	756	3.61
39	B	572	549	1.01
40	B	286	274	5.06
41	B	221	212	0.13
42	B	155	148	5.59

Atom	x (Å)	y (Å)	z (Å)
C1	-0.000	0.602	-0.564
C2	0.000	-0.602	-0.564
C3	0.000	2.057	-0.547
C4	-0.000	-2.057	-0.547
C5	-0.002	2.641	0.865
C6	0.002	-2.641	0.865
H7	0.876	2.422	-1.095
H8	-0.874	2.422	-1.097
H9	-0.876	-2.422	-1.095
H10	0.874	-2.422	-1.097
H11	-0.002	3.732	0.829
H12	-0.885	2.316	1.418
H13	0.880	2.316	1.420
H14	0.002	-3.732	0.829
H15	0.885	-2.316	1.418
H16	-0.880	-2.316	1.420

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
C1		1.2038	1.4554	2.6592	2.4901	3.5438	2.0881	2.0881	3.1923	3.1923	3.4265	2.7660	2.7662	4.5527	3.6368	3.6371
C2	1.2038		2.6592	1.4554	3.5438	2.4901	3.1923	3.1923	2.0881	2.0881	4.5527	3.6368	3.6371	3.4265	2.7660	2.7662
C3	1.4554	2.6592		4.1144	1.5281	4.9057	1.0954	1.0954	4.5965	4.5965	2.1677	2.1707	2.1707	5.9509	4.8753	4.8756
C4	2.6592	1.4554	4.1144		4.9057	1.5281	4.5965	4.5965	1.0954	1.0954	5.9509	4.8753	4.8756	2.1677	2.1707	2.1707
C5	2.4901	3.5438	1.5281	4.9057		5.2816	2.1588	2.1588	5.4987	5.4998	1.0922	1.0913	1.0913	6.3733	5.0656	5.0648
C6	3.5438	2.4901	4.9057	1.5281	5.2816		5.4987	5.4998	2.1588	2.1588	6.3733	5.0656	5.0648	1.0922	1.0913	1.0913
H7	2.0881	3.1923	1.0954	4.5965	2.1588	5.4987		1.7500	5.1503	4.8434	2.4877	3.0702	2.5174	6.5067	5.3629	5.6442
H8	2.0881	3.1923	1.0954	4.5965	2.1588	5.4998	1.7500		4.8434	5.1494	2.4876	2.5176	3.0702	6.5077	5.6450	5.3652
H9	3.1923	2.0881	4.5965	1.0954	5.4987	2.1588	5.1503	4.8434		1.7500	6.5067	5.3629	5.6442	2.4877	3.0702	2.5174
H10	3.1923	2.0881	4.5965	1.0954	5.4998	2.1588	4.8434	5.1494	1.7500		6.5077	5.6450	5.3652	2.4876	2.5176	3.0702
H11	3.4265	4.5527	2.1677	5.9509	1.0922	6.3733	2.4877	2.4876	6.5067	6.5077		1.7702	1.7702	7.4649	6.1413	6.1407
H12	2.7660	3.6368	2.1707	4.8753	1.0913	5.0656	3.0702	2.5176	5.3629	5.6450	1.7702		1.7649	6.1413	4.9582	4.6321
H13	2.7662	3.6371	2.1707	4.8756	1.0913	5.0648	2.5174	3.0702	5.6442	5.3652	1.7702	1.7649		6.1407	4.6321	4.9557
H14	4.5527	3.4265	5.9509	2.1677	6.3733	1.0922	6.5067	6.5077	2.4877	2.4876	7.4649	6.1413	6.1407		1.7702	1.7702
H15	3.6368	2.7660	4.8753	2.1707	5.0656	1.0913	5.3629	5.6450	3.0702	2.5176	6.1413	4.9582	4.6321	1.7702		1.7649
H16	3.6371	2.7662	4.8756	2.1707	5.0648	1.0913	5.6442	5.3652	2.5174	3.0702	6.1407	4.6321	4.9557	1.7702	1.7649

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	179.321	C1	C3	C5	113.130
C1	C3	H7	109.076	C1	C3	H8	109.072
C2	C1	C3	179.321	C2	C4	C6	113.130
C2	C4	H9	109.076	C2	C4	H10	109.072
C3	C5	H11	110.535	C3	C5	H12	110.821
C3	C5	H13	110.824	C4	C6	H14	110.535
C4	C6	H15	110.821	C4	C6	H16	110.824
C5	C3	H7	109.643	C5	C3	H8	109.643
C6	C4	H9	109.643	C6	C4	H10	109.643
H7	C3	H8	106.028	H9	C4	H10	106.028
H11	C5	H12	108.325	H11	C5	H13	108.324
H12	C5	H13	107.914	H14	C6	H15	108.325
H14	C6	H16	108.324	H15	C6	H15	0.000

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

using model chemistry: HSEh1PBE/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	-0.394
4	C	-0.394
5	C	-0.356
6	C	-0.356
7	H	0.145
8	H	0.145
9	H	0.145
10	H	0.145
11	H	0.131
12	H	0.125
13	H	0.125
14	H	0.131
15	H	0.125
16	H	0.125

	x	y	z
x	7.988	-0.001	0.000
y	-0.001	14.623	0.000
z	0.000	0.000	8.795

<r²>	271.382
(<r²>)^1/2	16.474

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

using model chemistry: HSEh1PBE/TZVP

States and conformations

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