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	hartrees
Energy at 0K	-234.316452
Energy at 298.15K
HF Energy	-234.316452
Nuclear repulsion energy	206.329890

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3056	3024	0.00
2	A	3049	3017	12.38
3	A	2976	2945	35.32
4	A	2973	2942	0.00
5	A	2947	2916	35.15
6	A	2284	2260	0.03
7	A	1476	1461	1.54
8	A	1463	1448	0.00
9	A	1442	1427	5.20
10	A	1369	1355	6.74
11	A	1309	1296	0.18
12	A	1255	1242	0.00
13	A	1064	1053	0.00
14	A	1062	1051	0.82
15	A	976	966	0.14
16	A	762	754	0.00
17	A	685	678	0.10
18	A	416	412	7.12
19	A	376	372	0.00
20	A	223	220	0.00
21	A	84	84	1.73
22	A	8i	8i	0.00
23	B	3056	3024	64.74
24	B	3049	3017	66.08
25	B	2975	2944	39.15
26	B	2972	2941	25.11
27	B	2948	2917	37.16
28	B	1475	1460	5.34
29	B	1464	1448	18.03
30	B	1441	1426	0.87
31	B	1369	1355	0.05
32	B	1316	1302	36.51
33	B	1260	1247	0.35
34	B	1149	1137	1.30
35	B	1084	1073	0.52
36	B	1049	1039	6.12
37	B	910	901	1.46
38	B	766	758	4.84
39	B	532	527	0.66
40	B	282	279	4.09
41	B	204	202	0.15
42	B	152	150	4.95

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.608	-0.572
C2	-0.000	-0.608	-0.572
C3	0.000	2.069	-0.551
C4	-0.000	-2.069	-0.551
C5	-0.001	2.656	0.873
C6	0.001	-2.656	0.873
H7	0.881	2.445	-1.103
H8	-0.880	2.444	-1.104
H9	-0.881	-2.445	-1.103
H10	0.880	-2.444	-1.104
H11	-0.001	3.757	0.840
H12	-0.890	2.328	1.432
H13	0.888	2.329	1.433
H14	0.001	-3.757	0.840
H15	0.890	-2.328	1.432
H16	-0.888	-2.329	1.433

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
C1		1.2169	1.4612	2.6780	2.5062	3.5701	2.1046	2.1045	3.2217	3.2214	3.4508	2.7867	2.7871	4.5882	3.6649	3.6655
C2	1.2169		2.6780	1.4612	3.5701	2.5062	3.2217	3.2214	2.1046	2.1045	4.5882	3.6649	3.6655	3.4508	2.7867	2.7871
C3	1.4612	2.6780		4.1389	1.5398	4.9354	1.1054	1.1054	4.6323	4.6321	2.1869	2.1885	2.1885	5.9901	4.9053	4.9060
C4	2.6780	1.4612	4.1389		4.9354	1.5398	4.6323	4.6321	1.1054	1.1054	5.9901	4.9053	4.9060	2.1869	2.1885	2.1885
C5	2.5062	3.5701	1.5398	4.9354		5.3124	2.1742	2.1742	5.5406	5.5409	1.1012	1.1001	1.1000	6.4132	5.0942	5.0943
C6	3.5701	2.5062	4.9354	1.5398	5.3124		5.5406	5.5409	2.1742	2.1742	6.4132	5.0942	5.0943	1.1012	1.1001	1.1000
H7	2.1046	3.2217	1.1054	4.6323	2.1742	5.5406		1.7610	5.1970	4.8891	2.5055	3.0944	2.5387	6.5582	5.4044	5.6874
H8	2.1045	3.2214	1.1054	4.6321	2.1742	5.5409	1.7610		4.8891	5.1960	2.5053	2.5389	3.0944	6.5586	5.6871	5.4058
H9	3.2217	2.1046	4.6323	1.1054	5.5406	2.1742	5.1970	4.8891		1.7610	6.5582	5.4044	5.6874	2.5055	3.0944	2.5387
H10	3.2214	2.1045	4.6321	1.1054	5.5409	2.1742	4.8891	5.1960	1.7610		6.5586	5.6871	5.4058	2.5053	2.5389	3.0944
H11	3.4508	4.5882	2.1869	5.9901	1.1012	6.4132	2.5055	2.5053	6.5582	6.5586		1.7834	1.7833	7.5138	6.1785	6.1785
H12	2.7867	3.6649	2.1885	4.9053	1.1001	5.0942	3.0944	2.5389	5.4044	5.6871	1.7834		1.7773	6.1785	4.9850	4.6572
H13	2.7871	3.6655	2.1885	4.9060	1.1000	5.0943	2.5387	3.0944	5.6874	5.4058	1.7833	1.7773		6.1785	4.6572	4.9847
H14	4.5882	3.4508	5.9901	2.1869	6.4132	1.1012	6.5582	6.5586	2.5055	2.5053	7.5138	6.1785	6.1785		1.7834	1.7833
H15	3.6649	2.7867	4.9053	2.1885	5.0942	1.1001	5.4044	5.6871	3.0944	2.5389	6.1785	4.9850	4.6572	1.7834		1.7773
H16	3.6655	2.7871	4.9060	2.1885	5.0943	1.1000	5.6874	5.4058	2.5387	3.0944	6.1785	4.6572	4.9847	1.7833	1.7773

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	179.161	C1	C3	C5	113.239
C1	C3	H7	109.393	C1	C3	H8	109.382
C2	C1	C3	179.161	C2	C4	C6	113.239
C2	C4	H9	109.393	C2	C4	H10	109.382
C3	C5	H11	110.707	C3	C5	H12	110.901
C3	C5	H13	110.903	C4	C6	H14	110.707
C4	C6	H15	110.901	C4	C6	H16	110.903
C5	C3	H7	109.468	C5	C3	H8	109.468
C6	C4	H9	109.468	C6	C4	H10	109.468
H7	C3	H8	105.608	H9	C4	H10	105.608
H11	C5	H12	108.223	H11	C5	H13	108.221
H12	C5	H13	107.772	H14	C6	H15	108.223
H14	C6	H16	108.221	H15	C6	H15	0.000

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

using model chemistry: PBEPBE/6-311G*

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	0.065
2	C	0.065
3	C	-0.579
4	C	-0.579
5	C	-0.625
6	C	-0.625
7	H	0.240
8	H	0.240
9	H	0.240
10	H	0.240
11	H	0.212
12	H	0.224
13	H	0.224
14	H	0.212
15	H	0.224
16	H	0.224

<r²>	274.926
(<r²>)^1/2	16.581

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

using model chemistry: PBEPBE/6-311G*

States and conformations

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