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	hartrees
Energy at 0K	-234.265567
Energy at 298.15K
HF Energy	-234.265567
Nuclear repulsion energy	205.896120

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3079	3035	0.00
2	A	3072	3029	10.20
3	A	2995	2952	30.32
4	A	2986	2944	0.00
5	A	2956	2914	30.16
6	A	2297	2265	0.03
7	A	1489	1468	1.26
8	A	1475	1454	0.00
9	A	1458	1437	3.30
10	A	1382	1362	2.75
11	A	1320	1301	0.01
12	A	1256	1238	0.00
13	A	1068	1052	0.68
14	A	1068	1052	0.00
15	A	980	966	0.05
16	A	767	756	0.00
17	A	688	678	0.05
18	A	416	410	5.54
19	A	364	358	0.00
20	A	222	218	0.00
21	A	86	84	1.34
22	A	17i	16i	0.00
23	B	3079	3035	50.19
24	B	3072	3028	53.31
25	B	2994	2951	32.44
26	B	2986	2943	26.08
27	B	2956	2914	38.57
28	B	1488	1467	2.53
29	B	1476	1455	12.59
30	B	1456	1435	2.21
31	B	1382	1362	0.03
32	B	1324	1305	49.34
33	B	1261	1243	0.44
34	B	1157	1140	1.39
35	B	1090	1074	0.44
36	B	1053	1038	6.66
37	B	914	901	1.30
38	B	772	761	5.98
39	B	525	518	1.04
40	B	286	281	3.70
41	B	200	198	0.18
42	B	154	152	3.67

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.611	-0.576
C2	-0.000	-0.611	-0.576
C3	0.000	2.075	-0.552
C4	-0.000	-2.075	-0.552
C5	-0.001	2.658	0.877
C6	0.001	-2.658	0.877
H7	0.883	2.456	-1.102
H8	-0.882	2.456	-1.103
H9	-0.883	-2.456	-1.102
H10	0.882	-2.456	-1.103
H11	-0.001	3.760	0.844
H12	-0.892	2.326	1.434
H13	0.890	2.326	1.435
H14	0.001	-3.760	0.844
H15	0.892	-2.326	1.434
H16	-0.890	-2.326	1.435

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
C1		1.2225	1.4641	2.6865	2.5095	3.5771	2.1115	2.1115	3.2347	3.2346	3.4545	2.7886	2.7887	4.5965	3.6693	3.6694
C2	1.2225		2.6865	1.4641	3.5771	2.5095	3.2347	3.2346	2.1115	2.1115	4.5965	3.6693	3.6694	3.4545	2.7886	2.7887
C3	1.4641	2.6865		4.1503	1.5425	4.9436	1.1077	1.1077	4.6489	4.6488	2.1882	2.1913	2.1913	6.0002	4.9102	4.9103
C4	2.6865	1.4641	4.1503		4.9436	1.5425	4.6489	4.6488	1.1077	1.1077	6.0002	4.9102	4.9103	2.1882	2.1913	2.1913
C5	2.5095	3.5771	1.5425	4.9436		5.3152	2.1763	2.1763	5.5534	5.5539	1.1033	1.1023	1.1023	6.4181	5.0937	5.0932
C6	3.5771	2.5095	4.9436	1.5425	5.3152		5.5534	5.5539	2.1763	2.1763	6.4181	5.0937	5.0932	1.1033	1.1023	1.1023
H7	2.1115	3.2347	1.1077	4.6489	2.1763	5.5534		1.7650	5.2194	4.9116	2.5040	3.0981	2.5403	6.5732	5.4128	5.6962
H8	2.1115	3.2346	1.1077	4.6488	2.1763	5.5539	1.7650		4.9116	5.2189	2.5039	2.5403	3.0981	6.5736	5.6966	5.4137
H9	3.2347	2.1115	4.6489	1.1077	5.5534	2.1763	5.2194	4.9116		1.7650	6.5732	5.4128	5.6962	2.5040	3.0981	2.5403
H10	3.2346	2.1115	4.6488	1.1077	5.5539	2.1763	4.9116	5.2189	1.7650		6.5736	5.6966	5.4137	2.5039	2.5403	3.0981
H11	3.4545	4.5965	2.1882	6.0002	1.1033	6.4181	2.5040	2.5039	6.5732	6.5736		1.7888	1.7888	7.5209	6.1799	6.1795
H12	2.7886	3.6693	2.1913	4.9102	1.1023	5.0937	3.0981	2.5403	5.4128	5.6966	1.7888		1.7821	6.1799	4.9826	4.6523
H13	2.7887	3.6694	2.1913	4.9103	1.1023	5.0932	2.5403	3.0981	5.6962	5.4137	1.7888	1.7821		6.1795	4.6523	4.9813
H14	4.5965	3.4545	6.0002	2.1882	6.4181	1.1033	6.5732	6.5736	2.5040	2.5039	7.5209	6.1799	6.1795		1.7888	1.7888
H15	3.6693	2.7886	4.9102	2.1913	5.0937	1.1023	5.4128	5.6966	3.0981	2.5403	6.1799	4.9826	4.6523	1.7888		1.7821
H16	3.6694	2.7887	4.9103	2.1913	5.0932	1.1023	5.6962	5.4137	2.5403	3.0981	6.1795	4.6523	4.9813	1.7888	1.7821

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	179.050	C1	C3	C5	113.135
C1	C3	H7	109.594	C1	C3	H8	109.591
C2	C1	C3	179.050	C2	C4	C6	113.135
C2	C4	H9	109.594	C2	C4	H10	109.591
C3	C5	H11	110.493	C3	C5	H12	110.796
C3	C5	H13	110.797	C4	C6	H14	110.493
C4	C6	H15	110.796	C4	C6	H16	110.797
C5	C3	H7	109.309	C5	C3	H8	109.308
C6	C4	H9	109.309	C6	C4	H10	109.308
H7	C3	H8	105.629	H9	C4	H10	105.629
H11	C5	H12	108.394	H11	C5	H13	108.393
H12	C5	H13	107.874	H14	C6	H15	108.394
H14	C6	H16	108.393	H15	C6	H15	0.000

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

using model chemistry: PBEPBE/6-31G*

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	0.060
2	C	0.060
3	C	-0.441
4	C	-0.441
5	C	-0.476
6	C	-0.476
7	H	0.179
8	H	0.179
9	H	0.179
10	H	0.179
11	H	0.158
12	H	0.170
13	H	0.170
14	H	0.158
15	H	0.170
16	H	0.170

<r²>	275.220
(<r²>)^1/2	16.590

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

using model chemistry: PBEPBE/6-31G*

States and conformations

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