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	hartrees
Energy at 0K	-234.604839
Energy at 298.15K
HF Energy	-234.604839
Nuclear repulsion energy	207.677915

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3145	3009	0.00
2	A	3139	3003	9.86
3	A	3078	2945	0.00
4	A	3061	2929	30.24
5	A	3046	2914	28.76
6	A	2375	2272	0.01
7	A	1508	1443	1.64
8	A	1496	1431	0.00
9	A	1480	1416	5.56
10	A	1409	1348	5.76
11	A	1352	1294	0.30
12	A	1289	1233	0.00
13	A	1098	1051	0.00
14	A	1096	1049	1.27
15	A	1007	964	0.06
16	A	787	753	0.00
17	A	703	673	0.12
18	A	427	409	7.26
19	A	408	390	0.00
20	A	227	217	0.00
21	A	89	85	1.85
22	A	23i	22i	0.00
23	B	3146	3009	56.40
24	B	3139	3003	58.89
25	B	3077	2944	17.57
26	B	3061	2928	31.23
27	B	3047	2915	28.80
28	B	1507	1442	4.46
29	B	1496	1431	16.11
30	B	1479	1415	0.90
31	B	1409	1348	0.36
32	B	1362	1303	32.36
33	B	1292	1236	0.13
34	B	1177	1126	0.62
35	B	1114	1066	1.05
36	B	1085	1038	5.91
37	B	938	898	1.27
38	B	788	754	4.44
39	B	566	542	0.78
40	B	286	274	4.38
41	B	218	209	0.18
42	B	155	148	5.10

Atom	x (Å)	y (Å)	z (Å)
C1	-0.000	0.602	-0.565
C2	0.000	-0.602	-0.565
C3	0.001	2.059	-0.548
C4	-0.001	-2.059	-0.548
C5	-0.000	2.642	0.867
C6	0.000	-2.642	0.867
H7	0.876	2.423	-1.096
H8	-0.874	2.424	-1.097
H9	-0.876	-2.423	-1.096
H10	0.874	-2.424	-1.097
H11	-0.000	3.734	0.833
H12	-0.883	2.316	1.419
H13	0.882	2.316	1.420
H14	0.000	-3.734	0.833
H15	0.883	-2.316	1.419
H16	-0.882	-2.316	1.420

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
C1		1.2039	1.4576	2.6615	2.4926	3.5461	2.0895	2.0894	3.1937	3.1940	3.4295	2.7664	2.7669	4.5554	3.6372	3.6375
C2	1.2039		2.6615	1.4576	3.5461	2.4926	3.1937	3.1940	2.0895	2.0894	4.5554	3.6372	3.6375	3.4295	2.7664	2.7669
C3	1.4576	2.6615		4.1189	1.5304	4.9099	1.0950	1.0950	4.6002	4.6003	2.1703	2.1717	2.1718	5.9554	4.8775	4.8780
C4	2.6615	1.4576	4.1189		4.9099	1.5304	4.6002	4.6003	1.0950	1.0950	5.9554	4.8775	4.8780	2.1703	2.1717	2.1718
C5	2.4926	3.5461	1.5304	4.9099		5.2843	2.1610	2.1610	5.5025	5.5031	1.0920	1.0911	1.0911	6.3758	5.0659	5.0659
C6	3.5461	2.4926	4.9099	1.5304	5.2843		5.5025	5.5031	2.1610	2.1610	6.3758	5.0659	5.0659	1.0920	1.0911	1.0911
H7	2.0895	3.1937	1.0950	4.6002	2.1610	5.5025		1.7501	5.1530	4.8466	2.4914	3.0712	2.5186	6.5110	5.3649	5.6461
H8	2.0894	3.1940	1.0950	4.6003	2.1610	5.5031	1.7501		4.8466	5.1528	2.4911	2.5189	3.0712	6.5116	5.6462	5.3664
H9	3.1937	2.0895	4.6002	1.0950	5.5025	2.1610	5.1530	4.8466		1.7501	6.5110	5.3649	5.6461	2.4914	3.0712	2.5186
H10	3.1940	2.0894	4.6003	1.0950	5.5031	2.1610	4.8466	5.1528	1.7501		6.5116	5.6462	5.3664	2.4911	2.5189	3.0712
H11	3.4295	4.5554	2.1703	5.9554	1.0920	6.3758	2.4914	2.4911	6.5110	6.5116		1.7702	1.7701	7.4672	6.1413	6.1414
H12	2.7664	3.6372	2.1717	4.8775	1.0911	5.0659	3.0712	2.5189	5.3649	5.6462	1.7702		1.7646	6.1413	4.9562	4.6313
H13	2.7669	3.6375	2.1718	4.8780	1.0911	5.0659	2.5186	3.0712	5.6461	5.3664	1.7701	1.7646		6.1414	4.6313	4.9560
H14	4.5554	3.4295	5.9554	2.1703	6.3758	1.0920	6.5110	6.5116	2.4914	2.4911	7.4672	6.1413	6.1414		1.7702	1.7701
H15	3.6372	2.7664	4.8775	2.1717	5.0659	1.0911	5.3649	5.6462	3.0712	2.5189	6.1413	4.9562	4.6313	1.7702		1.7646
H16	3.6375	2.7669	4.8780	2.1718	5.0659	1.0911	5.6461	5.3664	2.5186	3.0712	6.1414	4.6313	4.9560	1.7701	1.7646

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	179.333	C1	C3	C5	113.045
C1	C3	H7	109.058	C1	C3	H8	109.048
C2	C1	C3	179.333	C2	C4	C6	113.045
C2	C4	H9	109.058	C2	C4	H10	109.048
C3	C5	H11	110.589	C3	C5	H12	110.758
C3	C5	H13	110.762	C4	C6	H14	110.589
C4	C6	H15	110.758	C4	C6	H16	110.762
C5	C3	H7	109.680	C5	C3	H8	109.680
C6	C4	H9	109.680	C6	C4	H10	109.680
H7	C3	H8	106.090	H9	C4	H10	106.090
H11	C5	H12	108.355	H11	C5	H13	108.354
H12	C5	H13	107.927	H14	C6	H15	108.355
H14	C6	H16	108.354	H15	C6	H15	0.000

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

using model chemistry: mPW1PW91/6-311G**

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	-0.063
2	C	-0.063
3	C	-0.294
4	C	-0.294
5	C	-0.324
6	C	-0.324
7	H	0.151
8	H	0.151
9	H	0.151
10	H	0.151
11	H	0.118
12	H	0.130
13	H	0.130
14	H	0.118
15	H	0.130
16	H	0.130

<r²>	271.539
(<r²>)^1/2	16.478

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

using model chemistry: mPW1PW91/6-311G**

States and conformations

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