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	hartrees
Energy at 0K	-234.557776
Energy at 298.15K
HF Energy	-234.557776
Nuclear repulsion energy	207.324056

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3171	3017	0.00
2	A	3165	3011	9.56
3	A	3096	2946	0.00
4	A	3080	2930	28.98
5	A	3059	2910	28.19
6	A	2389	2273	0.03
7	A	1522	1448	1.33
8	A	1510	1436	0.00
9	A	1492	1420	3.94
10	A	1422	1353	3.48
11	A	1360	1294	0.16
12	A	1293	1230	0.00
13	A	1101	1048	0.96
14	A	1100	1047	0.00
15	A	1011	962	0.02
16	A	788	750	0.00
17	A	707	672	0.09
18	A	428	407	6.04
19	A	396	376	0.00
20	A	228	217	0.00
21	A	89	85	1.45
22	A	22i	21i	0.00
23	B	3171	3018	49.15
24	B	3164	3011	51.85
25	B	3095	2945	20.98
26	B	3079	2930	28.88
27	B	3059	2911	30.69
28	B	1521	1448	2.68
29	B	1510	1437	12.53
30	B	1490	1418	1.41
31	B	1422	1353	0.27
32	B	1368	1302	41.02
33	B	1296	1233	0.29
34	B	1180	1123	0.44
35	B	1118	1064	0.72
36	B	1089	1037	7.12
37	B	942	896	1.15
38	B	791	752	5.46
39	B	558	531	0.91
40	B	291	276	3.91
41	B	214	204	0.23
42	B	158	150	3.92

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.605	-0.568
C2	-0.000	-0.605	-0.568
C3	0.000	2.064	-0.549
C4	-0.000	-2.064	-0.549
C5	-0.001	2.645	0.869
C6	0.001	-2.645	0.869
H7	0.876	2.433	-1.096
H8	-0.874	2.433	-1.098
H9	-0.876	-2.433	-1.096
H10	0.874	-2.433	-1.098
H11	-0.002	3.738	0.836
H12	-0.885	2.318	1.421
H13	0.881	2.319	1.423
H14	0.002	-3.738	0.836
H15	0.885	-2.318	1.421
H16	-0.881	-2.319	1.423

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
C1		1.2092	1.4600	2.6692	2.4955	3.5532	2.0950	2.0949	3.2053	3.2049	3.4330	2.7701	2.7705	4.5634	3.6440	3.6447
C2	1.2092		2.6692	1.4600	3.5532	2.4955	3.2053	3.2049	2.0950	2.0949	4.5634	3.6440	3.6447	3.4330	2.7701	2.7705
C3	1.4600	2.6692		4.1290	1.5315	4.9185	1.0964	1.0964	4.6147	4.6144	2.1715	2.1738	2.1739	5.9650	4.8855	4.8862
C4	2.6692	1.4600	4.1290		4.9185	1.5315	4.6147	4.6144	1.0964	1.0964	5.9650	4.8855	4.8862	2.1715	2.1738	2.1739
C5	2.4955	3.5532	1.5315	4.9185		5.2909	2.1616	2.1616	5.5149	5.5156	1.0928	1.0919	1.0919	6.3832	5.0722	5.0719
C6	3.5532	2.4955	4.9185	1.5315	5.2909		5.5149	5.5156	2.1616	2.1616	6.3832	5.0722	5.0719	1.0928	1.0919	1.0919
H7	2.0950	3.2053	1.0964	4.6147	2.1616	5.5149		1.7503	5.1719	4.8661	2.4903	3.0733	2.5208	6.5248	5.3765	5.6576
H8	2.0949	3.2049	1.0964	4.6144	2.1616	5.5156	1.7503		4.8661	5.1706	2.4901	2.5209	3.0733	6.5255	5.6577	5.3787
H9	3.2053	2.0950	4.6147	1.0964	5.5149	2.1616	5.1719	4.8661		1.7503	6.5248	5.3765	5.6576	2.4903	3.0733	2.5208
H10	3.2049	2.0949	4.6144	1.0964	5.5156	2.1616	4.8661	5.1706	1.7503		6.5255	5.6577	5.3787	2.4901	2.5209	3.0733
H11	3.4330	4.5634	2.1715	5.9650	1.0928	6.3832	2.4903	2.4901	6.5248	6.5255		1.7712	1.7712	7.4755	6.1484	6.1481
H12	2.7701	3.6440	2.1738	4.8855	1.0919	5.0722	3.0733	2.5209	5.3765	5.6577	1.7712		1.7657	6.1484	4.9626	4.6370
H13	2.7705	3.6447	2.1739	4.8862	1.0919	5.0719	2.5208	3.0733	5.6576	5.3787	1.7712	1.7657		6.1481	4.6370	4.9609
H14	4.5634	3.4330	5.9650	2.1715	6.3832	1.0928	6.5248	6.5255	2.4903	2.4901	7.4755	6.1484	6.1481		1.7712	1.7712
H15	3.6440	2.7701	4.8855	2.1738	5.0722	1.0919	5.3765	5.6577	3.0733	2.5209	6.1484	4.9626	4.6370	1.7712		1.7657
H16	3.6447	2.7705	4.8862	2.1739	5.0719	1.0919	5.6576	5.3787	2.5208	3.0733	6.1481	4.6370	4.9609	1.7712	1.7657

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	179.248	C1	C3	C5	113.044
C1	C3	H7	109.247	C1	C3	H8	109.237
C2	C1	C3	179.248	C2	C4	C6	113.044
C2	C4	H9	109.247	C2	C4	H10	109.237
C3	C5	H11	110.562	C3	C5	H12	110.801
C3	C5	H13	110.806	C4	C6	H14	110.562
C4	C6	H15	110.801	C4	C6	H16	110.806
C5	C3	H7	109.574	C5	C3	H8	109.570
C6	C4	H9	109.574	C6	C4	H10	109.570
H7	C3	H8	105.921	H9	C4	H10	105.921
H11	C5	H12	108.336	H11	C5	H13	108.335
H12	C5	H13	107.902	H14	C6	H15	108.336
H14	C6	H16	108.335	H15	C6	H15	0.000

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

using model chemistry: mPW1PW91/6-31G**

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	0.003
2	C	0.003
3	C	-0.349
4	C	-0.349
5	C	-0.390
6	C	-0.390
7	H	0.158
8	H	0.158
9	H	0.158
10	H	0.158
11	H	0.131
12	H	0.145
13	H	0.145
14	H	0.131
15	H	0.145
16	H	0.145

<r²>	272.074
(<r²>)^1/2	16.495

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

using model chemistry: mPW1PW91/6-31G**

States and conformations

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