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	hartrees
Energy at 0K	-231.745214
Energy at 298.15K
HF Energy	-231.745214
Nuclear repulsion energy	205.338229

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3544	3114	0.00
2	A	3539	3110	0.30
3	A	3462	3043	0.00
4	A	3365	2958	2.61
5	A	3362	2955	0.00
6	A	2611	2295	0.04
7	A	1701	1495	2.36
8	A	1692	1487	0.00
9	A	1661	1460	2.37
10	A	1582	1391	0.56
11	A	1488	1308	0.09
12	A	1398	1229	0.00
13	A	1201	1056	0.00
14	A	1192	1048	0.58
15	A	1094	961	0.01
16	A	858	754	0.00
17	A	743	653	0.04
18	A	441	388	1.47
19	A	427	376	0.00
20	A	217	190	0.00
21	A	95	84	0.96
22	A	27i	24i	0.00
23	B	3544	3114	0.91
24	B	3538	3110	1.35
25	B	3462	3042	0.06
26	B	3366	2958	0.17
27	B	3362	2955	2.87
28	B	1701	1495	1.57
29	B	1692	1487	7.35
30	B	1659	1459	2.21
31	B	1581	1390	0.04
32	B	1487	1307	58.36
33	B	1401	1232	0.39
34	B	1255	1103	6.22
35	B	1215	1068	0.25
36	B	1182	1039	3.87
37	B	1017	894	0.68
38	B	858	754	11.50
39	B	593	521	0.94
40	B	277	244	1.94
41	B	233	205	0.14
42	B	158	139	1.90

Atom	x (Å)	y (Å)	z (Å)
C1	-0.000	0.601	-0.568
C2	0.000	-0.601	-0.568
C3	0.000	2.088	-0.559
C4	-0.000	-2.088	-0.559
C5	-0.001	2.676	0.879
C6	0.001	-2.676	0.879
H7	0.887	2.457	-1.102
H8	-0.887	2.457	-1.103
H9	-0.887	-2.457	-1.102
H10	0.887	-2.457	-1.103
H11	-0.001	3.773	0.835
H12	-0.891	2.347	1.429
H13	0.890	2.347	1.430
H14	0.001	-3.773	0.835
H15	0.891	-2.347	1.429
H16	-0.890	-2.347	1.430

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
C1		1.2020	1.4867	2.6886	2.5294	3.5819	2.1254	2.1255	3.2285	3.2287	3.4681	2.7982	2.7984	4.5931	3.6704	3.6705
C2	1.2020		2.6886	1.4867	3.5819	2.5294	3.2285	3.2287	2.1254	2.1255	4.5931	3.6704	3.6705	3.4681	2.7982	2.7984
C3	1.4867	2.6886		4.1752	1.5529	4.9755	1.1043	1.1043	4.6622	4.6623	2.1865	2.1934	2.1934	6.0236	4.9405	4.9406
C4	2.6886	1.4867	4.1752		4.9755	1.5529	4.6622	4.6623	1.1043	1.1043	6.0236	4.9405	4.9406	2.1865	2.1934	2.1934
C5	2.5294	3.5819	1.5529	4.9755		5.3515	2.1820	2.1821	5.5728	5.5733	1.0978	1.0971	1.0971	6.4486	5.1307	5.1305
C6	3.5819	2.5294	4.9755	1.5529	5.3515		5.5728	5.5733	2.1820	2.1821	6.4486	5.1307	5.1305	1.0978	1.0971	1.0971
H7	2.1254	3.2285	1.1043	4.6622	2.1820	5.5728		1.7740	5.2244	4.9140	2.5045	3.0955	2.5345	6.5838	5.4299	5.7137
H8	2.1255	3.2287	1.1043	4.6623	2.1821	5.5733	1.7740		4.9140	5.2243	2.5045	2.5346	3.0956	6.5843	5.7140	5.4309
H9	3.2285	2.1254	4.6622	1.1043	5.5728	2.1820	5.2244	4.9140		1.7740	6.5838	5.4299	5.7137	2.5045	3.0955	2.5345
H10	3.2287	2.1255	4.6623	1.1043	5.5733	2.1821	4.9140	5.2243	1.7740		6.5843	5.7140	5.4309	2.5045	2.5346	3.0956
H11	3.4681	4.5931	2.1865	6.0236	1.0978	6.4486	2.5045	2.5045	6.5838	6.5843		1.7828	1.7828	7.5453	6.2126	6.2124
H12	2.7982	3.6704	2.1934	4.9405	1.0971	5.1307	3.0955	2.5346	5.4299	5.7140	1.7828		1.7804	6.2126	5.0206	4.6939
H13	2.7984	3.6705	2.1934	4.9406	1.0971	5.1305	2.5345	3.0956	5.7137	5.4309	1.7828	1.7804		6.2124	4.6939	5.0198
H14	4.5931	3.4681	6.0236	2.1865	6.4486	1.0978	6.5838	6.5843	2.5045	2.5045	7.5453	6.2126	6.2124		1.7828	1.7828
H15	3.6704	2.7982	4.9405	2.1934	5.1307	1.0971	5.4299	5.7140	3.0955	2.5346	6.2126	5.0206	4.6939	1.7828		1.7804
H16	3.6705	2.7984	4.9406	2.1934	5.1305	1.0971	5.7137	5.4309	2.5345	3.0956	6.2124	4.6939	5.0198	1.7828	1.7804

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	179.631	C1	C3	C5	112.624
C1	C3	H7	109.348	C1	C3	H8	109.351
C2	C1	C3	179.631	C2	C4	C6	112.624
C2	C4	H9	109.348	C2	C4	H10	109.351
C3	C5	H11	109.966	C3	C5	H12	110.539
C3	C5	H13	110.545	C4	C6	H14	109.966
C4	C6	H15	110.539	C4	C6	H16	110.545
C5	C3	H7	109.238	C5	C3	H8	109.241
C6	C4	H9	109.238	C6	C4	H10	109.241
H7	C3	H8	106.873	H9	C4	H10	106.873
H11	C5	H12	108.634	H11	C5	H13	108.633
H12	C5	H13	108.468	H14	C6	H15	108.634
H14	C6	H16	108.633	H15	C6	H15	0.000

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

using model chemistry: mPW1PW91/STO-3G

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	-0.067
2	C	-0.067
3	C	-0.146
4	C	-0.146
5	C	-0.224
6	C	-0.224
7	H	0.094
8	H	0.094
9	H	0.094
10	H	0.094
11	H	0.081
12	H	0.084
13	H	0.084
14	H	0.081
15	H	0.084
16	H	0.084

<r²>	275.939
(<r²>)^1/2	16.611

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

using model chemistry: mPW1PW91/STO-3G

States and conformations

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