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	hartrees
Energy at 0K	-234.164854
Energy at 298.15K
HF Energy	-233.980072
Nuclear repulsion energy	205.745657

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3157	3157	0.00
2	A	3149	3149	13.47
3	A	3079	3079	0.00
4	A	3069	3069	29.43
5	A	3047	3047	37.95
6	A	2325	2325	0.01
7	A	1569	1569	1.91
8	A	1558	1558	0.00
9	A	1551	1551	4.18
10	A	1474	1474	4.49
11	A	1402	1402	0.05
12	A	1327	1327	0.00
13	A	1142	1142	0.00
14	A	1127	1127	0.83
15	A	1010	1010	0.27
16	A	818	818	0.00
17	A	696	696	0.23
18	A	431	431	6.40
19	A	352	352	0.00
20	A	215	215	0.00
21	A	86	86	1.66
22	A	15i	15i	0.00
23	B	3157	3157	70.04
24	B	3148	3148	69.27
25	B	3079	3079	31.49
26	B	3068	3068	32.83
27	B	3047	3047	30.86
28	B	1568	1568	4.47
29	B	1559	1559	13.01
30	B	1550	1550	1.38
31	B	1473	1473	0.02
32	B	1395	1395	36.81
33	B	1331	1331	0.28
34	B	1194	1194	5.68
35	B	1163	1163	0.67
36	B	1102	1102	4.41
37	B	941	941	0.18
38	B	824	824	5.10
39	B	526	526	1.10
40	B	290	290	3.73
41	B	197	197	0.13
42	B	151	151	4.39

Atom	x (Å)	y (Å)	z (Å)
C1	-0.000	0.611	-0.580
C2	0.000	-0.611	-0.580
C3	0.000	2.084	-0.553
C4	-0.000	-2.084	-0.553
C5	0.001	2.663	0.880
C6	-0.001	-2.663	0.880
H7	0.877	2.462	-1.096
H8	-0.878	2.462	-1.095
H9	-0.877	-2.462	-1.096
H10	0.878	-2.462	-1.095
H11	0.001	3.758	0.850
H12	-0.884	2.332	1.431
H13	0.887	2.332	1.430
H14	-0.001	-3.758	0.850
H15	0.884	-2.332	1.431
H16	-0.887	-2.332	1.430

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
C1		1.2226	1.4730	2.6955	2.5183	3.5853	2.1119	2.1119	3.2372	3.2372	3.4564	2.7907	2.7907	4.5975	3.6730	3.6731
C2	1.2226		2.6955	1.4730	3.5853	2.5183	3.2372	3.2372	2.1119	2.1119	4.5975	3.6730	3.6731	3.4564	2.7907	2.7907
C3	1.4730	2.6955		4.1682	1.5460	4.9591	1.0984	1.0984	4.6614	4.6613	2.1845	2.1869	2.1869	6.0085	4.9219	4.9220
C4	2.6955	1.4730	4.1682		4.9591	1.5460	4.6614	4.6613	1.0984	1.0984	6.0085	4.9219	4.9220	2.1845	2.1869	2.1869
C5	2.5183	3.5853	1.5460	4.9591		5.3267	2.1710	2.1710	5.5626	5.5619	1.0953	1.0943	1.0943	6.4216	5.1030	5.1038
C6	3.5853	2.5183	4.9591	1.5460	5.3267		5.5626	5.5619	2.1710	2.1710	6.4216	5.1030	5.1038	1.0953	1.0943	1.0943
H7	2.1119	3.2372	1.0984	4.6614	2.1710	5.5626		1.7552	5.2267	4.9234	2.4971	3.0834	2.5293	6.5761	5.4193	5.6989
H8	2.1119	3.2372	1.0984	4.6613	2.1710	5.5619	1.7552		4.9234	5.2271	2.4971	2.5294	3.0834	6.5756	5.6981	5.4183
H9	3.2372	2.1119	4.6614	1.0984	5.5626	2.1710	5.2267	4.9234		1.7552	6.5761	5.4193	5.6989	2.4971	3.0834	2.5293
H10	3.2372	2.1119	4.6613	1.0984	5.5619	2.1710	4.9234	5.2271	1.7552		6.5756	5.6981	5.4183	2.4971	2.5294	3.0834
H11	3.4564	4.5975	2.1845	6.0085	1.0953	6.4216	2.4971	2.4971	6.5761	6.5756		1.7762	1.7763	7.5164	6.1816	6.1822
H12	2.7907	3.6730	2.1869	4.9219	1.0943	5.1030	3.0834	2.5294	5.4193	5.6981	1.7762		1.7717	6.1816	4.9887	4.6646
H13	2.7907	3.6731	2.1869	4.9220	1.0943	5.1038	2.5293	3.0834	5.6989	5.4183	1.7763	1.7717		6.1822	4.6646	4.9908
H14	4.5975	3.4564	6.0085	2.1845	6.4216	1.0953	6.5761	6.5756	2.4971	2.4971	7.5164	6.1816	6.1822		1.7762	1.7763
H15	3.6730	2.7907	4.9219	2.1869	5.1030	1.0943	5.4193	5.6981	3.0834	2.5294	6.1816	4.9887	4.6646	1.7762		1.7717
H16	3.6731	2.7907	4.9220	2.1869	5.1038	1.0943	5.6989	5.4183	2.5293	3.0834	6.1822	4.6646	4.9908	1.7763	1.7717

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	178.974	C1	C3	C5	113.030
C1	C3	H7	109.566	C1	C3	H8	109.564
C2	C1	C3	178.974	C2	C4	C6	113.030
C2	C4	H9	109.566	C2	C4	H10	109.564
C3	C5	H11	110.429	C3	C5	H12	110.679
C3	C5	H13	110.679	C4	C6	H14	110.429
C4	C6	H15	110.679	C4	C6	H16	110.679
C5	C3	H7	109.191	C5	C3	H8	109.191
C6	C4	H9	109.191	C6	C4	H10	109.191
H7	C3	H8	106.060	H9	C4	H10	106.060
H11	C5	H12	108.436	H11	C5	H13	108.436
H12	C5	H13	108.100	H14	C6	H15	108.436
H14	C6	H16	108.436	H15	C6	H15	0.000

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

using model chemistry: B2PLYP/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	-0.095
2	C	-0.095
3	C	-0.258
4	C	-0.258
5	C	-0.398
6	C	-0.398
7	H	0.161
8	H	0.161
9	H	0.161
10	H	0.161
11	H	0.136
12	H	0.146
13	H	0.146
14	H	0.136
15	H	0.146
16	H	0.146

<r²>	276.703
(<r²>)^1/2	16.634

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

using model chemistry: B2PLYP/6-31G

States and conformations

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