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	hartrees
Energy at 0K	-233.333214
Energy at 298.15K	-233.343145
Nuclear repulsion energy	205.590665

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3114	2996	32.73
2	A	3092	2975	12.46
3	A	3066	2950	20.28
4	A	3045	2930	24.44
5	A	3038	2923	27.12
6	A	3030	2915	16.05
7	A	2382	2292	0.04
8	A	1570	1511	6.50
9	A	1555	1496	1.53
10	A	1552	1493	8.22
11	A	1536	1478	1.52
12	A	1471	1415	0.62
13	A	1464	1408	5.24
14	A	1394	1341	1.46
15	A	1344	1293	6.13
16	A	1152	1108	4.93
17	A	1126	1083	4.68
18	A	1102	1060	2.78
19	A	1019	980	1.15
20	A	894	860	3.84
21	A	761	732	0.22
22	A	516	496	0.94
23	A	347	333	0.76
24	A	286	275	6.11
25	A	102	98	2.04
26	A	3120	3002	55.63
27	A	3092	2975	12.35
28	A	3091	2974	0.21
29	A	3057	2941	7.07
30	A	1568	1509	8.77
31	A	1552	1493	7.42
32	A	1365	1313	0.12
33	A	1306	1256	0.09
34	A	1162	1118	1.07
35	A	1101	1060	3.54
36	A	906	871	0.67
37	A	762	733	4.91
38	A	424	408	0.01
39	A	245	236	0.01
40	A	219	211	9.39
41	A	83	80	0.44

Atom	x (Å)	y (Å)	z (Å)
C1	1.247	-2.829	0.000
C2	-1.765	2.842	0.000
C3	0.948	-0.284	0.000
C4	0.000	0.836	0.000
C5	0.234	-1.666	0.000
C6	-0.800	1.741	0.000
H7	0.731	-3.795	0.000
H8	-2.794	2.462	0.000
H9	1.889	-2.784	0.888
H10	1.889	-2.784	-0.888
H11	-0.411	-1.727	-0.883
H12	-0.411	-1.727	0.883
H13	1.598	-0.219	-0.884
H14	1.598	-0.219	0.884
H15	-1.640	3.475	0.887
H16	-1.640	3.475	-0.887

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
C1		6.4213	2.5624	3.8708	1.5423	5.0074	1.0953	6.6576	1.0965	1.0965	2.1779	2.1779	2.7776	2.7776	6.9900	6.9900
C2	6.4213		4.1393	2.6725	4.9313	1.4643	7.0907	1.0971	6.7672	6.7672	4.8470	4.8470	4.6331	4.6331	1.0971	1.0971
C3	2.5624	4.1393		1.4670	1.5552	2.6751	3.5176	4.6416	2.8150	2.8150	2.1704	2.1704	1.0993	1.0993	4.6490	4.6490
C4	3.8708	2.6725	1.4670		2.5122	1.2082	4.6877	3.2330	4.1783	4.1783	2.7417	2.7417	2.1091	2.1091	3.2315	3.2315
C5	1.5423	4.9313	1.5552	2.5122		3.5602	2.1863	5.1194	2.1857	2.1857	1.0957	1.0957	2.1758	2.1758	5.5431	5.5431
C6	5.0074	1.4643	2.6751	1.2082	3.5602		5.7436	2.1206	5.3381	5.3381	3.6001	3.6001	3.2210	3.2210	2.1211	2.1211
H7	1.0953	7.0907	3.5176	4.6877	2.1863	5.7436		7.1813	1.7752	1.7752	2.5217	2.5217	3.7840	3.7840	7.6979	7.6979
H8	6.6576	1.0971	4.6416	3.2330	5.1194	2.1206	7.1813		7.0880	7.0880	4.8998	4.8998	5.2214	5.2214	1.7741	1.7741
H9	1.0965	6.7672	2.8150	4.1783	2.1857	5.3381	1.7752	7.0880		1.7759	3.0894	2.5311	3.1310	2.5813	7.1852	7.4013
H10	1.0965	6.7672	2.8150	4.1783	2.1857	5.3381	1.7752	7.0880	1.7759		2.5311	3.0894	2.5813	3.1310	7.4013	7.1852
H11	2.1779	4.8470	2.1704	2.7417	1.0957	3.6001	2.5217	4.8998	3.0894	2.5311		1.7669	2.5121	3.0716	5.6311	5.3455
H12	2.1779	4.8470	2.1704	2.7417	1.0957	3.6001	2.5217	4.8998	2.5311	3.0894	1.7669		3.0716	2.5121	5.3455	5.6311
H13	2.7776	4.6331	1.0993	2.1091	2.1758	3.2210	3.7840	5.2214	3.1310	2.5813	2.5121	3.0716		1.7683	5.2219	4.9123
H14	2.7776	4.6331	1.0993	2.1091	2.1758	3.2210	3.7840	5.2214	2.5813	3.1310	3.0716	2.5121	1.7683		4.9123	5.2219
H15	6.9900	1.0971	4.6490	3.2315	5.5431	2.1211	7.6979	1.7741	7.1852	7.4013	5.6311	5.3455	5.2219	4.9123		1.7743
H16	6.9900	1.0971	4.6490	3.2315	5.5431	2.1211	7.6979	1.7741	7.4013	7.1852	5.3455	5.6311	4.9123	5.2219	1.7743

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	C3	111.631	C1	C5	H11	110.141
C1	C5	H12	110.141	C2	C6	C4	179.787
C3	C4	C6	178.808	C3	C5	H11	108.674
C3	C5	H12	108.674	C4	C3	C5	112.417
C4	C3	H13	109.708	C4	C3	H14	109.708
C5	C1	H7	110.826	C5	C1	H9	110.708
C5	C1	H10	110.708	C5	C3	H13	108.888
C5	C3	H14	108.888	C6	C2	H8	110.957
C6	C2	H15	110.999	C6	C2	H16	110.999
H7	C1	H9	108.177	H7	C1	H10	108.177
H8	C2	H15	107.910	H8	C2	H16	107.910
H9	C1	H10	108.145	H11	C5	H12	107.468
H13	C3	H14	107.081	H15	C2	H16	107.927

All results from a given calculation for C₆H₁₀ (2-Hexyne)

using model chemistry: B3LYP/3-21G*

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	-0.558
2	C	-0.641
3	C	-0.489
4	C	0.009
5	C	-0.360
6	C	-0.037
7	H	0.190
8	H	0.224
9	H	0.187
10	H	0.187
11	H	0.200
12	H	0.200
13	H	0.219
14	H	0.219
15	H	0.224
16	H	0.224

	x	y	z	Total
	-0.021	0.173	-0.001	0.174
CHELPG
AIM
ESP

	x	y	z
x	8.716	-3.069	0.000
y	-3.069	11.038	0.000
z	0.000	0.000	6.325

<r²>	295.071
(<r²>)^1/2	17.178

All results from a given calculation for C6H10 (2-Hexyne)

using model chemistry: B3LYP/3-21G*

States and conformations

All results from a given calculation for C₆H₁₀ (2-Hexyne)