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	hartrees
Energy at 0K	-234.461567
Energy at 298.15K	-234.470323
HF Energy	-234.461567
Nuclear repulsion energy	204.398526

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3031	3006	41.60
2	A'	3000	2976	18.93
3	A'	2969	2945	39.13
4	A'	2962	2938	23.88
5	A'	2949	2925	50.83
6	A'	2925	2901	33.08
7	A'	2289	2270	0.02
8	A'	1502	1489	2.51
9	A'	1485	1473	0.30
10	A'	1473	1461	4.77
11	A'	1468	1456	1.52
12	A'	1409	1397	10.76
13	A'	1404	1392	0.27
14	A'	1357	1346	1.97
15	A'	1287	1276	24.01
16	A'	1145	1136	0.11
17	A'	1084	1075	2.48
18	A'	1043	1034	1.13
19	A'	1006	998	1.09
20	A'	868	861	2.48
21	A'	750	744	0.18
22	A'	463	460	1.35
23	A'	326	324	0.13
24	A'	269	267	4.74
25	A'	99	99	1.24
26	A"	3025	3001	73.12
27	A"	3000	2975	19.13
28	A"	2997	2973	6.07
29	A"	2946	2923	14.44
30	A"	1493	1481	5.41
31	A"	1473	1461	4.46
32	A"	1301	1291	0.01
33	A"	1240	1230	0.15
34	A"	1108	1099	0.49
35	A"	1042	1034	1.42
36	A"	862	855	0.51
37	A"	735	729	2.57
38	A"	354	351	0.00
39	A"	243	241	0.03
40	A"	216	214	6.79
41	A"	83	82	0.26
42	A"	30	30	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	1.237	-2.860	0.000
C2	-1.754	2.883	0.000
C3	0.942	-0.297	0.000
C4	0.000	0.840	0.000
C5	0.237	-1.683	0.000
C6	-0.797	1.764	0.000
H7	0.713	-3.829	0.000
H8	-2.796	2.518	0.000
H9	1.889	-2.833	0.890
H10	1.889	-2.833	-0.890
H11	-0.422	-1.748	-0.883
H12	-0.422	-1.748	0.883
H13	1.604	-0.225	-0.883
H14	1.604	-0.225	0.883
H15	-1.625	3.522	0.890
H16	-1.625	3.522	-0.890

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
C1		6.4747	2.5796	3.9006	1.5440	5.0515	1.1025	6.7219	1.1034	1.1034	2.1831	2.1831	2.8023	2.8023	7.0503	7.0503
C2	6.4747		4.1689	2.6929	4.9812	1.4722	7.1511	1.1034	6.8361	6.8361	4.8988	4.8988	4.6603	4.6603	1.1032	1.1032
C3	2.5796	4.1689		1.4761	1.5550	2.6967	3.5399	4.6792	2.8494	2.8494	2.1780	2.1780	1.1059	1.1059	4.6866	4.6866
C4	3.9006	2.6929	1.4761		2.5339	1.2207	4.7231	3.2609	4.2245	4.2245	2.7663	2.7663	2.1182	2.1182	3.2599	3.2599
C5	1.5440	4.9812	1.5550	2.5339		3.5992	2.1983	5.1817	2.2005	2.2005	1.1034	1.1034	2.1846	2.1846	5.5993	5.5993
C6	5.0515	1.4722	2.6967	1.2207	3.5992		5.7938	2.1363	5.3980	5.3980	3.6409	3.6409	3.2408	3.2408	2.1370	2.1370
H7	1.1025	7.1511	3.5399	4.7231	2.1983	5.7938		7.2527	1.7802	1.7802	2.5295	2.5295	3.8161	3.8161	7.7652	7.7652
H8	6.7219	1.1034	4.6792	3.2609	5.1817	2.1363	7.2527		7.1674	7.1674	4.9615	4.9615	5.2597	5.2597	1.7803	1.7803
H9	1.1034	6.8361	2.8494	4.2245	2.2005	5.3980	1.7802	7.1674		1.7794	3.1077	2.5526	3.1656	2.6228	7.2616	7.4764
H10	1.1034	6.8361	2.8494	4.2245	2.2005	5.3980	1.7802	7.1674	1.7794		2.5526	3.1077	2.6228	3.1656	7.4764	7.2616
H11	2.1831	4.8988	2.1780	2.7663	1.1034	3.6409	2.5295	4.9615	3.1077	2.5526		1.7655	2.5340	3.0885	5.6888	5.4056
H12	2.1831	4.8988	2.1780	2.7663	1.1034	3.6409	2.5295	4.9615	2.5526	3.1077	1.7655		3.0885	2.5340	5.4056	5.6888
H13	2.8023	4.6603	1.1059	2.1182	2.1846	3.2408	3.8161	5.2597	3.1656	2.6228	2.5340	3.0885		1.7656	5.2547	4.9467
H14	2.8023	4.6603	1.1059	2.1182	2.1846	3.2408	3.8161	5.2597	2.6228	3.1656	3.0885	2.5340	1.7656		4.9467	5.2547
H15	7.0503	1.1032	4.6866	3.2599	5.5993	2.1370	7.7652	1.7803	7.2616	7.4764	5.6888	5.4056	5.2547	4.9467		1.7795
H16	7.0503	1.1032	4.6866	3.2599	5.5993	2.1370	7.7652	1.7803	7.4764	7.2616	5.4056	5.6888	4.9467	5.2547	1.7795

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	C3	112.690	C1	C5	H11	109.990
C1	C5	H12	109.990	C2	C6	C4	179.813
C3	C4	C6	178.896	C3	C5	H11	108.841
C3	C5	H12	108.841	C4	C3	C5	113.403
C4	C3	H13	109.406	C4	C3	H14	109.406
C5	C1	H7	111.241	C5	C1	H9	111.354
C5	C1	H10	111.354	C5	C3	H13	109.208
C5	C3	H14	109.208	C6	C2	H8	111.277
C6	C2	H15	111.346	C6	C2	H16	111.346
H7	C1	H9	107.607	H7	C1	H10	107.607
H8	C2	H15	107.577	H8	C2	H16	107.577
H9	C1	H10	107.479	H11	C5	H12	106.272
H13	C3	H14	105.937	H15	C2	H16	107.521

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

using model chemistry: BLYP/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	-0.401
2	C	-0.562
3	C	-0.391
4	C	0.141
5	C	-0.210
6	C	0.014
7	H	0.131
8	H	0.160
9	H	0.129
10	H	0.129
11	H	0.128
12	H	0.128
13	H	0.141
14	H	0.141
15	H	0.160
16	H	0.160

	x	y	z	Total
	-0.112	-0.087	0.000	0.142
CHELPG
AIM
ESP

	x	y	z
x	9.600	-3.401	0.000
y	-3.401	12.388	0.000
z	0.000	0.000	6.971

<r²>	299.105
(<r²>)^1/2	17.295

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

using model chemistry: BLYP/6-31G*

States and conformations

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