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	hartrees
Energy at 0K	-39.837595
Energy at 298.15K	-39.847026
Nuclear repulsion energy	111.314596

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3108	3002	27.16
2	A	3107	3001	53.15
3	A	3055	2950	33.95
4	A	3041	2937	39.44
5	A	3035	2931	63.24
6	A	3030	2926	14.55
7	A	2347	2267	0.16
8	A	1506	1454	7.21
9	A	1488	1437	0.52
10	A	1479	1429	9.35
11	A	1479	1428	1.42
12	A	1415	1366	1.89
13	A	1413	1364	6.15
14	A	1377	1330	3.19
15	A	1287	1243	14.63
16	A	1149	1109	0.36
17	A	1102	1064	4.39
18	A	1037	1001	0.59
19	A	1035	999	1.33
20	A	886	856	3.81
21	A	750	724	0.15
22	A	468	452	2.07
23	A	317	306	0.07
24	A	241	233	7.91
25	A	88	85	1.71
26	A	3114	3007	119.15
27	A	3108	3002	21.70
28	A	3088	2982	0.50
29	A	3064	2959	7.33
30	A	1500	1449	8.74
31	A	1480	1429	7.92
32	A	1315	1270	0.00
33	A	1247	1204	0.03
34	A	1094	1056	0.79
35	A	1027	992	0.73
36	A	838	810	0.29
37	A	723	698	5.32
38	A	259	250	0.36
39	A	237	229	0.28
40	A	206	199	10.72
41	A	78	75	0.58

Atom	x (Å)	y (Å)	z (Å)
C1	1.342	-2.766	0.000
C2	-1.936	2.831	0.000
C3	0.989	-0.221	0.000
C4	0.000	0.891	0.000
C5	0.305	-1.618	0.000
C6	-0.900	1.758	0.000
H7	0.847	-3.752	0.000
H8	-2.951	2.396	0.000
H9	1.993	-2.716	0.892
H10	1.993	-2.716	-0.892
H11	-0.350	-1.695	-0.885
H12	-0.350	-1.695	0.885
H13	1.644	-0.130	-0.886
H14	1.644	-0.130	0.886
H15	-1.837	3.471	0.894
H16	-1.837	3.471	-0.894

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
C1		6.4864	2.5694	3.8959	1.5473	5.0502	1.1034	6.7140	1.1052	1.1052	2.1901	2.1901	2.7977	2.7977	7.0579	7.0579
C2	6.4864		4.2275	2.7404	4.9815	1.4905	7.1469	1.1042	6.8553	6.8553	4.8762	4.8762	4.7289	4.7289	1.1041	1.1041
C3	2.5694	4.2275		1.4887	1.5556	2.7370	3.5337	4.7300	2.8329	2.8329	2.1791	2.1791	1.1053	1.1053	4.7353	4.7353
C4	3.8959	2.7404	1.4887		2.5277	1.2503	4.7197	3.3121	4.2162	4.2162	2.7552	2.7552	2.1282	2.1282	3.2911	3.2911
C5	1.5473	4.9815	1.5556	2.5277		3.5855	2.2017	5.1684	2.2022	2.2022	1.1039	1.1039	2.1892	2.1892	5.5937	5.5937
C6	5.0502	1.4905	2.7370	1.2503	3.5855		5.7811	2.1470	5.4025	5.4025	3.6070	3.6070	3.2899	3.2899	2.1470	2.1470
H7	1.1034	7.1469	3.5337	4.7197	2.2017	5.7811		7.2263	1.7842	1.7842	2.5397	2.5397	3.8133	3.8133	7.7575	7.7575
H8	6.7140	1.1042	4.7300	3.3121	5.1684	2.1470	7.2263		7.1669	7.1669	4.9272	4.9272	5.3171	5.3171	1.7874	1.7874
H9	1.1052	6.8553	2.8329	4.2162	2.2022	5.4025	1.7842	7.1669		1.7838	3.1131	2.5562	3.1576	2.6094	7.2765	7.4925
H10	1.1052	6.8553	2.8329	4.2162	2.2022	5.4025	1.7842	7.1669	1.7838		2.5562	3.1131	2.6094	3.1576	7.4925	7.2765
H11	2.1901	4.8762	2.1791	2.7552	1.1039	3.6070	2.5397	4.9272	3.1131	2.5562		1.7701	2.5346	3.0922	5.6622	5.3754
H12	2.1901	4.8762	2.1791	2.7552	1.1039	3.6070	2.5397	4.9272	2.5562	3.1131	1.7701		3.0922	2.5346	5.3754	5.6622
H13	2.7977	4.7289	1.1053	2.1282	2.1892	3.2899	3.8133	5.3171	3.1576	2.6094	2.5346	3.0922		1.7724	5.3153	5.0083
H14	2.7977	4.7289	1.1053	2.1282	2.1892	3.2899	3.8133	5.3171	2.6094	3.1576	3.0922	2.5346	1.7724		5.0083	5.3153
H15	7.0579	1.1041	4.7353	3.2911	5.5937	2.1470	7.7575	1.7874	7.2765	7.4925	5.6622	5.3754	5.3153	5.0083		1.7882
H16	7.0579	1.1041	4.7353	3.2911	5.5937	2.1470	7.7575	1.7874	7.4925	7.2765	5.3754	5.6622	5.0083	5.3153	1.7882

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	C3	111.800	C1	C5	H11	110.280
C1	C5	H12	110.280	C2	C6	C4	177.935
C3	C4	C6	175.597	C3	C5	H11	108.863
C3	C5	H12	108.863	C4	C3	C5	112.242
C4	C3	H13	109.366	C4	C3	H14	109.366
C5	C1	H7	111.218	C5	C1	H9	111.149
C5	C1	H10	111.149	C5	C3	H13	109.554
C5	C3	H14	109.554	C6	C2	H8	110.797
C6	C2	H15	110.807	C6	C2	H16	110.807
H7	C1	H9	107.774	H7	C1	H10	107.774
H8	C2	H15	108.080	H8	C2	H16	108.080
H9	C1	H10	107.606	H11	C5	H12	106.601
H13	C3	H14	106.598	H15	C2	H16	108.160

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

using model chemistry: B3LYP/CEP-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	-0.387
2	C	0.141
3	C	0.440
4	C	-0.580
5	C	-0.298
6	C	-0.758
7	H	0.193
8	H	0.151
9	H	0.126
10	H	0.126
11	H	0.141
12	H	0.141
13	H	0.129
14	H	0.129
15	H	0.153
16	H	0.153

	x	y	z	Total
	-0.146	-0.143	0.000	0.205
CHELPG
AIM
ESP

	x	y	z
x	10.044	-3.595	0.000
y	-3.595	12.044	0.000
z	0.000	0.000	6.640

<r²>	241.627
(<r²>)^1/2	15.544

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

using model chemistry: B3LYP/CEP-31G*

States and conformations

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