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	hartrees
Energy at 0K	-234.660486
Energy at 298.15K	-234.669405
Nuclear repulsion energy	206.214621

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3092	2988	46.98
2	A	3078	2974	17.64
3	A	3038	2935	36.63
4	A	3025	2923	14.59
5	A	3024	2922	62.93
6	A	3007	2905	22.97
7	A	2358	2279	0.04
8	A	1525	1474	7.47
9	A	1510	1459	0.77
10	A	1499	1449	7.41
11	A	1492	1442	1.32
12	A	1432	1384	3.52
13	A	1430	1382	2.47
14	A	1394	1347	2.18
15	A	1319	1274	9.60
16	A	1167	1128	0.20
17	A	1116	1078	2.87
18	A	1063	1028	0.75
19	A	1041	1006	1.17
20	A	896	866	3.18
21	A	768	742	0.19
22	A	491	474	1.11
23	A	340	329	0.32
24	A	279	270	6.87
25	A	102	98	1.80
26	A	3089	2985	85.02
27	A	3078	2974	17.81
28	A	3063	2959	1.92
29	A	3027	2925	9.95
30	A	1520	1468	9.18
31	A	1499	1448	7.08
32	A	1339	1294	0.00
33	A	1273	1230	0.22
34	A	1134	1096	0.29
35	A	1063	1027	0.90
36	A	881	852	0.47
37	A	747	722	2.66
38	A	388	375	0.07
39	A	244	235	0.10
40	A	216	209	9.38
41	A	85	82	0.37
42	A	15	14	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	1.214	-2.836	0.000
C2	-1.719	2.865	0.000
C3	0.927	-0.299	0.000
C4	0.000	0.832	0.000
C5	0.224	-1.671	0.000
C6	-0.780	1.749	0.000
H7	0.694	-3.798	0.000
H8	-2.755	2.513	0.000
H9	1.861	-2.812	0.882
H10	1.861	-2.812	-0.882
H11	-0.430	-1.733	-0.875
H12	-0.430	-1.733	0.875
H13	1.586	-0.230	-0.875
H14	1.586	-0.230	0.875
H15	-1.586	3.498	0.883
H16	-1.586	3.498	-0.883

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
C1		6.4113	2.5536	3.8634	1.5291	4.9996	1.0932	6.6609	1.0947	1.0947	2.1650	2.1650	2.7743	2.7743	6.9814	6.9814
C2	6.4113		4.1246	2.6627	4.9343	1.4588	7.0864	1.0942	6.7698	6.7698	4.8544	4.8544	4.6119	4.6119	1.0942	1.0942
C3	2.5536	4.1246		1.4619	1.5415	2.6657	3.5070	4.6332	2.8231	2.8231	2.1599	2.1599	1.0975	1.0975	4.6380	4.6380
C4	3.8634	2.6627	1.4619		2.5121	1.2039	4.6812	3.2278	4.1859	4.1859	2.7434	2.7434	2.0997	2.0997	3.2256	3.2256
C5	1.5291	4.9343	1.5415	2.5121		3.5636	2.1787	5.1361	2.1824	2.1824	1.0947	1.0947	2.1671	2.1671	5.5470	5.5470
C6	4.9996	1.4588	2.6657	1.2039	3.5636		5.7391	2.1180	5.3440	5.3440	3.6066	3.6066	3.2061	3.2061	2.1187	2.1187
H7	1.0932	7.0864	3.5070	4.6812	2.1787	5.7391		7.1921	1.7641	1.7641	2.5092	2.5092	3.7805	3.7805	7.6946	7.6946
H8	6.6609	1.0942	4.6332	3.2278	5.1361	2.1180	7.1921		7.1029	7.1029	4.9191	4.9191	5.2094	5.2094	1.7650	1.7650
H9	1.0947	6.7698	2.8231	4.1859	2.1824	5.3440	1.7641	7.1029		1.7650	3.0834	2.5332	3.1359	2.5972	7.1907	7.4041
H10	1.0947	6.7698	2.8231	4.1859	2.1824	5.3440	1.7641	7.1029	1.7650		2.5332	3.0834	2.5972	3.1359	7.4041	7.1907
H11	2.1650	4.8544	2.1599	2.7434	1.0947	3.6066	2.5092	4.9191	3.0834	2.5332		1.7508	2.5149	3.0640	5.6378	5.3567
H12	2.1650	4.8544	2.1599	2.7434	1.0947	3.6066	2.5092	4.9191	2.5332	3.0834	1.7508		3.0640	2.5149	5.3567	5.6378
H13	2.7743	4.6119	1.0975	2.0997	2.1671	3.2061	3.7805	5.2094	3.1359	2.5972	2.5149	3.0640		1.7499	5.2011	4.8951
H14	2.7743	4.6119	1.0975	2.0997	2.1671	3.2061	3.7805	5.2094	2.5972	3.1359	3.0640	2.5149	1.7499		4.8951	5.2011
H15	6.9814	1.0942	4.6380	3.2256	5.5470	2.1187	7.6946	1.7650	7.1907	7.4041	5.6378	5.3567	5.2011	4.8951		1.7654
H16	6.9814	1.0942	4.6380	3.2256	5.5470	2.1187	7.6946	1.7650	7.4041	7.1907	5.3567	5.6378	4.8951	5.2011	1.7654

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	C3	112.531	C1	C5	H11	110.103
C1	C5	H12	110.103	C2	C6	C4	179.699
C3	C4	C6	178.990	C3	C5	H11	108.851
C3	C5	H12	108.851	C4	C3	C5	113.497
C4	C3	H13	109.416	C4	C3	H14	109.416
C5	C1	H7	111.278	C5	C1	H9	111.483
C5	C1	H10	111.483	C5	C3	H13	109.248
C5	C3	H14	109.248	C6	C2	H8	111.316
C6	C2	H15	111.373	C6	C2	H16	111.373
H7	C1	H9	107.471	H7	C1	H10	107.471
H8	C2	H15	107.513	H8	C2	H16	107.513
H9	C1	H10	107.438	H11	C5	H12	106.191
H13	C3	H14	105.723	H15	C2	H16	107.547

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

using model chemistry: B3LYP/6-311G*

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	ESP
1	C	-0.626	-0.401
2	C	-0.722	-0.293
3	C	-0.559	0.202
4	C	0.052	-0.365
5	C	-0.381	0.157
6	C	0.035	0.046
7	H	0.211	0.109
8	H	0.237	0.110
9	H	0.205	0.085
10	H	0.205	0.085
11	H	0.210	-0.007
12	H	0.210	-0.007
13	H	0.226	0.018
14	H	0.226	0.018
15	H	0.236	0.121
16	H	0.236	0.121

	x	y	z	Total
	-0.133	-0.050	0.000	0.142
CHELPG
AIM
ESP	-0.122	-0.021	0.000	0.123

	x	y	z
x	9.879	-3.111	0.000
y	-3.111	12.558	0.000
z	0.000	0.000	7.366

<r²>	294.911
(<r²>)^1/2	17.173

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

using model chemistry: B3LYP/6-311G*

States and conformations

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