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	hartrees
Energy at 0K	-234.285685
Energy at 298.15K	-234.294431
Nuclear repulsion energy	205.597852

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3055	3024	27.27
2	A	3026	2994	9.70
3	A	2982	2951	28.13
4	A	2970	2940	22.78
5	A	2959	2929	40.76
6	A	2938	2908	25.76
7	A	2305	2281	0.03
8	A	1458	1443	3.68
9	A	1441	1426	0.49
10	A	1428	1413	5.52
11	A	1419	1404	1.23
12	A	1361	1347	2.27
13	A	1360	1346	4.72
14	A	1329	1315	1.31
15	A	1257	1244	14.28
16	A	1158	1146	3.32
17	A	1077	1066	2.33
18	A	1031	1020	0.81
19	A	1008	998	1.00
20	A	876	867	3.05
21	A	756	748	0.25
22	A	469	464	1.18
23	A	326	323	0.24
24	A	268	265	5.34
25	A	97	96	1.47
26	A	3048	3016	47.42
27	A	3025	2994	9.81
28	A	3019	2988	4.56
29	A	2968	2937	8.75
30	A	1450	1435	6.04
31	A	1427	1412	5.18
32	A	1277	1264	0.00
33	A	1212	1200	0.06
34	A	1079	1068	0.41
35	A	1008	997	1.14
36	A	841	833	0.60
37	A	720	713	3.11
38	A	358	354	0.00
39	A	241	239	0.02
40	A	214	211	7.86
41	A	82	81	0.31
42	A	27	27	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	1.250	-2.822	0.000
C2	-1.764	2.839	0.000
C3	0.937	-0.286	0.000
C4	0.000	0.832	0.000
C5	0.245	-1.667	0.000
C6	-0.806	1.743	0.000
H7	0.738	-3.798	0.000
H8	-2.804	2.467	0.000
H9	1.902	-2.786	0.889
H10	1.902	-2.786	-0.889
H11	-0.414	-1.733	-0.883
H12	-0.414	-1.733	0.883
H13	1.604	-0.216	-0.881
H14	1.604	-0.216	0.881
H15	-1.645	3.482	0.890
H16	-1.645	3.482	-0.890

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
C1		6.4131	2.5556	3.8614	1.5306	5.0065	1.1015	6.6636	1.1035	1.1035	2.1758	2.1758	2.7739	2.7739	6.9934	6.9934
C2	6.4131		4.1304	2.6723	4.9336	1.4556	7.0928	1.1039	6.7728	6.7728	4.8476	4.8476	4.6319	4.6319	1.1039	1.1039
C3	2.5556	4.1304		1.4583	1.5451	2.6749	3.5178	4.6446	2.8238	2.8238	2.1679	2.1679	1.1075	1.1075	4.6533	4.6533
C4	3.8614	2.6723	1.4583		2.5106	1.2168	4.6878	3.2458	4.1828	4.1828	2.7432	2.7432	2.1090	2.1090	3.2436	3.2436
C5	1.5306	4.9336	1.5451	2.5106		3.5684	2.1871	5.1368	2.1881	2.1881	1.1037	1.1037	2.1747	2.1747	5.5564	5.5564
C6	5.0065	1.4556	2.6749	1.2168	3.5684		5.7519	2.1246	5.3514	5.3514	3.6072	3.6072	3.2286	3.2286	2.1256	2.1256
H7	1.1015	7.0928	3.5178	4.6878	2.1871	5.7519		7.1968	1.7798	1.7798	2.5243	2.5243	3.7890	3.7890	7.7112	7.7112
H8	6.6636	1.1039	4.6446	3.2458	5.1368	2.1246	7.1968		7.1083	7.1083	4.9118	4.9118	5.2349	5.2349	1.7782	1.7782
H9	1.1035	6.7728	2.8238	4.1828	2.1881	5.3514	1.7798	7.1083		1.7790	3.1006	2.5444	3.1355	2.5875	7.2018	7.4183
H10	1.1035	6.7728	2.8238	4.1828	2.1881	5.3514	1.7798	7.1083	1.7790		2.5444	3.1006	2.5875	3.1355	7.4183	7.2018
H11	2.1758	4.8476	2.1679	2.7432	1.1037	3.6072	2.5243	4.9118	3.1006	2.5444		1.7650	2.5248	3.0800	5.6430	5.3576
H12	2.1758	4.8476	2.1679	2.7432	1.1037	3.6072	2.5243	4.9118	2.5444	3.1006	1.7650		3.0800	2.5248	5.3576	5.6430
H13	2.7739	4.6319	1.1075	2.1090	2.1747	3.2286	3.7890	5.2349	3.1355	2.5875	2.5248	3.0800		1.7630	5.2313	4.9224
H14	2.7739	4.6319	1.1075	2.1090	2.1747	3.2286	3.7890	5.2349	2.5875	3.1355	3.0800	2.5248	1.7630		4.9224	5.2313
H15	6.9934	1.1039	4.6533	3.2436	5.5564	2.1256	7.7112	1.7782	7.2018	7.4183	5.6430	5.3576	5.2313	4.9224		1.7790
H16	6.9934	1.1039	4.6533	3.2436	5.5564	2.1256	7.7112	1.7782	7.4183	7.2018	5.3576	5.6430	4.9224	5.2313	1.7790

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	C3	112.380	C1	C5	H11	110.320
C1	C5	H12	110.320	C2	C6	C4	179.661
C3	C4	C6	178.505	C3	C5	H11	108.714
C3	C5	H12	108.714	C4	C3	C5	113.389
C4	C3	H13	109.804	C4	C3	H14	109.804
C5	C1	H7	111.342	C5	C1	H9	111.301
C5	C1	H10	111.301	C5	C3	H13	109.026
C5	C3	H14	109.026	C6	C2	H8	111.479
C6	C2	H15	111.563	C6	C2	H16	111.563
H7	C1	H9	107.638	H7	C1	H10	107.638
H8	C2	H15	107.309	H8	C2	H16	107.309
H9	C1	H10	107.424	H11	C5	H12	106.182
H13	C3	H14	105.485	H15	C2	H16	107.376

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

using model chemistry: PBEPBE/6-31G(2df,p)

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	-0.415
2	C	-0.546
3	C	-0.375
4	C	0.051
5	C	-0.180
6	C	0.112
7	H	0.126
8	H	0.156
9	H	0.126
10	H	0.126
11	H	0.120
12	H	0.120
13	H	0.133
14	H	0.133
15	H	0.156
16	H	0.156

	x	y	z	Total
	-0.136	-0.093	0.000	0.164
CHELPG
AIM
ESP

	x	y	z
x	10.077	-3.445	0.000
y	-3.445	12.871	0.000
z	0.000	0.000	7.353

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: PBEPBE/6-31G(2df,p)

States and conformations

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