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	hartrees
Energy at 0K	-234.620510
Energy at 298.15K	-234.629416
Nuclear repulsion energy	205.885919

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3115	2993	36.49
2	A	3095	2974	14.65
3	A	3050	2930	31.59
4	A	3038	2919	26.31
5	A	3032	2913	41.44
6	A	3014	2896	24.86
7	A	2371	2278	0.02
8	A	1523	1463	3.25
9	A	1507	1448	0.46
10	A	1493	1435	5.41
11	A	1489	1430	1.33
12	A	1429	1373	1.80
13	A	1428	1372	5.99
14	A	1394	1339	2.24
15	A	1312	1261	17.05
16	A	1171	1126	0.11
17	A	1114	1070	2.43
18	A	1058	1016	1.08
19	A	1043	1002	0.98
20	A	897	862	2.74
21	A	771	741	0.23
22	A	486	467	1.20
23	A	338	325	0.26
24	A	279	268	5.14
25	A	102	98	1.35
26	A	3110	2988	65.96
27	A	3095	2974	14.57
28	A	3083	2962	4.59
29	A	3042	2923	10.46
30	A	1514	1455	5.87
31	A	1493	1434	5.08
32	A	1328	1276	0.01
33	A	1264	1215	0.10
34	A	1127	1083	0.33
35	A	1057	1016	1.27
36	A	878	843	0.51
37	A	748	718	2.68
38	A	381	366	0.00
39	A	246	236	0.07
40	A	222	213	7.27
41	A	84	81	0.29
42	A	16	16	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	1.220	-2.837	0.000
C2	-1.728	2.867	0.000
C3	0.931	-0.299	0.000
C4	0.000	0.831	0.000
C5	0.228	-1.673	0.000
C6	-0.786	1.751	0.000
H7	0.701	-3.801	0.000
H8	-2.765	2.512	0.000
H9	1.868	-2.809	0.884
H10	1.868	-2.809	-0.884
H11	-0.426	-1.735	-0.877
H12	-0.426	-1.735	0.877
H13	1.591	-0.232	-0.877
H14	1.591	-0.232	0.877
H15	-1.596	3.501	0.884
H16	-1.596	3.501	-0.884

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
C1		6.4211	2.5549	3.8660	1.5302	5.0077	1.0945	6.6710	1.0960	1.0960	2.1672	2.1672	2.7742	2.7742	6.9920	6.9920
C2	6.4211		4.1342	2.6703	4.9429	1.4605	7.0959	1.0960	6.7769	6.7769	4.8619	4.8619	4.6239	4.6239	1.0960	1.0960
C3	2.5549	4.1342		1.4640	1.5431	2.6737	3.5092	4.6436	2.8214	2.8214	2.1618	2.1618	1.0991	1.0991	4.6482	4.6482
C4	3.8660	2.6703	1.4640		2.5140	1.2098	4.6842	3.2361	4.1857	4.1857	2.7449	2.7449	2.1041	2.1041	3.2338	3.2338
C5	1.5302	4.9429	1.5431	2.5140		3.5705	2.1798	5.1450	2.1821	2.1821	1.0962	1.0962	2.1684	2.1684	5.5564	5.5564
C6	5.0077	1.4605	2.6737	1.2098	3.5705		5.7470	2.1208	5.3494	5.3494	3.6124	3.6124	3.2163	3.2163	2.1215	2.1215
H7	1.0945	7.0959	3.5092	4.6842	2.1798	5.7470		7.2015	1.7681	1.7681	2.5114	2.5114	3.7814	3.7814	7.7050	7.7050
H8	6.6710	1.0960	4.6436	3.2361	5.1450	2.1208	7.2015		7.1106	7.1106	4.9271	4.9271	5.2219	5.2219	1.7679	1.7679
H9	1.0960	6.7769	2.8214	4.1857	2.1821	5.3494	1.7681	7.1106		1.7681	3.0852	2.5331	3.1339	2.5925	7.1982	7.4122
H10	1.0960	6.7769	2.8214	4.1857	2.1821	5.3494	1.7681	7.1106	1.7681		2.5331	3.0852	2.5925	3.1339	7.4122	7.1982
H11	2.1672	4.8619	2.1618	2.7449	1.0962	3.6124	2.5114	4.9271	3.0852	2.5331		1.7545	2.5155	3.0666	5.6465	5.3647
H12	2.1672	4.8619	2.1618	2.7449	1.0962	3.6124	2.5114	4.9271	2.5331	3.0852	1.7545		3.0666	2.5155	5.3647	5.6465
H13	2.7742	4.6239	1.0991	2.1041	2.1684	3.2163	3.7814	5.2219	3.1339	2.5925	2.5155	3.0666		1.7533	5.2140	4.9077
H14	2.7742	4.6239	1.0991	2.1041	2.1684	3.2163	3.7814	5.2219	2.5925	3.1339	3.0666	2.5155	1.7533		4.9077	5.2140
H15	6.9920	1.0960	4.6482	3.2338	5.5564	2.1215	7.7050	1.7679	7.1982	7.4122	5.6465	5.3647	5.2140	4.9077		1.7682
H16	6.9920	1.0960	4.6482	3.2338	5.5564	2.1215	7.7050	1.7679	7.4122	7.1982	5.3647	5.6465	4.9077	5.2140	1.7682

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	C3	112.469	C1	C5	H11	110.118
C1	C5	H12	110.118	C2	C6	C4	179.688
C3	C4	C6	178.989	C3	C5	H11	108.808
C3	C5	H12	108.808	C4	C3	C5	113.415
C4	C3	H13	109.526	C4	C3	H14	109.526
C5	C1	H7	111.217	C5	C1	H9	111.308
C5	C1	H10	111.308	C5	C3	H13	109.145
C5	C3	H14	109.145	C6	C2	H8	111.311
C6	C2	H15	111.369	C6	C2	H16	111.369
H7	C1	H9	107.644	H7	C1	H10	107.644
H8	C2	H15	107.519	H8	C2	H16	107.519
H9	C1	H10	107.529	H11	C5	H12	106.317
H13	C3	H14	105.802	H15	C2	H16	107.550

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

using model chemistry: B3LYP/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	-0.316
2	C	-0.417
3	C	-0.283
4	C	0.082
5	C	-0.174
6	C	-0.060
7	H	0.104
8	H	0.135
9	H	0.103
10	H	0.103
11	H	0.106
12	H	0.106
13	H	0.120
14	H	0.120
15	H	0.135
16	H	0.135

	x	y	z	Total
	-0.116	-0.075	0.000	0.138
CHELPG
AIM
ESP

	x	y	z
x	9.339	-3.151	0.000
y	-3.151	11.983	0.000
z	0.000	0.000	6.925

<r²>	295.184
(<r²>)^1/2	17.181

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

using model chemistry: B3LYP/6-31G**

States and conformations

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