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	hartrees
Energy at 0K	-234.610041
Energy at 298.15K
HF Energy	-234.610041
Nuclear repulsion energy	207.164879

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3130	2994	32.92
2	A'	3127	2991	7.91
3	A'	3063	2930	30.97
4	A'	3058	2925	29.88
5	A'	3045	2913	38.22
6	A'	3042	2910	10.25
7	A'	2390	2287	0.03
8	A'	1505	1440	7.26
9	A'	1490	1425	1.13
10	A'	1477	1413	8.79
11	A'	1471	1407	2.20
12	A'	1424	1363	2.44
13	A'	1409	1348	1.76
14	A'	1396	1336	1.76
15	A'	1316	1259	7.20
16	A'	1171	1120	0.48
17	A'	1126	1077	2.06
18	A'	1058	1012	0.83
19	A'	1054	1008	0.23
20	A'	912	872	3.25
21	A'	774	741	0.18
22	A'	507	485	1.37
23	A'	347	332	0.27
24	A'	280	268	7.14
25	A'	96	92	2.30
26	A"	3128	2992	7.98
27	A"	3119	2984	60.14
28	A"	3096	2962	0.40
29	A"	3073	2939	3.41
30	A"	1503	1438	7.89
31	A"	1481	1417	8.19
32	A"	1333	1275	0.04
33	A"	1263	1208	0.01
34	A"	1124	1075	0.00
35	A"	1045	1000	0.29
36	A"	874	836	0.68
37	A"	732	701	2.37
38	A"	403	386	0.00
39	A"	223	213	1.68
40	A"	198	190	9.03
41	A"	6	6	0.49
42	A"	144i	138i	0.02

Atom	x (Å)	y (Å)	z (Å)
C1	1.277	-2.781	0.000
C2	-1.813	2.776	0.000
C3	0.949	-0.268	0.000
C4	0.000	0.840	0.000
C5	0.268	-1.641	0.000
C6	-0.816	1.714	0.000
H7	0.777	-3.750	0.000
H8	-2.821	2.361	0.000
H9	1.921	-2.739	0.878
H10	1.921	-2.739	-0.878
H11	-0.382	-1.712	-0.872
H12	-0.382	-1.712	0.872
H13	1.598	-0.184	-0.874
H14	1.598	-0.184	0.874
H15	-1.710	3.410	0.879
H16	-1.710	3.410	-0.879

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
C1		6.3584	2.5349	3.8401	1.5223	4.9588	1.0896	6.5755	1.0899	1.0899	2.1579	2.1579	2.7593	2.7593	6.9302	6.9302
C2	6.3584		4.1101	2.6520	4.8827	1.4563	7.0209	1.0903	6.7174	6.7174	4.7900	4.7900	4.6000	4.6000	1.0890	1.0890
C3	2.5349	4.1101		1.4590	1.5330	2.6541	3.4862	4.5964	2.7967	2.7967	2.1488	2.1488	1.0916	1.0916	4.6228	4.6228
C4	3.8401	2.6520	1.4590		2.4959	1.1957	4.6554	3.2050	4.1558	4.1558	2.7237	2.7237	2.0896	2.0896	3.2095	3.2095
C5	1.5223	4.8827	1.5330	2.4959		3.5262	2.1692	5.0559	2.1696	2.1696	1.0900	1.0900	2.1579	2.1579	5.4956	5.4956
C6	4.9588	1.4563	2.6541	1.1957	3.5262		5.6915	2.1068	5.3001	5.3001	3.5615	3.5615	3.1930	3.1930	2.1091	2.1091
H7	1.0896	7.0209	3.4862	4.6554	2.1692	5.6915		7.0916	1.7610	1.7610	2.5017	2.5017	3.7621	3.7621	7.6304	7.6304
H8	6.5755	1.0903	4.5964	3.2050	5.0559	2.1068	7.0916		7.0190	7.0190	4.8265	4.8265	5.1742	5.1742	1.7632	1.7632
H9	1.0899	6.7174	2.7967	4.1558	2.1696	5.3001	1.7610	7.0190		1.7565	3.0695	2.5217	3.1146	2.5752	7.1408	7.3539
H10	1.0899	6.7174	2.7967	4.1558	2.1696	5.3001	1.7610	7.0190	1.7565		2.5217	3.0695	2.5752	3.1146	7.3539	7.1408
H11	2.1579	4.7900	2.1488	2.7237	1.0900	3.5615	2.5017	4.8265	3.0695	2.5217		1.7437	2.5014	3.0501	5.5733	5.2910
H12	2.1579	4.7900	2.1488	2.7237	1.0900	3.5615	2.5017	4.8265	2.5217	3.0695	1.7437		3.0501	2.5014	5.2910	5.5733
H13	2.7593	4.6000	1.0916	2.0896	2.1579	3.1930	3.7621	5.1742	3.1146	2.5752	2.5014	3.0501		1.7470	5.1897	4.8848
H14	2.7593	4.6000	1.0916	2.0896	2.1579	3.1930	3.7621	5.1742	2.5752	3.1146	3.0501	2.5014	1.7470		4.8848	5.1897
H15	6.9302	1.0890	4.6228	3.2095	5.4956	2.1091	7.6304	1.7632	7.1408	7.3539	5.5733	5.2910	5.1897	4.8848		1.7585
H16	6.9302	1.0890	4.6228	3.2095	5.4956	2.1091	7.6304	1.7632	7.3539	7.1408	5.2910	5.5733	4.8848	5.1897	1.7585

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	C3	112.131	C1	C5	H11	110.301
C1	C5	H12	110.301	C2	C6	C4	179.855
C3	C4	C6	177.535	C3	C5	H11	108.843
C3	C5	H12	108.843	C4	C3	C5	113.044
C4	C3	H13	109.177	C4	C3	H14	109.177
C5	C1	H7	111.224	C5	C1	H9	111.238
C5	C1	H10	111.238	C5	C3	H13	109.459
C5	C3	H14	109.459	C6	C2	H8	110.828
C6	C2	H15	111.090	C6	C2	H16	111.090
H7	C1	H9	107.794	H7	C1	H10	107.794
H8	C2	H15	108.008	H8	C2	H16	108.008
H9	C1	H10	107.371	H11	C5	H12	106.231
H13	C3	H14	106.302	H15	C2	H16	107.676

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

using model chemistry: wB97X-D/aug-cc-pVTZ

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	-1.017
2	C	-0.792
3	C	-0.352
4	C	0.316
5	C	-0.277
6	C	-0.214
7	H	0.240
8	H	0.238
9	H	0.277
10	H	0.277
11	H	0.238
12	H	0.238
13	H	0.157
14	H	0.157
15	H	0.257
16	H	0.257

	x	y	z	Total
	-0.153	-0.116	0.000	0.192
CHELPG
AIM
ESP

	x	y	z
x	11.184	-2.921	0.000
y	-2.921	13.579	0.000
z	0.000	0.000	8.725

<r²>	291.268
(<r²>)^1/2	17.067

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

using model chemistry: wB97X-D/aug-cc-pVTZ

States and conformations

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