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	hartrees
Energy at 0K	-234.279500
Energy at 298.15K	-234.288234
Nuclear repulsion energy	205.221187

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3064	3022	29.57
2	A	3035	2993	11.48
3	A	2990	2949	29.25
4	A	2978	2937	24.52
5	A	2966	2926	42.16
6	A	2945	2905	27.22
7	A	2304	2272	0.02
8	A	1472	1452	4.13
9	A	1457	1437	0.60
10	A	1441	1422	5.99
11	A	1434	1414	1.09
12	A	1377	1358	1.77
13	A	1374	1355	5.30
14	A	1341	1323	2.04
15	A	1263	1246	13.84
16	A	1161	1145	1.97
17	A	1082	1067	3.46
18	A	1032	1017	0.78
19	A	1014	1000	1.76
20	A	879	867	3.67
21	A	760	749	0.30
22	A	463	457	1.49
23	A	326	321	0.13
24	A	267	263	5.41
25	A	98	97	1.44
26	A	3056	3014	52.29
27	A	3034	2992	11.60
28	A	3028	2987	5.26
29	A	2977	2936	10.48
30	A	1465	1445	6.95
31	A	1441	1421	5.62
32	A	1284	1267	0.02
33	A	1219	1203	0.13
34	A	1085	1070	0.80
35	A	1014	1000	1.98
36	A	847	836	0.64
37	A	726	716	3.72
38	A	347	343	0.00
39	A	243	240	0.03
40	A	216	213	7.79
41	A	83	82	0.34
42	A	25	25	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	1.240	-2.834	0.000
C2	-1.750	2.861	0.000
C3	0.934	-0.295	0.000
C4	0.000	0.830	0.000
C5	0.238	-1.675	0.000
C6	-0.800	1.753	0.000
H7	0.726	-3.808	0.000
H8	-2.793	2.498	0.000
H9	1.892	-2.800	0.890
H10	1.892	-2.800	-0.890
H11	-0.421	-1.740	-0.883
H12	-0.421	-1.740	0.883
H13	1.601	-0.227	-0.882
H14	1.601	-0.227	0.882
H15	-1.625	3.502	0.890
H16	-1.625	3.502	-0.890

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
C1		6.4315	2.5570	3.8677	1.5311	5.0201	1.1018	6.6852	1.1036	1.1036	2.1759	2.1759	2.7759	2.7759	7.0099	7.0099
C2	6.4315		4.1430	2.6807	4.9527	1.4588	7.1135	1.1040	6.7898	6.7898	4.8693	4.8693	4.6410	4.6410	1.1040	1.1040
C3	2.5570	4.1430		1.4624	1.5459	2.6841	3.5194	4.6578	2.8258	2.8258	2.1690	2.1690	1.1078	1.1078	4.6646	4.6646
C4	3.8677	2.6807	1.4624		2.5167	1.2219	4.6946	3.2532	4.1893	4.1893	2.7497	2.7497	2.1114	2.1114	3.2513	3.2513
C5	1.5311	4.9527	1.5459	2.5167		3.5826	2.1877	5.1584	2.1888	2.1888	1.1041	1.1041	2.1757	2.1757	5.5740	5.5740
C6	5.0201	1.4588	2.6841	1.2219	3.5826		5.7670	2.1273	5.3642	5.3642	3.6229	3.6229	3.2349	3.2349	2.1283	2.1283
H7	1.1018	7.1135	3.5194	4.6946	2.1877	5.7670		7.2216	1.7798	1.7798	2.5244	2.5244	3.7910	3.7910	7.7302	7.7302
H8	6.6852	1.1040	4.6578	3.2532	5.1584	2.1273	7.2216		7.1284	7.1284	4.9363	4.9363	5.2450	5.2450	1.7788	1.7788
H9	1.1036	6.7898	2.8258	4.1893	2.1888	5.3642	1.7798	7.1284		1.7794	3.1012	2.5446	3.1381	2.5901	7.2171	7.4332
H10	1.1036	6.7898	2.8258	4.1893	2.1888	5.3642	1.7798	7.1284	1.7794		2.5446	3.1012	2.5901	3.1381	7.4332	7.2171
H11	2.1759	4.8693	2.1690	2.7497	1.1041	3.6229	2.5244	4.9363	3.1012	2.5446		1.7660	2.5256	3.0813	5.6629	5.3783
H12	2.1759	4.8693	2.1690	2.7497	1.1041	3.6229	2.5244	4.9363	2.5446	3.1012	1.7660		3.0813	2.5256	5.3783	5.6629
H13	2.7759	4.6410	1.1078	2.1114	2.1757	3.2349	3.7910	5.2450	3.1381	2.5901	2.5256	3.0813		1.7644	5.2391	4.9304
H14	2.7759	4.6410	1.1078	2.1114	2.1757	3.2349	3.7910	5.2450	2.5901	3.1381	3.0813	2.5256	1.7644		4.9304	5.2391
H15	7.0099	1.1040	4.6646	3.2513	5.5740	2.1283	7.7302	1.7788	7.2171	7.4332	5.6629	5.3783	5.2391	4.9304		1.7794
H16	7.0099	1.1040	4.6646	3.2513	5.5740	2.1283	7.7302	1.7788	7.4332	7.2171	5.3783	5.6629	4.9304	5.2391	1.7794

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	C3	112.404	C1	C5	H11	110.277
C1	C5	H12	110.277	C2	C6	C4	179.700
C3	C4	C6	178.795	C3	C5	H11	108.728
C3	C5	H12	108.728	C4	C3	C5	113.532
C4	C3	H13	109.695	C4	C3	H14	109.695
C5	C1	H7	111.344	C5	C1	H9	111.321
C5	C1	H10	111.321	C5	C3	H13	109.024
C5	C3	H14	109.024	C6	C2	H8	111.461
C6	C2	H15	111.537	C6	C2	H16	111.537
H7	C1	H9	107.607	H7	C1	H10	107.607
H8	C2	H15	107.338	H8	C2	H16	107.338
H9	C1	H10	107.441	H11	C5	H12	106.216
H13	C3	H14	105.560	H15	C2	H16	107.391

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

using model chemistry: PBEPBE/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	-0.365
2	C	-0.480
3	C	-0.336
4	C	0.093
5	C	-0.213
6	C	-0.041
7	H	0.121
8	H	0.152
9	H	0.120
10	H	0.120
11	H	0.125
12	H	0.125
13	H	0.137
14	H	0.137
15	H	0.152
16	H	0.152

	x	y	z
x	9.747	-3.458	0.000
y	-3.458	12.567	0.000
z	0.000	0.000	7.061

<r²>	296.386
(<r²>)^1/2	17.216

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

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

States and conformations

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