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	hartrees
Energy at 0K	-234.478796
Energy at 298.15K	-234.487712
Nuclear repulsion energy	206.700487

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3147	3004	31.00
2	A	3128	2987	11.14
3	A	3074	2935	27.49
4	A	3059	2920	26.27
5	A	3053	2915	36.64
6	A	3038	2901	23.02
7	A	2388	2280	0.03
8	A	1514	1446	4.43
9	A	1500	1432	0.59
10	A	1485	1418	6.27
11	A	1478	1412	1.26
12	A	1420	1356	1.17
13	A	1417	1353	4.92
14	A	1389	1326	2.54
15	A	1302	1243	12.35
16	A	1185	1131	0.91
17	A	1117	1066	3.16
18	A	1064	1016	0.69
19	A	1047	999	1.41
20	A	906	865	3.40
21	A	778	743	0.29
22	A	489	466	1.23
23	A	335	320	0.41
24	A	276	264	5.52
25	A	101	97	1.41
26	A	3140	2998	55.79
27	A	3127	2985	11.09
28	A	3115	2974	4.18
29	A	3073	2934	9.07
30	A	1506	1438	7.24
31	A	1485	1418	5.88
32	A	1323	1263	0.02
33	A	1256	1199	0.14
34	A	1118	1067	0.50
35	A	1046	999	1.57
36	A	870	831	0.53
37	A	741	708	3.21
38	A	383	366	0.00
39	A	243	232	0.06
40	A	222	212	7.90
41	A	84	80	0.31
42	A	27	26	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	1.221	-2.819	0.000
C2	-1.728	2.852	0.000
C3	0.928	-0.300	0.000
C4	0.000	0.824	0.000
C5	0.230	-1.665	0.000
C6	-0.787	1.743	0.000
H7	0.708	-3.783	0.000
H8	-2.761	2.494	0.000
H9	1.867	-2.787	0.882
H10	1.867	-2.787	-0.882
H11	-0.424	-1.727	-0.876
H12	-0.424	-1.727	0.876
H13	1.586	-0.231	-0.875
H14	1.586	-0.231	0.875
H15	-1.596	3.484	0.883
H16	-1.596	3.484	-0.883

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
C1		6.3912	2.5358	3.8423	1.5212	4.9836	1.0922	6.6396	1.0940	1.0940	2.1592	2.1592	2.7558	2.7558	6.9598	6.9598
C2	6.3912		4.1214	2.6635	4.9224	1.4545	7.0678	1.0936	6.7445	6.7445	4.8408	4.8408	4.6100	4.6100	1.0936	1.0936
C3	2.5358	4.1214		1.4580	1.5333	2.6669	3.4901	4.6280	2.8005	2.8005	2.1520	2.1520	1.0971	1.0971	4.6335	4.6335
C4	3.8423	2.6635	1.4580		2.4999	1.2090	4.6617	3.2268	4.1597	4.1597	2.7307	2.7307	2.0968	2.0968	3.2249	3.2249
C5	1.5212	4.9224	1.5333	2.4999		3.5558	2.1716	5.1228	2.1719	2.1719	1.0941	1.0941	2.1591	2.1591	5.5338	5.5338
C6	4.9836	1.4545	2.6669	1.2090	3.5558		5.7243	2.1127	5.3228	5.3228	3.5970	3.5970	3.2082	3.2082	2.1135	2.1135
H7	1.0922	7.0678	3.4901	4.6617	2.1716	5.7243		7.1723	1.7648	1.7648	2.5048	2.5048	3.7620	3.7620	7.6746	7.6746
H8	6.6396	1.0936	4.6280	3.2268	5.1228	2.1127	7.1723		7.0770	7.0770	4.9042	4.9042	5.2052	5.2052	1.7650	1.7650
H9	1.0940	6.7445	2.8005	4.1597	2.1719	5.3228	1.7648	7.0770		1.7645	3.0754	2.5236	3.1139	2.5707	7.1632	7.3774
H10	1.0940	6.7445	2.8005	4.1597	2.1719	5.3228	1.7648	7.0770	1.7645		2.5236	3.0754	2.5707	3.1139	7.3774	7.1632
H11	2.1592	4.8408	2.1520	2.7307	1.0941	3.5970	2.5048	4.9042	3.0754	2.5236		1.7510	2.5055	3.0565	5.6234	5.3414
H12	2.1592	4.8408	2.1520	2.7307	1.0941	3.5970	2.5048	4.9042	2.5236	3.0754	1.7510		3.0565	2.5055	5.3414	5.6234
H13	2.7558	4.6100	1.0971	2.0968	2.1591	3.2082	3.7620	5.2052	3.1139	2.5707	2.5055	3.0565		1.7502	5.1981	4.8919
H14	2.7558	4.6100	1.0971	2.0968	2.1591	3.2082	3.7620	5.2052	2.5707	3.1139	3.0565	2.5055	1.7502		4.8919	5.1981
H15	6.9598	1.0936	4.6335	3.2249	5.5338	2.1135	7.6746	1.7650	7.1632	7.3774	5.6234	5.3414	5.1981	4.8919		1.7654
H16	6.9598	1.0936	4.6335	3.2249	5.5338	2.1135	7.6746	1.7650	7.3774	7.1632	5.3414	5.6234	4.8919	5.1981	1.7654

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	C3	112.233	C1	C5	H11	110.232
C1	C5	H12	110.232	C2	C6	C4	179.724
C3	C4	C6	178.952	C3	C5	H11	108.827
C3	C5	H12	108.827	C4	C3	C5	113.360
C4	C3	H13	109.487	C4	C3	H14	109.487
C5	C1	H7	111.335	C5	C1	H9	111.254
C5	C1	H10	111.254	C5	C3	H13	109.210
C5	C3	H14	109.210	C6	C2	H8	111.232
C6	C2	H15	111.292	C6	C2	H16	111.292
H7	C1	H9	107.652	H7	C1	H10	107.652
H8	C2	H15	107.600	H8	C2	H16	107.600
H9	C1	H10	107.503	H11	C5	H12	106.297
H13	C3	H14	105.810	H15	C2	H16	107.636

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

using model chemistry: B1B95/6-31G**

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	-0.361
2	C	-0.437
3	C	-0.297
4	C	0.049
5	C	-0.224
6	C	-0.087
7	H	0.123
8	H	0.152
9	H	0.120
10	H	0.120
11	H	0.128
12	H	0.128
13	H	0.141
14	H	0.141
15	H	0.152
16	H	0.152

	x	y	z	Total
	-0.125	-0.081	0.000	0.149
CHELPG
AIM
ESP

	x	y	z
x	9.349	-3.157	0.000
y	-3.157	11.951	0.000
z	0.000	0.000	6.914

<r²>	292.583
(<r²>)^1/2	17.105

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

using model chemistry: B1B95/6-31G**

States and conformations

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