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	hartrees
Energy at 0K	-233.022792
Energy at 298.15K	-233.032132
Nuclear repulsion energy	207.077982

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3254	2943	25.88
2	A	3237	2927	71.88
3	A	3193	2888	64.36
4	A	3193	2887	22.78
5	A	3187	2882	27.72
6	A	3172	2869	36.59
7	A	2538	2295	0.02
8	A	1641	1484	5.20
9	A	1625	1470	0.42
10	A	1617	1462	6.46
11	A	1614	1460	2.10
12	A	1552	1404	0.65
13	A	1549	1401	5.59
14	A	1527	1381	3.76
15	A	1428	1291	12.92
16	A	1215	1099	4.34
17	A	1204	1088	0.06
18	A	1161	1050	0.03
19	A	1105	1000	1.95
20	A	959	867	2.38
21	A	808	731	0.20
22	A	561	507	0.78
23	A	371	336	1.22
24	A	308	279	7.34
25	A	111	100	1.92
26	A	3253	2942	26.58
27	A	3243	2933	127.56
28	A	3217	2910	0.23
29	A	3203	2897	2.98
30	A	1632	1476	7.13
31	A	1616	1462	6.36
32	A	1445	1307	0.02
33	A	1377	1245	0.09
34	A	1230	1112	0.01
35	A	1160	1049	0.03
36	A	946	855	0.36
37	A	796	720	1.38
38	A	475	429	0.06
39	A	258	233	0.28
40	A	236	213	10.06
41	A	89	81	0.36
42	A	8	7	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	1.183	-2.840	0.000
C2	-1.689	2.878	0.000
C3	0.927	-0.311	0.000
C4	0.000	0.831	0.000
C5	0.208	-1.665	0.000
C6	-0.757	1.744	0.000
H7	0.654	-3.787	0.000
H8	-2.715	2.532	0.000
H9	1.824	-2.822	0.876
H10	1.824	-2.822	-0.876
H11	-0.440	-1.722	-0.869
H12	-0.440	-1.722	0.869
H13	1.574	-0.238	-0.870
H14	1.574	-0.238	0.870
H15	-1.541	3.497	0.877
H16	-1.541	3.497	-0.877

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
C1		6.3981	2.5415	3.8568	1.5262	4.9770	1.0849	6.6368	1.0861	1.0861	2.1535	2.1535	2.7704	2.7704	6.9526	6.9526
C2	6.3981		4.1245	2.6533	4.9234	1.4676	7.0643	1.0836	6.7529	6.7529	4.8454	4.8454	4.5946	4.5946	1.0836	1.0836
C3	2.5415	4.1245		1.4712	1.5336	2.6569	3.4864	4.6204	2.8071	2.8071	2.1485	2.1485	1.0861	1.0861	4.6218	4.6218
C4	3.8568	2.6533	1.4712		2.5055	1.1857	4.6641	3.2038	4.1768	4.1768	2.7332	2.7332	2.0921	2.0921	3.2014	3.2014
C5	1.5262	4.9234	1.5336	2.5055		3.5432	2.1676	5.1148	2.1724	2.1724	1.0856	1.0856	2.1583	2.1583	5.5205	5.5205
C6	4.9770	1.4676	2.6569	1.1857	3.5432		5.7076	2.1108	5.3180	5.3180	3.5875	3.5875	3.1809	3.1809	2.1112	2.1112
H7	1.0849	7.0643	3.4864	4.6641	2.1676	5.7076		7.1606	1.7514	1.7514	2.4927	2.4927	3.7673	3.7673	7.6573	7.6573
H8	6.6368	1.0836	4.6204	3.2038	5.1148	2.1108	7.1606		7.0740	7.0740	4.9021	4.9021	5.1793	5.1793	1.7548	1.7548
H9	1.0861	6.7529	2.8071	4.1768	2.1724	5.3180	1.7514	7.0740		1.7529	3.0633	2.5171	3.1287	2.5961	7.1593	7.3710
H10	1.0861	6.7529	2.8071	4.1768	2.1724	5.3180	1.7514	7.0740	1.7529		2.5171	3.0633	2.5961	3.1287	7.3710	7.1593
H11	2.1535	4.8454	2.1485	2.7332	1.0856	3.5875	2.4927	4.9021	3.0633	2.5171		1.7388	2.5012	3.0464	5.6126	5.3339
H12	2.1535	4.8454	2.1485	2.7332	1.0856	3.5875	2.4927	4.9021	2.5171	3.0633	1.7388		3.0464	2.5012	5.3339	5.6126
H13	2.7704	4.5946	1.0861	2.0921	2.1583	3.1809	3.7673	5.1793	3.1287	2.5961	2.5012	3.0464		1.7394	5.1677	4.8634
H14	2.7704	4.5946	1.0861	2.0921	2.1583	3.1809	3.7673	5.1793	2.5961	3.1287	3.0464	2.5012	1.7394		4.8634	5.1677
H15	6.9526	1.0836	4.6218	3.2014	5.5205	2.1112	7.6573	1.7548	7.1593	7.3710	5.6126	5.3339	5.1677	4.8634		1.7548
H16	6.9526	1.0836	4.6218	3.2014	5.5205	2.1112	7.6573	1.7548	7.3710	7.1593	5.3339	5.6126	4.8634	5.1677	1.7548

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	C3	112.320	C1	C5	H11	109.931
C1	C5	H12	109.931	C2	C6	C4	179.702
C3	C4	C6	179.370	C3	C5	H11	109.028
C3	C5	H12	109.028	C4	C3	C5	112.970
C4	C3	H13	108.856	C4	C3	H14	108.856
C5	C1	H7	111.102	C5	C1	H9	111.412
C5	C1	H10	111.412	C5	C3	H13	109.769
C5	C3	H14	109.769	C6	C2	H8	110.756
C6	C2	H15	110.790	C6	C2	H16	110.790
H7	C1	H9	107.561	H7	C1	H10	107.561
H8	C2	H15	108.132	H8	C2	H16	108.132
H9	C1	H10	107.597	H11	C5	H12	106.422
H13	C3	H14	106.401	H15	C2	H16	108.135

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

using model chemistry: HF/6-311G*

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	CHELPG	ESP
1	C	-0.633	-0.241	-0.412
2	C	-0.715	0.113	-0.250
3	C	-0.586	0.411	0.251
4	C	0.022	-0.362	-0.405
5	C	-0.371	0.167	0.176
6	C	0.029	-0.093	0.039
7	H	0.213	0.071	0.111
8	H	0.243	0.012	0.103
9	H	0.207	0.036	0.085
10	H	0.207	0.036	0.085
11	H	0.212	-0.042	-0.013
12	H	0.212	-0.042	-0.013
13	H	0.237	-0.050	0.010
14	H	0.237	-0.050	0.010
15	H	0.243	0.018	0.111
16	H	0.243	0.018	0.111

	x	y	z	Total
	-0.122	-0.074	0.000	0.142
CHELPG
AIM
ESP	-0.120	-0.047	0.000	0.129

	x	y	z
x	9.106	-2.597	0.000
y	-2.597	11.383	0.000
z	0.000	0.000	7.041

<r²>	293.115
(<r²>)^1/2	17.121

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

using model chemistry: HF/6-311G*

States and conformations

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