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	hartrees
Energy at 0K	-234.326299
Energy at 298.15K	-234.335274
Nuclear repulsion energy	206.524056

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3150	2995	32.04
2	A	3132	2978	11.36
3	A	3078	2927	28.86
4	A	3063	2913	24.31
5	A	3059	2910	38.44
6	A	3040	2891	22.67
7	A	2393	2276	0.03
8	A	1534	1459	5.47
9	A	1519	1445	0.64
10	A	1506	1433	6.99
11	A	1501	1428	1.30
12	A	1441	1370	2.35
13	A	1439	1369	3.87
14	A	1407	1338	3.08
15	A	1320	1255	11.36
16	A	1195	1136	0.42
17	A	1130	1074	3.70
18	A	1073	1020	0.73
19	A	1064	1012	1.60
20	A	914	870	3.53
21	A	784	745	0.27
22	A	493	469	1.23
23	A	340	324	0.29
24	A	280	266	5.71
25	A	102	97	1.46
26	A	3142	2988	58.51
27	A	3131	2978	11.24
28	A	3116	2963	3.34
29	A	3074	2923	9.10
30	A	1528	1453	8.20
31	A	1507	1433	6.54
32	A	1339	1273	0.02
33	A	1273	1211	0.14
34	A	1135	1080	0.61
35	A	1064	1012	1.77
36	A	882	839	0.56
37	A	751	714	3.41
38	A	382	364	0.00
39	A	251	239	0.08
40	A	224	213	8.04
41	A	87	82	0.31
42	A	36	34	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	1.240	-2.812	0.000
C2	-1.760	2.834	0.000
C3	0.941	-0.292	0.000
C4	0.000	0.828	0.000
C5	0.244	-1.658	0.000
C6	-0.799	1.736	0.000
H7	0.724	-3.778	0.000
H8	-2.789	2.457	0.000
H9	1.886	-2.778	0.884
H10	1.886	-2.778	-0.884
H11	-0.410	-1.723	-0.877
H12	-0.410	-1.723	0.877
H13	1.595	-0.217	-0.879
H14	1.595	-0.217	0.879
H15	-1.636	3.468	0.884
H16	-1.636	3.468	-0.884

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
C1		6.3938	2.5377	3.8452	1.5243	4.9843	1.0949	6.6323	1.0956	1.0956	2.1625	2.1625	2.7625	2.7625	6.9636	6.9636
C2	6.3938		4.1319	2.6691	4.9190	1.4593	7.0630	1.0954	6.7513	6.7513	4.8335	4.8335	4.6194	4.6194	1.0949	1.0949
C3	2.5377	4.1319		1.4629	1.5335	2.6726	3.4925	4.6333	2.8030	2.8030	2.1547	2.1547	1.0974	1.0974	4.6434	4.6434
C4	3.8452	2.6691	1.4629		2.4976	1.2099	4.6620	3.2294	4.1647	4.1647	2.7284	2.7284	2.0993	2.0993	3.2293	3.2293
C5	1.5243	4.9190	1.5335	2.4976		3.5507	2.1733	5.1114	2.1756	2.1756	1.0960	1.0960	2.1613	2.1613	5.5309	5.5309
C6	4.9843	1.4593	2.6726	1.2099	3.5507		5.7201	2.1157	5.3267	5.3267	3.5898	3.5898	3.2122	3.2122	2.1169	2.1169
H7	1.0949	7.0630	3.4925	4.6620	2.1733	5.7201		7.1555	1.7695	1.7695	2.5050	2.5050	3.7693	3.7693	7.6713	7.6713
H8	6.6323	1.0954	4.6333	3.2294	5.1114	2.1157	7.1555		7.0739	7.0739	4.8886	4.8886	5.2090	5.2090	1.7702	1.7702
H9	1.0956	6.7513	2.8030	4.1647	2.1756	5.3267	1.7695	7.0739		1.7683	3.0800	2.5266	3.1229	2.5779	7.1710	7.3858
H10	1.0956	6.7513	2.8030	4.1647	2.1756	5.3267	1.7695	7.0739	1.7683		2.5266	3.0800	2.5779	3.1229	7.3858	7.1710
H11	2.1625	4.8335	2.1547	2.7284	1.0960	3.5898	2.5050	4.8886	3.0800	2.5266		1.7545	2.5070	3.0607	5.6173	5.3340
H12	2.1625	4.8335	2.1547	2.7284	1.0960	3.5898	2.5050	4.8886	2.5266	3.0800	1.7545		3.0607	2.5070	5.3340	5.6173
H13	2.7625	4.6194	1.0974	2.0993	2.1613	3.2122	3.7693	5.2090	3.1229	2.5779	2.5070	3.0607		1.7571	5.2080	4.9007
H14	2.7625	4.6194	1.0974	2.0993	2.1613	3.2122	3.7693	5.2090	2.5779	3.1229	3.0607	2.5070	1.7571		4.9007	5.2080
H15	6.9636	1.0949	4.6434	3.2293	5.5309	2.1169	7.6713	1.7702	7.1710	7.3858	5.6173	5.3340	5.2080	4.9007		1.7680
H16	6.9636	1.0949	4.6434	3.2293	5.5309	2.1169	7.6713	1.7702	7.3858	7.1710	5.3340	5.6173	4.9007	5.2080	1.7680

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	C3	112.173	C1	C5	H11	110.157
C1	C5	H12	110.157	C2	C6	C4	179.833
C3	C4	C6	178.701	C3	C5	H11	108.916
C3	C5	H12	108.916	C4	C3	C5	112.903
C4	C3	H13	109.323	C4	C3	H14	109.323
C5	C1	H7	111.085	C5	C1	H9	111.226
C5	C1	H10	111.226	C5	C3	H13	109.355
C5	C3	H14	109.355	C6	C2	H8	111.020
C6	C2	H15	111.151	C6	C2	H16	111.151
H7	C1	H9	107.762	H7	C1	H10	107.762
H8	C2	H15	107.839	H8	C2	H16	107.839
H9	C1	H10	107.608	H11	C5	H12	106.337
H13	C3	H14	106.371	H15	C2	H16	107.683

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

using model chemistry: HSEh1PBE/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	-0.515
2	C	-0.632
3	C	-0.436
4	C	0.081
5	C	-0.312
6	C	-0.032
7	H	0.175
8	H	0.202
9	H	0.168
10	H	0.168
11	H	0.175
12	H	0.175
13	H	0.189
14	H	0.189
15	H	0.202
16	H	0.202

	x	y	z	Total
	-0.130	-0.080	0.000	0.153
CHELPG
AIM
ESP

	x	y	z
x	9.282	-3.125	0.000
y	-3.125	11.706	0.000
z	0.000	0.000	6.834

<r²>	292.754
(<r²>)^1/2	17.110

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

using model chemistry: HSEh1PBE/6-31G*

States and conformations

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