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	hartrees
Energy at 0K	-233.260001
Energy at 298.15K	-233.268802
Nuclear repulsion energy	207.096175

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3077	3020	19.76
2	A	3043	2986	5.62
3	A	2994	2938	26.30
4	A	2982	2926	14.75
5	A	2971	2916	30.72
6	A	2942	2887	23.68
7	A	2343	2299	0.06
8	A	1468	1441	8.37
9	A	1452	1425	1.29
10	A	1437	1410	9.09
11	A	1429	1403	0.99
12	A	1379	1353	0.03
13	A	1376	1351	6.54
14	A	1349	1324	3.92
15	A	1268	1245	3.45
16	A	1188	1166	5.94
17	A	1101	1080	5.96
18	A	1072	1052	0.27
19	A	1014	995	3.88
20	A	900	883	5.25
21	A	780	766	0.47
22	A	484	475	1.23
23	A	333	327	0.34
24	A	273	268	5.80
25	A	99	97	1.46
26	A	3062	3004	36.12
27	A	3043	2986	5.72
28	A	3033	2976	4.37
29	A	2975	2919	8.17
30	A	1459	1432	11.69
31	A	1437	1410	8.50
32	A	1278	1254	0.06
33	A	1215	1193	0.23
34	A	1084	1064	1.81
35	A	1014	995	3.84
36	A	846	830	0.75
37	A	730	716	5.14
38	A	369	362	0.00
39	A	250	245	0.11
40	A	222	218	8.38
41	A	85	83	0.35
42	A	18	18	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	1.254	-2.779	0.000
C2	-1.765	2.805	0.000
C3	0.931	-0.288	0.000
C4	0.000	0.817	0.000
C5	0.251	-1.651	0.000
C6	-0.812	1.724	0.000
H7	0.763	-3.766	0.000
H8	-2.806	2.432	0.000
H9	1.908	-2.731	0.890
H10	1.908	-2.731	-0.890
H11	-0.412	-1.718	-0.883
H12	-0.412	-1.718	0.883
H13	1.602	-0.223	-0.881
H14	1.602	-0.223	0.881
H15	-1.653	3.452	0.889
H16	-1.653	3.452	-0.889

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
C1		6.3477	2.5118	3.8084	1.5096	4.9536	1.1028	6.6060	1.1053	1.1053	2.1631	2.1631	2.7257	2.7257	6.9326	6.9326
C2	6.3477		4.1028	2.6584	4.8906	1.4418	7.0407	1.1055	6.7030	6.7030	4.8033	4.8033	4.6138	4.6138	1.1055	1.1055
C3	2.5118	4.1028		1.4447	1.5235	2.6611	3.4823	4.6219	2.7776	2.7776	2.1513	2.1513	1.1101	1.1101	4.6314	4.6314
C4	3.8084	2.6584	1.4447		2.4810	1.2166	4.6465	3.2377	4.1257	4.1257	2.7164	2.7164	2.1040	2.1040	3.2347	3.2347
C5	1.5096	4.8906	1.5235	2.4810		3.5378	2.1764	5.1005	2.1692	2.1692	1.1057	1.1057	2.1549	2.1549	5.5184	5.5184
C6	4.9536	1.4418	2.6611	1.2166	3.5378		5.7112	2.1167	5.2944	5.2944	3.5759	3.5759	3.2240	3.2240	2.1178	2.1178
H7	1.1028	7.0407	3.4823	4.6465	2.1764	5.7112		7.1525	1.7818	1.7818	2.5205	2.5205	3.7463	3.7463	7.6633	7.6633
H8	6.6060	1.1055	4.6219	3.2377	5.1005	2.1167	7.1525		7.0479	7.0479	4.8723	4.8723	5.2214	5.2214	1.7780	1.7780
H9	1.1053	6.7030	2.7776	4.1257	2.1692	5.2944	1.7818	7.0479		1.7792	3.0902	2.5314	3.0852	2.5262	7.1347	7.3532
H10	1.1053	6.7030	2.7776	4.1257	2.1692	5.2944	1.7818	7.0479	1.7792		2.5314	3.0902	2.5262	3.0852	7.3532	7.1347
H11	2.1631	4.8033	2.1513	2.7164	1.1057	3.5759	2.5205	4.8723	3.0902	2.5314		1.7656	2.5087	3.0669	5.6046	5.3171
H12	2.1631	4.8033	2.1513	2.7164	1.1057	3.5759	2.5205	4.8723	2.5314	3.0902	1.7656		3.0669	2.5087	5.3171	5.6046
H13	2.7257	4.6138	1.1101	2.1040	2.1549	3.2240	3.7463	5.2214	3.0852	2.5262	2.5087	3.0669		1.7628	5.2188	4.9092
H14	2.7257	4.6138	1.1101	2.1040	2.1549	3.2240	3.7463	5.2214	2.5262	3.0852	3.0669	2.5087	1.7628		4.9092	5.2188
H15	6.9326	1.1055	4.6314	3.2347	5.5184	2.1178	7.6633	1.7780	7.1347	7.3532	5.6046	5.3171	5.2188	4.9092		1.7786
H16	6.9326	1.1055	4.6314	3.2347	5.5184	2.1178	7.6633	1.7780	7.3532	7.1347	5.3171	5.6046	4.9092	5.2188	1.7786

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	C3	111.813	C1	C5	H11	110.653
C1	C5	H12	110.653	C2	C6	C4	179.575
C3	C4	C6	178.258	C3	C5	H11	108.784
C3	C5	H12	108.784	C4	C3	C5	113.383
C4	C3	H13	110.193	C4	C3	H14	110.193
C5	C1	H7	111.890	C5	C1	H9	111.165
C5	C1	H10	111.165	C5	C3	H13	108.806
C5	C3	H14	108.806	C6	C2	H8	111.715
C6	C2	H15	111.804	C6	C2	H16	111.804
H7	C1	H9	107.601	H7	C1	H10	107.601
H8	C2	H15	107.056	H8	C2	H16	107.056
H9	C1	H10	107.198	H11	C5	H12	105.957
H13	C3	H14	105.116	H15	C2	H16	107.108

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

using model chemistry: LSDA/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	-0.529
2	C	-0.709
3	C	-0.488
4	C	0.149
5	C	-0.312
6	C	0.015
7	H	0.178
8	H	0.208
9	H	0.172
10	H	0.172
11	H	0.176
12	H	0.176
13	H	0.188
14	H	0.188
15	H	0.208
16	H	0.208

	x	y	z	Total
	-0.155	-0.056	0.000	0.164
CHELPG
AIM
ESP

	x	y	z
x	9.789	-3.465	0.000
y	-3.465	12.281	0.000
z	0.000	0.000	7.018

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: LSDA/6-31G*

States and conformations

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