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	hartrees
Energy at 0K	-234.416153
Energy at 298.15K	-234.425187
Nuclear repulsion energy	206.183818

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3148	3002	36.52
2	A	3128	2983	14.94
3	A	3072	2930	29.36
4	A	3056	2915	30.95
5	A	3051	2910	40.10
6	A	3035	2894	25.59
7	A	2393	2282	0.03
8	A	1549	1477	8.62
9	A	1537	1466	1.74
10	A	1525	1455	9.63
11	A	1521	1451	0.81
12	A	1464	1396	0.47
13	A	1456	1388	5.77
14	A	1403	1338	1.97
15	A	1340	1278	6.06
16	A	1205	1150	0.50
17	A	1138	1086	6.21
18	A	1089	1038	2.48
19	A	1077	1027	0.75
20	A	919	876	4.55
21	A	784	748	0.41
22	A	507	483	1.22
23	A	346	330	0.85
24	A	284	271	6.28
25	A	103	98	1.85
26	A	3143	2998	66.28
27	A	3127	2982	14.88
28	A	3114	2970	4.80
29	A	3071	2928	10.06
30	A	1542	1470	10.09
31	A	1525	1454	8.93
32	A	1343	1281	0.06
33	A	1285	1226	0.12
34	A	1153	1100	0.98
35	A	1088	1038	2.82
36	A	902	860	0.66
37	A	766	731	4.54
38	A	412	392	0.01
39	A	237	226	0.20
40	A	221	211	9.33
41	A	81	78	0.36
42	A	28	27	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	1.235	-2.821	0.000
C2	-1.744	2.850	0.000
C3	0.932	-0.296	0.000
C4	0.000	0.828	0.000
C5	0.234	-1.669	0.000
C6	-0.795	1.745	0.000
H7	0.726	-3.789	0.000
H8	-2.777	2.490	0.000
H9	1.881	-2.783	0.884
H10	1.881	-2.783	-0.884
H11	-0.418	-1.734	-0.878
H12	-0.418	-1.734	0.878
H13	1.591	-0.233	-0.877
H14	1.591	-0.233	0.877
H15	-1.618	3.486	0.883
H16	-1.618	3.486	-0.883

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
C1		6.4065	2.5434	3.8530	1.5267	4.9977	1.0935	6.6563	1.0953	1.0953	2.1649	2.1649	2.7557	2.7557	6.9788	6.9788
C2	6.4065		4.1306	2.6701	4.9330	1.4564	7.0841	1.0948	6.7571	6.7571	4.8523	4.8523	4.6260	4.6260	1.0948	1.0948
C3	2.5434	4.1306		1.4606	1.5401	2.6742	3.4992	4.6391	2.8050	2.8050	2.1592	2.1592	1.0985	1.0985	4.6464	4.6464
C4	3.8530	2.6701	1.4606		2.5079	1.2137	4.6742	3.2362	4.1669	4.1669	2.7405	2.7405	2.1042	2.1042	3.2344	3.2344
C5	1.5267	4.9330	1.5401	2.5079		3.5659	2.1768	5.1342	2.1761	2.1761	1.0955	1.0955	2.1614	2.1614	5.5481	5.5481
C6	4.9977	1.4564	2.6742	1.2137	3.5659		5.7398	2.1173	5.3340	5.3340	3.6082	3.6082	3.2215	3.2215	2.1181	2.1181
H7	1.0935	7.0841	3.4992	4.6742	2.1768	5.7398		7.1900	1.7679	1.7679	2.5107	2.5107	3.7632	3.7632	7.6943	7.6943
H8	6.6563	1.0948	4.6391	3.2362	5.1342	2.1173	7.1900		7.0910	7.0910	4.9168	4.9168	5.2217	5.2217	1.7649	1.7649
H9	1.0953	6.7571	2.8050	4.1669	2.1761	5.3340	1.7679	7.0910		1.7683	3.0806	2.5270	3.1126	2.5667	7.1797	7.3939
H10	1.0953	6.7571	2.8050	4.1669	2.1761	5.3340	1.7679	7.0910	1.7683		2.5270	3.0806	2.5667	3.1126	7.3939	7.1797
H11	2.1649	4.8523	2.1592	2.7405	1.0955	3.6082	2.5107	4.9168	3.0806	2.5270		1.7556	2.5082	3.0609	5.6380	5.3562
H12	2.1649	4.8523	2.1592	2.7405	1.0955	3.6082	2.5107	4.9168	2.5270	3.0806	1.7556		3.0609	2.5082	5.3562	5.6380
H13	2.7557	4.6260	1.0985	2.1042	2.1614	3.2215	3.7632	5.2217	3.1126	2.5667	2.5082	3.0609		1.7532	5.2181	4.9127
H14	2.7557	4.6260	1.0985	2.1042	2.1614	3.2215	3.7632	5.2217	2.5667	3.1126	3.0609	2.5082	1.7532		4.9127	5.2181
H15	6.9788	1.0948	4.6464	3.2344	5.5481	2.1181	7.6943	1.7649	7.1797	7.3939	5.6380	5.3562	5.2181	4.9127		1.7652
H16	6.9788	1.0948	4.6464	3.2344	5.5481	2.1181	7.6943	1.7649	7.3939	7.1797	5.3562	5.6380	4.9127	5.2181	1.7652

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	C3	112.057	C1	C5	H11	110.208
C1	C5	H12	110.208	C2	C6	C4	179.728
C3	C4	C6	178.752	C3	C5	H11	108.848
C3	C5	H12	108.848	C4	C3	C5	113.365
C4	C3	H13	109.809	C4	C3	H14	109.809
C5	C1	H7	111.279	C5	C1	H9	111.120
C5	C1	H10	111.120	C5	C3	H13	108.848
C5	C3	H14	108.848	C6	C2	H8	111.399
C6	C2	H15	111.463	C6	C2	H16	111.463
H7	C1	H9	107.748	H7	C1	H10	107.748
H8	C2	H15	107.421	H8	C2	H16	107.421
H9	C1	H10	107.654	H11	C5	H12	106.502
H13	C3	H14	105.882	H15	C2	H16	107.453

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	-0.455
2	C	-0.460
3	C	-0.295
4	C	-0.041
5	C	-0.289
6	C	-0.153
7	H	0.155
8	H	0.186
9	H	0.152
10	H	0.152
11	H	0.162
12	H	0.162
13	H	0.177
14	H	0.177
15	H	0.186
16	H	0.186

	x	y	z	Total
	-0.130	-0.071	0.000	0.148
CHELPG
AIM
ESP

	x	y	z
x	9.073	-3.054	0.000
y	-3.054	11.431	0.000
z	0.000	0.000	6.705

<r²>	294.054
(<r²>)^1/2	17.148

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)