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	hartrees
Energy at 0K	-234.466138
Energy at 298.15K	-234.474855
Nuclear repulsion energy	204.039212

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3018	3023	37.44
2	A	2993	2998	14.32
3	A	2954	2958	30.30
4	A	2945	2950	32.40
5	A	2936	2940	51.28
6	A	2914	2919	30.93
7	A	2282	2285	0.02
8	A	1442	1444	2.37
9	A	1426	1428	0.34
10	A	1409	1411	5.06
11	A	1407	1409	1.71
12	A	1362	1365	0.40
13	A	1359	1361	9.77
14	A	1330	1332	1.48
15	A	1259	1261	22.59
16	A	1142	1144	1.11
17	A	1070	1072	1.28
18	A	1011	1013	0.84
19	A	1009	1011	1.25
20	A	867	868	2.50
21	A	749	750	0.16
22	A	465	466	1.28
23	A	328	329	0.17
24	A	268	268	5.33
25	A	99	99	1.48
26	A	3011	3016	66.79
27	A	2992	2997	14.44
28	A	2983	2988	6.56
29	A	2937	2942	11.54
30	A	1431	1434	4.94
31	A	1409	1411	5.18
32	A	1275	1277	0.00
33	A	1212	1214	0.06
34	A	1082	1083	0.24
35	A	1010	1012	1.12
36	A	847	848	0.55
37	A	731	732	2.46
38	A	353	353	0.00
39	A	246	246	0.01
40	A	213	213	7.51
41	A	84	84	0.36
42	A	6	6	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	1.232	-2.859	0.000
C2	-1.739	2.891	0.000
C3	0.934	-0.302	0.000
C4	0.000	0.835	0.000
C5	0.230	-1.689	0.000
C6	-0.794	1.768	0.000
H7	0.710	-3.837	0.000
H8	-2.792	2.537	0.000
H9	1.890	-2.830	0.895
H10	1.890	-2.830	-0.895
H11	-0.433	-1.753	-0.889
H12	-0.433	-1.753	0.889
H13	1.603	-0.233	-0.887
H14	1.603	-0.233	0.887
H15	-1.607	3.535	0.895
H16	-1.607	3.535	-0.895

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
C1		6.4721	2.5740	3.8939	1.5401	5.0509	1.1088	6.7311	1.1107	1.1107	2.1875	2.1875	2.7964	2.7964	7.0532	7.0532
C2	6.4721		4.1642	2.6929	4.9855	1.4677	7.1595	1.1107	6.8334	6.8334	4.9055	4.9055	4.6603	4.6603	1.1107	1.1107
C3	2.5740	4.1642		1.4714	1.5551	2.6964	3.5417	4.6842	2.8466	2.8466	2.1827	2.1827	1.1138	1.1138	4.6886	4.6886
C4	3.8939	2.6929	1.4714		2.5346	1.2252	4.7254	3.2699	4.2192	4.2192	2.7707	2.7707	2.1210	2.1210	3.2674	3.2674
C5	1.5401	4.9855	1.5551	2.5346		3.6056	2.2005	5.1956	2.2034	2.2034	1.1108	1.1108	2.1892	2.1892	5.6100	5.6100
C6	5.0509	1.4677	2.6964	1.2252	3.6056		5.8028	2.1407	5.3983	5.3983	3.6494	3.6494	3.2464	3.2464	2.1415	2.1415
H7	1.1088	7.1595	3.5417	4.7254	2.2005	5.8028		7.2723	1.7908	1.7908	2.5370	2.5370	3.8175	3.8175	7.7792	7.7792
H8	6.7311	1.1107	4.6842	3.2699	5.1956	2.1407	7.2723		7.1777	7.1777	4.9760	4.9760	5.2706	5.2706	1.7893	1.7893
H9	1.1107	6.8334	2.8466	4.2192	2.2034	5.3983	1.7908	7.1777		1.7896	3.1200	2.5601	3.1625	2.6125	7.2623	7.4796
H10	1.1107	6.8334	2.8466	4.2192	2.2034	5.3983	1.7908	7.1777	1.7896		2.5601	3.1200	2.6125	3.1625	7.4796	7.2623
H11	2.1875	4.9055	2.1827	2.7707	1.1108	3.6494	2.5370	4.9760	3.1200	2.5601		1.7771	2.5414	3.1004	5.7034	5.4174
H12	2.1875	4.9055	2.1827	2.7707	1.1108	3.6494	2.5370	4.9760	2.5601	3.1200	1.7771		3.1004	2.5414	5.4174	5.7034
H13	2.7964	4.6603	1.1138	2.1210	2.1892	3.2464	3.8175	5.2706	3.1625	2.6125	2.5414	3.1004		1.7747	5.2616	4.9505
H14	2.7964	4.6603	1.1138	2.1210	2.1892	3.2464	3.8175	5.2706	2.6125	3.1625	3.1004	2.5414	1.7747		4.9505	5.2616
H15	7.0532	1.1107	4.6886	3.2674	5.6100	2.1415	7.7792	1.7893	7.2623	7.4796	5.7034	5.4174	5.2616	4.9505		1.7899
H16	7.0532	1.1107	4.6886	3.2674	5.6100	2.1415	7.7792	1.7893	7.4796	7.2623	5.4174	5.7034	4.9505	5.2616	1.7899

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	C3	112.529	C1	C5	H11	110.161
C1	C5	H12	110.161	C2	C6	C4	179.663
C3	C4	C6	178.973	C3	C5	H11	108.769
C3	C5	H12	108.769	C4	C3	C5	113.720
C4	C3	H13	109.482	C4	C3	H14	109.482
C5	C1	H7	111.305	C5	C1	H9	111.418
C5	C1	H10	111.418	C5	C3	H13	109.105
C5	C3	H14	109.105	C6	C2	H8	111.496
C6	C2	H15	111.554	C6	C2	H16	111.554
H7	C1	H9	107.578	H7	C1	H10	107.578
H8	C2	H15	107.314	H8	C2	H16	107.314
H9	C1	H10	107.334	H11	C5	H12	106.241
H13	C3	H14	105.630	H15	C2	H16	107.364

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

using model chemistry: BLYP/cc-pVDZ

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	0.029
2	C	0.073
3	C	0.018
4	C	-0.006
5	C	-0.006
6	C	-0.277
7	H	0.002
8	H	0.039
9	H	0.005
10	H	0.005
11	H	0.001
12	H	0.001
13	H	0.019
14	H	0.019
15	H	0.039
16	H	0.039

	x	y	z	Total
	-0.117	-0.063	0.000	0.132
CHELPG
AIM
ESP

	x	y	z
x	10.237	-3.534	0.000
y	-3.534	13.326	0.000
z	0.000	0.000	7.461

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: BLYP/cc-pVDZ

States and conformations

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