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	hartrees
Energy at 0K	-234.289315
Energy at 298.15K	-234.298049
Nuclear repulsion energy	204.998953

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3055	3020	32.00
2	A	3033	2998	8.63
3	A	2983	2949	31.01
4	A	2971	2937	30.93
5	A	2965	2931	47.57
6	A	2945	2911	26.05
7	A	2286	2260	0.01
8	A	1461	1444	7.48
9	A	1448	1431	1.02
10	A	1433	1417	8.46
11	A	1426	1409	1.24
12	A	1368	1353	3.68
13	A	1367	1351	2.06
14	A	1333	1318	1.61
15	A	1259	1245	9.35
16	A	1154	1141	2.20
17	A	1077	1065	2.87
18	A	1028	1016	0.93
19	A	1011	1000	0.98
20	A	875	865	4.17
21	A	756	747	0.24
22	A	460	455	2.24
23	A	326	322	0.08
24	A	265	262	8.28
25	A	98	97	2.36
26	A	3048	3013	54.83
27	A	3032	2998	8.82
28	A	3021	2987	3.88
29	A	2976	2942	7.37
30	A	1456	1439	9.95
31	A	1433	1417	7.87
32	A	1279	1265	0.00
33	A	1214	1200	0.15
34	A	1081	1069	0.33
35	A	1011	999	1.11
36	A	845	836	0.74
37	A	723	715	2.71
38	A	345	342	0.01
39	A	241	238	0.09
40	A	212	210	12.29
41	A	82	81	0.53
42	A	34	34	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	1.230	-2.843	0.000
C2	-1.733	2.879	0.000
C3	0.929	-0.303	0.000
C4	0.000	0.828	0.000
C5	0.230	-1.682	0.000
C6	-0.793	1.761	0.000
H7	0.712	-3.817	0.000
H8	-2.779	2.524	0.000
H9	1.882	-2.812	0.891
H10	1.882	-2.812	-0.891
H11	-0.429	-1.746	-0.884
H12	-0.429	-1.746	0.884
H13	1.594	-0.235	-0.883
H14	1.594	-0.235	0.883
H15	-1.599	3.518	0.891
H16	-1.599	3.518	-0.891

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
C1		6.4441	2.5583	3.8723	1.5327	5.0292	1.1025	6.6992	1.1043	1.1043	2.1769	2.1769	2.7783	2.7783	7.0185	7.0185
C2	6.4441		4.1489	2.6851	4.9656	1.4609	7.1285	1.1041	6.8008	6.8008	4.8859	4.8859	4.6421	4.6421	1.1041	1.1041
C3	2.5583	4.1489		1.4639	1.5464	2.6880	3.5208	4.6627	2.8279	2.8279	2.1702	2.1702	1.1079	1.1079	4.6671	4.6671
C4	3.8723	2.6851	1.4639		2.5209	1.2243	4.6995	3.2554	4.1937	4.1937	2.7555	2.7555	2.1101	2.1101	3.2532	3.2532
C5	1.5327	4.9656	1.5464	2.5209		3.5917	2.1887	5.1713	2.1908	2.1908	1.1046	1.1046	2.1766	2.1766	5.5834	5.5834
C6	5.0292	1.4609	2.6880	1.2243	3.5917		5.7774	2.1273	5.3722	5.3722	3.6348	3.6348	3.2347	3.2347	2.1281	2.1281
H7	1.1025	7.1285	3.5208	4.6995	2.1887	5.7774		7.2384	1.7808	1.7808	2.5246	2.5246	3.7936	3.7936	7.7414	7.7414
H8	6.6992	1.1041	4.6627	3.2554	5.1713	2.1273	7.2384		7.1406	7.1406	4.9532	4.9532	5.2456	5.2456	1.7808	1.7808
H9	1.1043	6.8008	2.8279	4.1937	2.1908	5.3722	1.7808	7.1406		1.7814	3.1029	2.5452	3.1420	2.5934	7.2237	7.4401
H10	1.1043	6.8008	2.8279	4.1937	2.1908	5.3722	1.7808	7.1406	1.7814		2.5452	3.1029	2.5934	3.1420	7.4401	7.2237
H11	2.1769	4.8859	2.1702	2.7555	1.1046	3.6348	2.5246	4.9532	3.1029	2.5452		1.7683	2.5258	3.0828	5.6765	5.3919
H12	2.1769	4.8859	2.1702	2.7555	1.1046	3.6348	2.5246	4.9532	2.5452	3.1029	1.7683		3.0828	2.5258	5.3919	5.6765
H13	2.7783	4.6421	1.1079	2.1101	2.1766	3.2347	3.7936	5.2456	3.1420	2.5934	2.5258	3.0828		1.7665	5.2370	4.9274
H14	2.7783	4.6421	1.1079	2.1101	2.1766	3.2347	3.7936	5.2456	2.5934	3.1420	3.0828	2.5258	1.7665		4.9274	5.2370
H15	7.0185	1.1041	4.6671	3.2532	5.5834	2.1281	7.7414	1.7808	7.2237	7.4401	5.6765	5.3919	5.2370	4.9274		1.7814
H16	7.0185	1.1041	4.6671	3.2532	5.5834	2.1281	7.7414	1.7808	7.4401	7.2237	5.3919	5.6765	4.9274	5.2370	1.7814

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	C3	112.375	C1	C5	H11	110.212
C1	C5	H12	110.212	C2	C6	C4	179.683
C3	C4	C6	179.022	C3	C5	H11	108.752
C3	C5	H12	108.752	C4	C3	C5	113.705
C4	C3	H13	109.488	C4	C3	H14	109.488
C5	C1	H7	111.265	C5	C1	H9	111.328
C5	C1	H10	111.328	C5	C3	H13	109.058
C5	C3	H14	109.058	C6	C2	H8	111.309
C6	C2	H15	111.379	C6	C2	H16	111.379
H7	C1	H9	107.599	H7	C1	H10	107.599
H8	C2	H15	107.503	H8	C2	H16	107.503
H9	C1	H10	107.526	H11	C5	H12	106.339
H13	C3	H14	105.737	H15	C2	H16	107.563

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

using model chemistry: PBEPBE/6-31+G**

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	-0.656
2	C	-1.156
3	C	-1.148
4	C	0.791
5	C	-0.140
6	C	0.486
7	H	0.171
8	H	0.194
9	H	0.169
10	H	0.169
11	H	0.177
12	H	0.177
13	H	0.189
14	H	0.189
15	H	0.194
16	H	0.194

	x	y	z	Total
	-0.153	-0.096	0.000	0.181
CHELPG
AIM
ESP

	x	y	z
x	11.108	-3.496	0.000
y	-3.496	14.000	0.000
z	0.000	0.000	8.177

<r²>	297.991
(<r²>)^1/2	17.262

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

using model chemistry: PBEPBE/6-31+G**

States and conformations

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