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	hartrees
Energy at 0K	-234.475365
Energy at 298.15K	-234.484090
Nuclear repulsion energy	204.481785

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3035	3011	39.19
2	A	3004	2981	17.71
3	A	2971	2948	35.90
4	A	2963	2940	25.42
5	A	2950	2927	49.61
6	A	2927	2905	31.94
7	A	2289	2271	0.01
8	A	1486	1475	2.18
9	A	1470	1459	0.33
10	A	1456	1445	4.46
11	A	1451	1440	1.36
12	A	1391	1380	9.57
13	A	1390	1380	1.08
14	A	1347	1336	1.76
15	A	1275	1266	23.31
16	A	1142	1133	0.15
17	A	1077	1069	2.26
18	A	1029	1021	1.06
19	A	1002	995	1.10
20	A	865	858	2.56
21	A	749	743	0.20
22	A	461	457	1.37
23	A	326	324	0.13
24	A	269	267	4.79
25	A	99	98	1.27
26	A	3030	3006	68.95
27	A	3004	2981	17.95
28	A	3001	2978	5.84
29	A	2951	2928	13.78
30	A	1478	1467	4.90
31	A	1456	1444	4.19
32	A	1292	1282	0.01
33	A	1229	1220	0.12
34	A	1096	1088	0.41
35	A	1028	1020	1.31
36	A	855	848	0.52
37	A	730	725	2.61
38	A	353	350	0.00
39	A	241	239	0.03
40	A	215	214	6.85
41	A	82	81	0.28
42	A	17	17	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	1.233	-2.857	0.000
C2	-1.742	2.882	0.000
C3	0.936	-0.296	0.000
C4	0.000	0.837	0.000
C5	0.232	-1.685	0.000
C6	-0.794	1.764	0.000
H7	0.711	-3.826	0.000
H8	-2.787	2.527	0.000
H9	1.885	-2.828	0.890
H10	1.885	-2.828	-0.890
H11	-0.427	-1.748	-0.883
H12	-0.427	-1.748	0.883
H13	1.602	-0.231	-0.882
H14	1.602	-0.231	0.882
H15	-1.614	3.523	0.889
H16	-1.614	3.523	-0.889

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
C1		6.4641	2.5775	3.8937	1.5411	5.0455	1.1015	6.7189	1.1031	1.1031	2.1822	2.1822	2.7946	2.7946	7.0425	7.0425
C2	6.4641		4.1563	2.6869	4.9755	1.4661	7.1429	1.1038	6.8231	6.8231	4.8941	4.8941	4.6529	4.6529	1.1038	1.1038
C3	2.5775	4.1563		1.4696	1.5569	2.6902	3.5373	4.6725	2.8465	2.8465	2.1782	2.1782	1.1070	1.1070	4.6776	4.6776
C4	3.8937	2.6869	1.4696		2.5323	1.2207	4.7170	3.2597	4.2161	4.2161	2.7649	2.7649	2.1172	2.1172	3.2576	3.2576
C5	1.5411	4.9755	1.5569	2.5323		3.5981	2.1943	5.1822	2.1977	2.1977	1.1033	1.1033	2.1839	2.1839	5.5966	5.5966
C6	5.0455	1.4661	2.6902	1.2207	3.5981		5.7891	2.1341	5.3902	5.3902	3.6400	3.6400	3.2397	3.2397	2.1350	2.1350
H7	1.1015	7.1429	3.5373	4.7170	2.1943	5.7891		7.2526	1.7793	1.7793	2.5281	2.5281	3.8082	3.8082	7.7596	7.7596
H8	6.7189	1.1038	4.6725	3.2597	5.1822	2.1341	7.2526		7.1621	7.1621	4.9629	4.9629	5.2579	5.2579	1.7780	1.7780
H9	1.1031	6.8231	2.8465	4.2161	2.1977	5.3902	1.7793	7.1621		1.7792	3.1064	2.5511	3.1570	2.6131	7.2512	7.4662
H10	1.1031	6.8231	2.8465	4.2161	2.1977	5.3902	1.7793	7.1621	1.7792		2.5511	3.1064	2.6131	3.1570	7.4662	7.2512
H11	2.1822	4.8941	2.1782	2.7649	1.1033	3.6400	2.5281	4.9629	3.1064	2.5511		1.7659	2.5335	3.0876	5.6868	5.4037
H12	2.1822	4.8941	2.1782	2.7649	1.1033	3.6400	2.5281	4.9629	2.5511	3.1064	1.7659		3.0876	2.5335	5.4037	5.6868
H13	2.7946	4.6529	1.1070	2.1172	2.1839	3.2397	3.8082	5.2579	3.1570	2.6131	2.5335	3.0876		1.7637	5.2504	4.9427
H14	2.7946	4.6529	1.1070	2.1172	2.1839	3.2397	3.8082	5.2579	2.6131	3.1570	3.0876	2.5335	1.7637		4.9427	5.2504
H15	7.0425	1.1038	4.6776	3.2576	5.5966	2.1350	7.7596	1.7780	7.2512	7.4662	5.6868	5.4037	5.2504	4.9427		1.7784
H16	7.0425	1.1038	4.6776	3.2576	5.5966	2.1350	7.7596	1.7780	7.4662	7.2512	5.4037	5.6868	4.9427	5.2504	1.7784

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	C3	112.606	C1	C5	H11	110.120
C1	C5	H12	110.120	C2	C6	C4	179.690
C3	C4	C6	178.961	C3	C5	H11	108.736
C3	C5	H12	108.736	C4	C3	C5	113.561
C4	C3	H13	109.710	C4	C3	H14	109.710
C5	C1	H7	111.184	C5	C1	H9	111.360
C5	C1	H10	111.360	C5	C3	H13	108.966
C5	C3	H14	108.966	C6	C2	H8	111.508
C6	C2	H15	111.578	C6	C2	H16	111.578
H7	C1	H9	107.621	H7	C1	H10	107.621
H8	C2	H15	107.297	H8	C2	H16	107.297
H9	C1	H10	107.502	H11	C5	H12	106.312
H13	C3	H14	105.618	H15	C2	H16	107.336

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

using model chemistry: BLYP/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	-0.281
2	C	-0.407
3	C	-0.282
4	C	0.114
5	C	-0.140
6	C	-0.030
7	H	0.090
8	H	0.122
9	H	0.091
10	H	0.091
11	H	0.091
12	H	0.091
13	H	0.104
14	H	0.104
15	H	0.122
16	H	0.122

	x	y	z	Total
	-0.112	-0.082	0.000	0.139
CHELPG
AIM
ESP

<r²>	299.079
(<r²>)^1/2	17.294

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

using model chemistry: BLYP/6-31G**

States and conformations

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