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	hartrees
Energy at 0K	-39.813332
Energy at 298.15K	-39.822287
Nuclear repulsion energy	111.600853

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3068	2990	64.30
2	A	3062	2984	25.25
3	A	2998	2922	40.25
4	A	2985	2909	53.39
5	A	2978	2902	88.19
6	A	2973	2897	8.54
7	A	2306	2247	0.00
8	A	1531	1492	8.92
9	A	1517	1478	1.38
10	A	1507	1469	3.32
11	A	1506	1468	6.76
12	A	1441	1404	0.90
13	A	1432	1395	4.99
14	A	1380	1345	1.98
15	A	1315	1281	8.79
16	A	1156	1126	2.96
17	A	1115	1087	3.39
18	A	1067	1040	0.77
19	A	1041	1015	1.60
20	A	891	869	4.16
21	A	753	734	0.23
22	A	488	476	1.51
23	A	335	326	0.44
24	A	274	267	8.51
25	A	104	101	2.19
26	A	3069	2991	117.42
27	A	3063	2985	24.69
28	A	3039	2961	2.11
29	A	3008	2931	10.23
30	A	1522	1483	8.99
31	A	1506	1468	8.44
32	A	1319	1286	0.01
33	A	1261	1229	0.22
34	A	1136	1107	0.46
35	A	1066	1039	1.00
36	A	884	862	0.47
37	A	753	734	3.33
38	A	398	388	0.03
39	A	231	225	0.59
40	A	220	214	11.37
41	A	82	80	0.36
42	A	21	21	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	1.189	-2.850	0.000
C2	-1.710	2.973	0.000
C3	0.926	-0.283	0.000
C4	0.000	0.876	0.000
C5	0.195	-1.662	0.000
C6	-0.777	1.824	0.000
H7	0.657	-3.811	0.000
H8	-2.755	2.636	0.000
H9	1.838	-2.826	0.888
H10	1.838	-2.826	-0.888
H11	-0.460	-1.718	-0.882
H12	-0.460	-1.718	0.882
H13	1.586	-0.227	-0.881
H14	1.586	-0.227	0.881
H15	-1.562	3.604	0.887
H16	-1.562	3.604	-0.887

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
C1		6.5052	2.5803	3.9113	1.5494	5.0707	1.0983	6.7567	1.0997	1.0997	2.1863	2.1863	2.7951	2.7951	7.0720	7.0720
C2	6.5052		4.1897	2.7058	5.0114	1.4802	7.1849	1.0985	6.8560	6.8560	4.9340	4.9340	4.6775	4.6775	1.0985	1.0985
C3	2.5803	4.1897		1.4839	1.5609	2.7095	3.5377	4.6981	2.8435	2.8435	2.1809	2.1809	1.1017	1.1017	4.6999	4.6999
C4	3.9113	2.7058	1.4839		2.5455	1.2257	4.7325	3.2690	4.2274	4.2274	2.7777	2.7777	2.1231	2.1231	3.2663	3.2663
C5	1.5494	5.0114	1.5609	2.5455		3.6187	2.1977	5.2127	2.2006	2.2006	1.0995	1.0995	2.1840	2.1840	5.6218	5.6218
C6	5.0707	1.4802	2.7095	1.2257	3.6187		5.8140	2.1378	5.4080	5.4080	3.6631	3.6631	3.2506	3.2506	2.1383	2.1383
H7	1.0983	7.1849	3.5377	4.7325	2.1977	5.8140		7.2937	1.7755	1.7755	2.5308	2.5308	3.8053	3.8053	7.7902	7.7902
H8	6.7567	1.0985	4.6981	3.2690	5.2127	2.1378	7.2937		7.1912	7.1912	4.9997	4.9997	5.2740	5.2740	1.7742	1.7742
H9	1.0997	6.8560	2.8435	4.2274	2.2006	5.4080	1.7755	7.1912		1.7761	3.1046	2.5510	3.1537	2.6111	7.2735	7.4870
H10	1.0997	6.8560	2.8435	4.2274	2.2006	5.4080	1.7755	7.1912	1.7761		2.5510	3.1046	2.6111	3.1537	7.4870	7.2735
H11	2.1863	4.9340	2.1809	2.7777	1.0995	3.6631	2.5308	4.9997	3.1046	2.5510		1.7631	2.5313	3.0842	5.7152	5.4346
H12	2.1863	4.9340	2.1809	2.7777	1.0995	3.6631	2.5308	4.9997	2.5510	3.1046	1.7631		3.0842	2.5313	5.4346	5.7152
H13	2.7951	4.6775	1.1017	2.1231	2.1840	3.2506	3.8053	5.2740	3.1537	2.6111	2.5313	3.0842		1.7612	5.2642	4.9586
H14	2.7951	4.6775	1.1017	2.1231	2.1840	3.2506	3.8053	5.2740	2.6111	3.1537	3.0842	2.5313	1.7612		4.9586	5.2642
H15	7.0720	1.0985	4.6999	3.2663	5.6218	2.1383	7.7902	1.7742	7.2735	7.4870	5.7152	5.4346	5.2642	4.9586		1.7743
H16	7.0720	1.0985	4.6999	3.2663	5.6218	2.1383	7.7902	1.7742	7.4870	7.2735	5.4346	5.7152	4.9586	5.2642	1.7743

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	C3	112.117	C1	C5	H11	110.088
C1	C5	H12	110.088	C2	C6	C4	179.670
C3	C4	C6	179.266	C3	C5	H11	108.890
C3	C5	H12	108.890	C4	C3	C5	113.422
C4	C3	H13	109.513	C4	C3	H14	109.513
C5	C1	H7	111.059	C5	C1	H9	111.201
C5	C1	H10	111.201	C5	C3	H13	109.002
C5	C3	H14	109.002	C6	C2	H8	111.139
C6	C2	H15	111.182	C6	C2	H16	111.182
H7	C1	H9	107.755	H7	C1	H10	107.755
H8	C2	H15	107.717	H8	C2	H16	107.717
H9	C1	H10	107.704	H11	C5	H12	106.604
H13	C3	H14	106.130	H15	C2	H16	107.733

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

using model chemistry: B3LYP/CEP-121G

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	-0.459
2	C	-0.677
3	C	-0.383
4	C	0.774
5	C	-0.225
6	C	-0.554
7	H	0.151
8	H	0.174
9	H	0.140
10	H	0.140
11	H	0.136
12	H	0.136
13	H	0.149
14	H	0.149
15	H	0.174
16	H	0.174

	x	y	z	Total
	-0.122	-0.058	0.000	0.135
CHELPG
AIM
ESP

	x	y	z
x	10.007	-3.052	0.000
y	-3.052	12.801	0.000
z	0.000	0.000	7.644

<r²>	242.795
(<r²>)^1/2	15.582

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

using model chemistry: B3LYP/CEP-121G

States and conformations

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