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	hartrees
Energy at 0K	-39.804102
Energy at 298.15K	-39.813747
Nuclear repulsion energy	114.499436

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3450	3362	58.12
2	A'	3067	2989	66.84
3	A'	2995	2919	78.41
4	A'	2983	2907	21.83
5	A'	2979	2903	27.11
6	A'	2969	2893	37.11
7	A'	2162	2107	7.62
8	A'	1534	1495	10.94
9	A'	1521	1483	1.57
10	A'	1512	1474	0.80
11	A'	1507	1468	1.52
12	A'	1430	1394	4.65
13	A'	1391	1356	1.06
14	A'	1362	1327	3.15
15	A'	1291	1258	1.99
16	A'	1125	1096	4.95
17	A'	1062	1035	0.09
18	A'	1020	994	0.45
19	A'	939	915	0.68
20	A'	897	874	5.05
21	A'	796	775	79.47
22	A'	547	533	21.07
23	A'	376	367	0.11
24	A'	286	279	1.46
25	A'	125	122	0.05
26	A"	3068	2990	143.94
27	A"	3051	2973	16.21
28	A"	3018	2941	1.61
29	A"	3005	2928	9.51
30	A"	1520	1481	8.63
31	A"	1324	1291	0.04
32	A"	1313	1279	0.97
33	A"	1245	1213	0.19
34	A"	1153	1123	0.13
35	A"	944	920	1.59
36	A"	809	788	12.55
37	A"	785	765	74.80
38	A"	740	722	2.23
39	A"	424	413	15.51
40	A"	224	218	0.02
41	A"	107	104	0.00
42	A"	83	81	0.01

Atom	x (Å)	y (Å)	z (Å)
C1	1.626	2.381	0.000
H2	2.683	2.680	0.000
H3	1.151	2.822	0.888
H4	1.151	2.822	-0.888
C5	1.480	0.837	0.000
H6	1.993	0.420	0.882
H7	1.993	0.420	-0.882
C8	0.000	0.372	0.000
H9	-0.519	0.775	0.882
H10	-0.519	0.775	-0.882
C11	-0.130	-1.184	0.000
H12	0.392	-1.590	0.881
H13	0.392	-1.590	-0.881
C14	-2.696	-2.039	0.000
H15	-3.708	-2.370	0.000
C16	-1.533	-1.658	0.000

	C1	H2	H3	H4	C5	H6	H7	C8	H9	H10	C11	H12	H13	C14	H15	C16
C1		1.0985	1.0993	1.0993	1.5507	2.1808	2.1808	2.5842	2.8203	2.8203	3.9730	4.2501	4.2501	6.1815	7.1429	5.1275
H2	1.0985		1.7760	1.7760	2.2008	2.5221	2.5221	3.5390	3.8283	3.8283	4.7789	4.9252	4.9252	7.1554	8.1454	6.0494
H3	1.0993	1.7760		1.7753	2.1998	2.5454	3.1002	2.8490	2.6416	3.1798	4.2983	4.4771	4.8137	6.2626	7.1666	5.2979
H4	1.0993	1.7760	1.7753		2.1998	3.1002	2.5454	2.8490	3.1798	2.6416	4.2983	4.8137	4.4771	6.2626	7.1666	5.2979
C5	1.5507	2.2008	2.1998	2.1998		1.1021	1.1021	1.5517	2.1860	2.1860	2.5834	2.8017	2.8017	5.0706	6.0996	3.9124
H6	2.1808	2.5221	2.5454	3.1002	1.1021		1.7645	2.1802	2.5367	3.0901	2.8030	2.5702	3.1167	5.3677	6.4086	4.1873
H7	2.1808	2.5221	3.1002	2.5454	1.1021	1.7645		2.1802	3.0901	2.5367	2.8030	3.1167	2.5702	5.3677	6.4086	4.1873
C8	2.5842	3.5390	2.8490	2.8490	1.5517	2.1802	2.1802		1.1001	1.1001	1.5610	2.1858	2.1858	3.6167	4.6119	2.5440
H9	2.8203	3.8283	2.6416	3.1798	2.1860	2.5367	3.0901	1.1001		1.7647	2.1834	2.5343	3.0872	3.6660	4.5656	2.7802
H10	2.8203	3.8283	3.1798	2.6416	2.1860	3.0901	2.5367	1.1001	1.7647		2.1834	3.0872	2.5343	3.6660	4.5656	2.7802
C11	3.9730	4.7789	4.2983	4.2983	2.5834	2.8030	2.8030	1.5610	2.1834	2.1834		1.1011	1.1011	2.7049	3.7702	1.4817
H12	4.2501	4.9252	4.4771	4.8137	2.8017	2.5702	3.1167	2.1858	2.5343	3.0872	1.1011		1.7613	3.2417	4.2654	2.1179
H13	4.2501	4.9252	4.8137	4.4771	2.8017	3.1167	2.5702	2.1858	3.0872	2.5343	1.1011	1.7613		3.2417	4.2654	2.1179
C14	6.1815	7.1554	6.2626	6.2626	5.0706	5.3677	5.3677	3.6167	3.6660	3.6660	2.7049	3.2417	3.2417		1.0653	1.2233
H15	7.1429	8.1454	7.1666	7.1666	6.0996	6.4086	6.4086	4.6119	4.5656	4.5656	3.7702	4.2654	4.2654	1.0653		2.2885
C16	5.1275	6.0494	5.2979	5.2979	3.9124	4.1873	4.1873	2.5440	2.7802	2.7802	1.4817	2.1179	2.1179	1.2233	2.2885

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	109.424	C1	C5	H7	109.424
C1	C5	C8	112.810	H2	C1	H3	107.816
H2	C1	H4	107.816	H2	C1	C5	111.207
H3	C1	H4	107.696	H3	C1	C5	111.073
H4	C1	C5	111.073	C5	C8	H9	109.876
C5	C8	H10	109.876	C5	C8	C11	112.192
H6	C5	H7	106.357	H6	C5	C8	109.310
H7	C5	C8	109.310	C8	C11	H12	109.173
C8	C11	H13	109.173	C8	C11	C16	113.440
H9	C8	H10	106.658	H9	C8	C11	109.040
H10	C8	C11	109.040	C11	C16	C14	179.482
H12	C11	H13	106.224	H12	C11	C16	109.289
H13	C11	C16	109.289	H15	C14	C16	179.921

All results from a given calculation for C₆H₁₀ (1-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	-0.473
2	H	0.148
3	H	0.143
4	H	0.143
5	C	-0.175
6	H	0.124
7	H	0.124
8	C	-0.274
9	H	0.134
10	H	0.134
11	C	-0.180
12	H	0.157
13	H	0.157
14	C	-2.034
15	H	0.307
16	C	1.566

	x	y	z	Total
	0.838	0.452	0.000	0.952
CHELPG
AIM
ESP

	x	y	z
x	12.261	2.367	0.000
y	2.367	9.683	0.000
z	0.000	0.000	7.570

<r²>	215.385
(<r²>)^1/2	14.676

All results from a given calculation for C6H10 (1-Hexyne)

using model chemistry: B3LYP/CEP-121G

States and conformations

All results from a given calculation for C₆H₁₀ (1-Hexyne)