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	hartrees
Energy at 0K	-234.502979
Energy at 298.15K	-234.512363
Nuclear repulsion energy	211.229877

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3482	3338	52.58
2	A'	3122	2992	43.95
3	A'	3055	2928	59.38
4	A'	3045	2919	26.12
5	A'	3037	2911	11.28
6	A'	3032	2906	21.43
7	A'	2236	2144	8.08
8	A'	1522	1459	8.99
9	A'	1508	1446	2.26
10	A'	1496	1434	0.43
11	A'	1482	1421	1.49
12	A'	1422	1363	4.34
13	A'	1403	1345	1.18
14	A'	1359	1303	2.46
15	A'	1274	1222	2.24
16	A'	1132	1085	3.78
17	A'	1082	1037	0.20
18	A'	1045	1001	1.47
19	A'	961	921	0.20
20	A'	914	876	3.18
21	A'	632	606	49.13
22	A'	513	492	5.34
23	A'	381	366	0.04
24	A'	268	257	1.20
25	A'	117	113	0.03
26	A"	3117	2988	79.79
27	A"	3100	2971	27.89
28	A"	3068	2941	0.24
29	A"	3058	2932	8.81
30	A"	1515	1452	9.82
31	A"	1339	1284	0.06
32	A"	1323	1268	0.93
33	A"	1245	1194	0.08
34	A"	1136	1089	0.09
35	A"	935	896	0.25
36	A"	788	756	0.68
37	A"	731	701	3.29
38	A"	624	598	49.95
39	A"	345	330	5.42
40	A"	251	241	0.03
41	A"	114	109	0.00
42	A"	92	88	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	1.291	2.597	0.000
H2	2.284	3.051	0.000
H3	0.760	2.966	0.881
H4	0.760	2.966	-0.881
C5	1.370	1.078	0.000
H6	1.937	0.740	0.874
H7	1.937	0.740	-0.874
C8	0.000	0.418	0.000
H9	-0.571	0.743	0.875
H10	-0.571	0.743	-0.875
C11	0.087	-1.110	0.000
H12	0.655	-1.445	0.874
H13	0.655	-1.445	-0.874
C14	-2.298	-2.277	0.000
H15	-3.257	-2.739	0.000
C16	-1.215	-1.759	0.000

	C1	H2	H3	H4	C5	H6	H7	C8	H9	H10	C11	H12	H13	C14	H15	C16
C1		1.0915	1.0927	1.0927	1.5204	2.1520	2.1520	2.5326	2.7693	2.7693	3.8977	4.1843	4.1843	6.0535	7.0107	5.0252
H2	1.0915		1.7619	1.7619	2.1740	2.4959	2.4959	3.4855	3.7739	3.7739	4.7058	4.8619	4.8619	7.0279	8.0136	5.9479
H3	1.0927	1.7619		1.7611	2.1703	2.5183	3.0694	2.8006	2.5906	3.1291	4.2239	4.4124	4.7486	6.1335	7.0319	5.1959
H4	1.0927	1.7619	1.7611		2.1703	3.0694	2.5183	2.8006	3.1291	2.5906	4.2239	4.7486	4.4124	6.1335	7.0319	5.1959
C5	1.5204	2.1740	2.1703	2.1703		1.0956	1.0956	1.5213	2.1558	2.1558	2.5373	2.7652	2.7652	4.9723	5.9983	3.8385
H6	2.1520	2.4959	2.5183	3.0694	1.0956		1.7487	2.1493	2.5082	3.0577	2.7585	2.5332	3.0782	5.2731	6.3115	4.1158
H7	2.1520	2.4959	3.0694	2.5183	1.0956	1.7487		2.1493	3.0577	2.5082	2.7585	3.0782	2.5332	5.2731	6.3115	4.1158
C8	2.5326	3.4855	2.8006	2.8006	1.5213	2.1493	2.1493		1.0940	1.0940	1.5307	2.1601	2.1601	3.5425	4.5355	2.4931
H9	2.7693	3.7739	2.5906	3.1291	2.1558	2.5082	3.0577	1.0940		1.7490	2.1523	2.5087	3.0581	3.5879	4.4833	2.7277
H10	2.7693	3.7739	3.1291	2.5906	2.1558	3.0577	2.5082	1.0940	1.7490		2.1523	3.0581	2.5087	3.5879	4.4833	2.7277
C11	3.8977	4.7058	4.2239	4.2239	2.5373	2.7585	2.7585	1.5307	2.1523	2.1523		1.0953	1.0953	2.6554	3.7188	1.4541
H12	4.1843	4.8619	4.4124	4.7486	2.7652	2.5332	3.0782	2.1601	2.5087	3.0581	1.0953		1.7486	3.1905	4.2115	2.0876
H13	4.1843	4.8619	4.7486	4.4124	2.7652	3.0782	2.5332	2.1601	3.0581	2.5087	1.0953	1.7486		3.1905	4.2115	2.0876
C14	6.0535	7.0279	6.1335	6.1335	4.9723	5.2731	5.2731	3.5425	3.5879	3.5879	2.6554	3.1905	3.1905		1.0633	1.2014
H15	7.0107	8.0136	7.0319	7.0319	5.9983	6.3115	6.3115	4.5355	4.4833	4.4833	3.7188	4.2115	4.2115	1.0633		2.2648
C16	5.0252	5.9479	5.1959	5.1959	3.8385	4.1158	4.1158	2.4931	2.7277	2.7277	1.4541	2.0876	2.0876	1.2014	2.2648

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	109.629	C1	C5	H7	109.629
C1	C5	C8	112.741	H2	C1	H3	107.549
H2	C1	H4	107.549	H2	C1	C5	111.627
H3	C1	H4	107.388	H3	C1	C5	111.258
H4	C1	C5	111.258	C5	C8	H9	109.962
C5	C8	H10	109.962	C5	C8	C11	112.482
H6	C5	H7	105.890	H6	C5	C8	109.361
H7	C5	C8	109.361	C8	C11	H12	109.570
C8	C11	H13	109.570	C8	C11	C16	113.260
H9	C8	H10	106.145	H9	C8	C11	109.043
H10	C8	C11	109.043	C11	C16	C14	179.057
H12	C11	H13	105.919	H12	C11	C16	109.129
H13	C11	C16	109.129	H15	C14	C16	179.857

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

using model chemistry: B1B95/6-311G*

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	-0.644
2	H	0.221
3	H	0.218
4	H	0.218
5	C	-0.440
6	H	0.215
7	H	0.215
8	C	-0.414
9	H	0.228
10	H	0.228
11	C	-0.617
12	H	0.247
13	H	0.247
14	C	-0.311
15	H	0.246
16	C	0.145

	x	y	z	Total
	0.686	0.515	0.000	0.857
CHELPG
AIM
ESP

	x	y	z
x	11.191	2.521	0.000
y	2.521	10.167	0.000
z	0.000	0.000	7.277

<r²>	264.375
(<r²>)^1/2	16.260

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

using model chemistry: B1B95/6-311G*

States and conformations

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