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	hartrees
Energy at 0K	-234.590178
Energy at 298.15K	-234.599643
Nuclear repulsion energy	211.065840

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3474	3341	70.10
2	A'	3105	2986	34.65
3	A'	3040	2923	50.70
4	A'	3031	2915	22.19
5	A'	3021	2905	7.62
6	A'	3017	2901	16.66
7	A'	2225	2139	12.72
8	A'	1505	1447	8.41
9	A'	1492	1434	1.09
10	A'	1483	1426	0.56
11	A'	1465	1409	1.98
12	A'	1409	1355	3.10
13	A'	1391	1337	0.68
14	A'	1352	1300	2.12
15	A'	1271	1222	3.22
16	A'	1126	1083	3.04
17	A'	1072	1031	0.16
18	A'	1033	993	1.35
19	A'	954	918	0.09
20	A'	908	873	2.66
21	A'	673	647	45.04
22	A'	519	499	8.97
23	A'	381	367	0.03
24	A'	272	262	1.41
25	A'	119	115	0.05
26	A"	3100	2981	58.87
27	A"	3083	2964	22.27
28	A"	3052	2934	0.01
29	A"	3042	2925	6.53
30	A"	1494	1437	7.66
31	A"	1326	1275	0.08
32	A"	1309	1258	0.44
33	A"	1237	1189	0.03
34	A"	1128	1085	0.20
35	A"	931	895	0.21
36	A"	788	758	0.53
37	A"	732	704	3.72
38	A"	665	640	46.81
39	A"	356	343	7.80
40	A"	246	237	0.04
41	A"	115	111	0.00
42	A"	90	86	0.01

Atom	x (Å)	y (Å)	z (Å)
C1	1.301	2.599	0.000
H2	2.297	3.046	0.000
H3	0.772	2.969	0.881
H4	0.772	2.969	-0.881
C5	1.373	1.078	0.000
H6	1.938	0.738	0.875
H7	1.938	0.738	-0.875
C8	0.000	0.419	0.000
H9	-0.570	0.745	0.875
H10	-0.570	0.745	-0.875
C11	0.082	-1.111	0.000
H12	0.646	-1.449	0.875
H13	0.646	-1.449	-0.875
C14	-2.304	-2.278	0.000
H15	-3.261	-2.739	0.000
C16	-1.221	-1.759	0.000

	C1	H2	H3	H4	C5	H6	H7	C8	H9	H10	C11	H12	H13	C14	H15	C16
C1		1.0915	1.0926	1.0926	1.5224	2.1525	2.1525	2.5385	2.7751	2.7751	3.9055	4.1930	4.1930	6.0643	7.0221	5.0349
H2	1.0915		1.7632	1.7632	2.1740	2.4943	2.4943	3.4894	3.7783	3.7783	4.7107	4.8679	4.8679	7.0361	8.0225	5.9548
H3	1.0926	1.7632		1.7619	2.1711	2.5176	3.0693	2.8060	2.5969	3.1348	4.2311	4.4200	4.7562	6.1451	7.0445	5.2057
H4	1.0926	1.7632	1.7619		2.1711	3.0693	2.5176	2.8060	3.1348	2.5969	4.2311	4.7562	4.4200	6.1451	7.0445	5.2057
C5	1.5224	2.1740	2.1711	2.1711		1.0952	1.0952	1.5230	2.1563	2.1563	2.5419	2.7715	2.7715	4.9778	6.0038	3.8439
H6	2.1525	2.4943	2.5176	3.0693	1.0952		1.7492	2.1497	2.5073	3.0573	2.7621	2.5397	3.0843	5.2770	6.3151	4.1199
H7	2.1525	2.4943	3.0693	2.5176	1.0952	1.7492		2.1497	3.0573	2.5073	2.7621	3.0843	2.5397	5.2770	6.3151	4.1199
C8	2.5385	3.4894	2.8060	2.8060	1.5230	2.1497	2.1497		1.0937	1.0937	1.5327	2.1622	2.1622	3.5468	4.5398	2.4968
H9	2.7751	3.7783	2.5969	3.1348	2.1563	2.5073	3.0573	1.0937		1.7497	2.1533	2.5088	3.0591	3.5932	4.4891	2.7314
H10	2.7751	3.7783	3.1348	2.5969	2.1563	3.0573	2.5073	1.0937	1.7497		2.1533	3.0591	2.5088	3.5932	4.4891	2.7314
C11	3.9055	4.7107	4.2311	4.2311	2.5419	2.7621	2.7621	1.5327	2.1533	2.1533		1.0952	1.0952	2.6551	3.7179	1.4544
H12	4.1930	4.8679	4.4200	4.7562	2.7715	2.5397	3.0843	2.1622	2.5088	3.0591	1.0952		1.7510	3.1867	4.2068	2.0852
H13	4.1930	4.8679	4.7562	4.4200	2.7715	3.0843	2.5397	2.1622	3.0591	2.5088	1.0952	1.7510		3.1867	4.2068	2.0852
C14	6.0643	7.0361	6.1451	6.1451	4.9778	5.2770	5.2770	3.5468	3.5932	3.5932	2.6551	3.1867	3.1867		1.0628	1.2008
H15	7.0221	8.0225	7.0445	7.0445	6.0038	6.3151	6.3151	4.5398	4.4891	4.4891	3.7179	4.2068	4.2068	1.0628		2.2636
C16	5.0349	5.9548	5.2057	5.2057	3.8439	4.1199	4.1199	2.4968	2.7314	2.7314	1.4544	2.0852	2.0852	1.2008	2.2636

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	109.550	C1	C5	H7	109.550
C1	C5	C8	112.933	H2	C1	H3	107.665
H2	C1	H4	107.665	H2	C1	C5	111.479
H3	C1	H4	107.471	H3	C1	C5	111.184
H4	C1	C5	111.184	C5	C8	H9	109.908
C5	C8	H10	109.908	C5	C8	C11	112.580
H6	C5	H7	105.981	H6	C5	C8	109.295
H7	C5	C8	109.295	C8	C11	H12	109.600
C8	C11	H13	109.600	C8	C11	C16	113.387
H9	C8	H10	106.248	H9	C8	C11	108.996
H10	C8	C11	108.996	C11	C16	C14	179.163
H12	C11	H13	106.137	H12	C11	C16	108.929
H13	C11	C16	108.929	H15	C14	C16	179.859

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

using model chemistry: B3PW91/cc-pVTZ

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	H	0.094
3	H	0.088
4	H	0.088
5	C	-0.161
6	H	0.082
7	H	0.082
8	C	-0.137
9	H	0.092
10	H	0.092
11	C	-0.150
12	H	0.100
13	H	0.100
14	C	-0.215
15	H	0.125
16	C	-0.001

	x	y	z	Total
	0.770	0.587	0.000	0.968
CHELPG
AIM
ESP

<r²>	264.966
(<r²>)^1/2	16.278

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

using model chemistry: B3PW91/cc-pVTZ

States and conformations

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