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	hartrees
Energy at 0K	-234.577627
Energy at 298.15K	-234.587100
HF Energy	-234.577627
Nuclear repulsion energy	210.847574

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3486	3335	65.04
2	A'	3128	2992	38.96
3	A'	3051	2919	63.70
4	A'	3047	2914	22.47
5	A'	3042	2910	1.35
6	A'	3033	2901	20.66
7	A'	2252	2154	7.34
8	A'	1514	1448	8.63
9	A'	1503	1437	2.06
10	A'	1494	1429	0.48
11	A'	1479	1415	2.13
12	A'	1424	1362	4.09
13	A'	1412	1350	1.36
14	A'	1364	1305	2.09
15	A'	1280	1224	1.83
16	A'	1136	1086	3.57
17	A'	1080	1033	0.17
18	A'	1043	997	1.22
19	A'	960	918	0.11
20	A'	918	878	3.09
21	A'	718	687	43.73
22	A'	527	504	9.22
23	A'	390	373	0.09
24	A'	280	268	1.51
25	A'	124	119	0.05
26	A"	3119	2984	67.36
27	A"	3101	2966	31.95
28	A"	3077	2943	0.11
29	A"	3063	2930	5.84
30	A"	1502	1437	9.09
31	A"	1335	1277	0.06
32	A"	1322	1264	0.58
33	A"	1245	1191	0.07
34	A"	1137	1088	0.15
35	A"	941	900	0.32
36	A"	800	765	0.40
37	A"	740	708	3.35
38	A"	678	649	45.06
39	A"	351	335	9.24
40	A"	233	223	0.03
41	A"	112	108	0.00
42	A"	69	66	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	1.283	2.607	0.000
H2	2.275	3.066	0.000
H3	0.747	2.968	0.883
H4	0.747	2.968	-0.883
C5	1.372	1.084	0.000
H6	1.937	0.749	0.878
H7	1.937	0.749	-0.878
C8	0.000	0.413	0.000
H9	-0.571	0.735	0.876
H10	-0.571	0.735	-0.876
C11	0.096	-1.120	0.000
H12	0.659	-1.455	0.877
H13	0.659	-1.455	-0.877
C14	-2.299	-2.270	0.000
H15	-3.265	-2.713	0.000
C16	-1.210	-1.772	0.000

	C1	H2	H3	H4	C5	H6	H7	C8	H9	H10	C11	H12	H13	C14	H15	C16
C1		1.0926	1.0943	1.0943	1.5265	2.1574	2.1574	2.5418	2.7769	2.7769	3.9119	4.2024	4.2024	6.0511	6.9996	5.0397
H2	1.0926		1.7673	1.7673	2.1783	2.5010	2.5010	3.4945	3.7815	3.7815	4.7192	4.8803	4.8803	7.0276	8.0056	5.9628
H3	1.0943	1.7673		1.7666	2.1731	2.5185	3.0732	2.8046	2.5929	3.1336	4.2328	4.4236	4.7611	6.1230	7.0110	5.2041
H4	1.0943	1.7673	1.7666		2.1731	3.0732	2.5185	2.8046	3.1336	2.5929	4.2328	4.7611	4.4236	6.1230	7.0110	5.2041
C5	1.5265	2.1783	2.1731	2.1731		1.0966	1.0966	1.5270	2.1599	2.1599	2.5464	2.7786	2.7786	4.9718	5.9932	3.8502
H6	2.1574	2.5010	2.5185	3.0732	1.0966		1.7559	2.1533	2.5085	3.0611	2.7666	2.5474	3.0935	5.2751	6.3105	4.1272
H7	2.1574	2.5010	3.0732	2.5185	1.0966	1.7559		2.1533	3.0611	2.5085	2.7666	3.0935	2.5474	5.2751	6.3105	4.1272
C8	2.5418	3.4945	2.8046	2.8046	1.5270	2.1533	2.1533		1.0945	1.0945	1.5361	2.1662	2.1662	3.5331	4.5206	2.4983
H9	2.7769	3.7815	2.5929	3.1336	2.1599	2.5085	3.0611	1.0945		1.7526	2.1574	2.5117	3.0632	3.5752	4.4628	2.7321
H10	2.7769	3.7815	3.1336	2.5929	2.1599	3.0611	2.5085	1.0945	1.7526		2.1574	3.0632	2.5117	3.5752	4.4628	2.7321
C11	3.9119	4.7192	4.2328	4.2328	2.5464	2.7666	2.7666	1.5361	2.1574	2.1574		1.0948	1.0948	2.6563	3.7195	1.4599
H12	4.2024	4.8803	4.4236	4.7611	2.7786	2.5474	3.0935	2.1662	2.5117	3.0632	1.0948		1.7543	3.1909	4.2134	2.0890
H13	4.2024	4.8803	4.7611	4.4236	2.7786	3.0935	2.5474	2.1662	3.0632	2.5117	1.0948	1.7543		3.1909	4.2134	2.0890
C14	6.0511	7.0276	6.1230	6.1230	4.9718	5.2751	5.2751	3.5331	3.5752	3.5752	2.6563	3.1909	3.1909		1.0633	1.1968
H15	6.9996	8.0056	7.0110	7.0110	5.9932	6.3105	6.3105	4.5206	4.4628	4.4628	3.7195	4.2134	4.2134	1.0633		2.2602
C16	5.0397	5.9628	5.2041	5.2041	3.8502	4.1272	4.1272	2.4983	2.7321	2.7321	1.4599	2.0890	2.0890	1.1968	2.2602

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	109.569	C1	C5	H7	109.569
C1	C5	C8	112.696	H2	C1	H3	107.830
H2	C1	H4	107.830	H2	C1	C5	111.469
H3	C1	H4	107.649	H3	C1	C5	110.949
H4	C1	C5	110.949	C5	C8	H9	109.861
C5	C8	H10	109.861	C5	C8	C11	112.472
H6	C5	H7	106.376	H6	C5	C8	109.215
H7	C5	C8	109.215	C8	C11	H12	109.706
C8	C11	H13	109.706	C8	C11	C16	112.976
H9	C8	H10	106.386	H9	C8	C11	109.036
H10	C8	C11	109.036	C11	C16	C14	178.005
H12	C11	H13	106.487	H12	C11	C16	108.877
H13	C11	C16	108.877	H15	C14	C16	179.913

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

using model chemistry: wB97X-D/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	-0.316
2	H	0.120
3	H	0.115
4	H	0.115
5	C	-0.255
6	H	0.116
7	H	0.116
8	C	-0.233
9	H	0.130
10	H	0.130
11	C	-0.247
12	H	0.148
13	H	0.148
14	C	-0.188
15	H	0.114
16	C	-0.014

	x	y	z	Total
	0.706	0.539	0.000	0.888
CHELPG
AIM
ESP

	x	y	z
x	11.223	2.457	0.000
y	2.457	10.171	0.000
z	0.000	0.000	7.381

<r²>	264.961
(<r²>)^1/2	16.278

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

using model chemistry: wB97X-D/6-311G**

States and conformations

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