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	hartrees
Energy at 0K	-233.059890
Energy at 298.15K	-233.069822
HF Energy	-233.059890
Nuclear repulsion energy	211.536215

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3618	3279	70.67
2	A'	3216	2915	60.95
3	A'	3175	2878	48.47
4	A'	3164	2868	20.11
5	A'	3154	2859	21.42
6	A'	3143	2849	31.91
7	A'	2380	2157	7.99
8	A'	1630	1477	6.05
9	A'	1617	1465	0.52
10	A'	1608	1457	1.09
11	A'	1600	1451	1.87
12	A'	1540	1396	1.26
13	A'	1535	1391	2.29
14	A'	1482	1343	2.04
15	A'	1388	1258	7.19
16	A'	1212	1099	2.16
17	A'	1124	1019	0.14
18	A'	1083	981	0.65
19	A'	998	905	0.66
20	A'	955	866	3.21
21	A'	812	736	49.87
22	A'	567	514	14.06
23	A'	407	369	0.18
24	A'	301	273	1.93
25	A'	134	121	0.07
26	A"	3220	2919	126.25
27	A"	3209	2909	5.34
28	A"	3188	2890	1.08
29	A"	3162	2866	6.87
30	A"	1615	1464	6.37
31	A"	1439	1304	0.08
32	A"	1422	1289	0.34
33	A"	1346	1220	0.02
34	A"	1232	1117	0.37
35	A"	1007	913	0.03
36	A"	853	773	0.01
37	A"	804	729	55.37
38	A"	785	712	0.36
39	A"	399	362	11.63
40	A"	262	237	0.04
41	A"	123	111	0.00
42	A"	97	88	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	1.301	2.599	0.000
H2	2.290	3.042	0.000
H3	0.776	2.965	0.875
H4	0.776	2.965	-0.875
C5	1.374	1.077	0.000
H6	1.934	0.743	0.869
H7	1.934	0.743	-0.869
C8	0.000	0.415	0.000
H9	-0.563	0.738	0.869
H10	-0.563	0.738	-0.869
C11	0.083	-1.116	0.000
H12	0.636	-1.455	0.869
H13	0.636	-1.455	-0.869
C14	-2.295	-2.264	0.000
H15	-3.247	-2.713	0.000
C16	-1.231	-1.764	0.000

	C1	H2	H3	H4	C5	H6	H7	C8	H9	H10	C11	H12	H13	C14	H15	C16
C1		1.0833	1.0843	1.0843	1.5243	2.1454	2.1454	2.5424	2.7743	2.7743	3.9095	4.1997	4.1997	6.0481	6.9936	5.0446
H2	1.0833		1.7508	1.7508	2.1677	2.4832	2.4832	3.4845	3.7689	3.7689	4.7066	4.8696	4.8696	7.0118	7.9861	5.9572
H3	1.0843	1.7508		1.7506	2.1655	2.5058	3.0532	2.8052	2.5988	3.1297	4.2304	4.4225	4.7538	6.1263	7.0137	5.2108
H4	1.0843	1.7508	1.7506		2.1655	3.0532	2.5058	2.8052	3.1297	2.5988	4.2304	4.7538	4.4225	6.1263	7.0137	5.2108
C5	1.5243	2.1677	2.1655	2.1655		1.0864	1.0864	1.5252	2.1504	2.1504	2.5443	2.7770	2.7770	4.9619	5.9767	3.8544
H6	2.1454	2.4832	2.5058	3.0532	1.0864		1.7384	2.1454	2.4974	3.0425	2.7630	2.5529	3.0882	5.2609	6.2884	4.1300
H7	2.1454	2.4832	3.0532	2.5058	1.0864	1.7384		2.1454	3.0425	2.4974	2.7630	3.0882	2.5529	5.2609	6.2884	4.1300
C8	2.5424	3.4845	2.8052	2.8052	1.5252	2.1454	2.1454		1.0844	1.0844	1.5331	2.1580	2.1580	3.5274	4.5090	2.5026
H9	2.7743	3.7689	2.5988	3.1297	2.1504	2.4974	3.0425	1.0844		1.7372	2.1465	2.4995	3.0438	3.5721	4.4571	2.7307
H10	2.7743	3.7689	3.1297	2.5988	2.1504	3.0425	2.4974	1.0844	1.7372		2.1465	3.0438	2.4995	3.5721	4.4571	2.7307
C11	3.9095	4.7066	4.2304	4.2304	2.5443	2.7630	2.7630	1.5331	2.1465	2.1465		1.0839	1.0839	2.6408	3.6937	1.4656
H12	4.1997	4.8696	4.4225	4.7538	2.7770	2.5529	3.0882	2.1580	2.4995	3.0438	1.0839		1.7371	3.1617	4.1728	2.0821
H13	4.1997	4.8696	4.7538	4.4225	2.7770	3.0882	2.5529	2.1580	3.0438	2.4995	1.0839	1.7371		3.1617	4.1728	2.0821
C14	6.0481	7.0118	6.1263	6.1263	4.9619	5.2609	5.2609	3.5274	3.5721	3.5721	2.6408	3.1617	3.1617		1.0530	1.1753
H15	6.9936	7.9861	7.0137	7.0137	5.9767	6.2884	6.2884	4.5090	4.4571	4.4571	3.6937	4.1728	4.1728	1.0530		2.2283
C16	5.0446	5.9572	5.2108	5.2108	3.8544	4.1300	4.1300	2.5026	2.7307	2.7307	1.4656	2.0821	2.0821	1.1753	2.2283

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	109.375	C1	C5	H7	109.375
C1	C5	C8	112.962	H2	C1	H3	107.742
H2	C1	H4	107.742	H2	C1	C5	111.340
H3	C1	H4	107.650	H3	C1	C5	111.098
H4	C1	C5	111.098	C5	C8	H9	109.824
C5	C8	H10	109.824	C5	C8	C11	112.597
H6	C5	H7	106.272	H6	C5	C8	109.319
H7	C5	C8	109.319	C8	C11	H12	109.914
C8	C11	H13	109.914	C8	C11	C16	113.122
H9	C8	H10	106.443	H9	C8	C11	108.979
H10	C8	C11	108.979	C11	C16	C14	178.944
H12	C11	H13	106.508	H12	C11	C16	108.577
H13	C11	C16	108.577	H15	C14	C16	179.891

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

using model chemistry: HF/Def2TZVPP

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	-0.186
2	H	0.062
3	H	0.050
4	H	0.050
5	C	-0.048
6	H	0.030
7	H	0.030
8	C	0.000
9	H	0.043
10	H	0.043
11	C	-0.283
12	H	0.076
13	H	0.076
14	C	0.134
15	H	0.192
16	C	-0.270

	x	y	z	Total
	0.737	0.554	0.000	0.922
CHELPG
AIM
ESP

	x	y	z
x	11.220	2.241	0.000
y	2.241	10.552	0.000
z	0.000	0.000	7.876

<r²>	264.811
(<r²>)^1/2	16.273

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

using model chemistry: HF/Def2TZVPP

States and conformations

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