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	hartrees
Energy at 0K	-232.999188
Energy at 298.15K	-233.009097
Nuclear repulsion energy	211.257143

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3650	3305	64.95
2	A'	3232	2926	54.55
3	A'	3179	2878	60.91
4	A'	3171	2872	9.96
5	A'	3163	2864	19.86
6	A'	3152	2854	29.27
7	A'	2405	2178	2.10
8	A'	1630	1476	2.87
9	A'	1617	1464	0.42
10	A'	1608	1456	0.79
11	A'	1599	1448	1.39
12	A'	1541	1396	0.86
13	A'	1534	1389	2.52
14	A'	1480	1340	2.21
15	A'	1383	1252	9.31
16	A'	1210	1096	1.97
17	A'	1124	1018	0.15
18	A'	1084	981	0.42
19	A'	1000	905	0.78
20	A'	956	866	3.20
21	A'	798	723	43.51
22	A'	566	513	9.65
23	A'	406	368	0.12
24	A'	300	272	1.00
25	A'	133	120	0.05
26	A"	3233	2928	125.94
27	A"	3221	2917	2.19
28	A"	3199	2897	0.29
29	A"	3177	2876	6.96
30	A"	1616	1464	4.97
31	A"	1436	1300	0.05
32	A"	1421	1287	0.46
33	A"	1345	1217	0.00
34	A"	1229	1113	0.23
35	A"	1004	909	0.06
36	A"	849	769	0.28
37	A"	786	712	46.86
38	A"	781	707	0.54
39	A"	398	360	7.14
40	A"	263	238	0.02
41	A"	123	112	0.00
42	A"	97	88	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	1.298	2.605	0.000
H2	2.289	3.048	0.000
H3	0.771	2.970	0.877
H4	0.771	2.970	-0.877
C5	1.376	1.079	0.000
H6	1.938	0.746	0.871
H7	1.938	0.746	-0.871
C8	0.000	0.414	0.000
H9	-0.565	0.736	0.871
H10	-0.565	0.736	-0.871
C11	0.088	-1.117	0.000
H12	0.643	-1.455	0.871
H13	0.643	-1.455	-0.871
C14	-2.299	-2.271	0.000
H15	-3.250	-2.726	0.000
C16	-1.231	-1.763	0.000

	C1	H2	H3	H4	C5	H6	H7	C8	H9	H10	C11	H12	H13	C14	H15	C16
C1		1.0857	1.0867	1.0867	1.5276	2.1500	2.1500	2.5461	2.7786	2.7786	3.9139	4.2036	4.2036	6.0592	7.0076	5.0472
H2	1.0857		1.7555	1.7555	2.1700	2.4858	2.4858	3.4893	3.7746	3.7746	4.7110	4.8729	4.8729	7.0245	8.0015	5.9612
H3	1.0867	1.7555		1.7550	2.1703	2.5110	3.0599	2.8095	2.6023	3.1352	4.2355	4.4265	4.7594	6.1368	7.0273	5.2130
H4	1.0867	1.7555	1.7550		2.1703	3.0599	2.5110	2.8095	3.1352	2.6023	4.2355	4.7594	4.4265	6.1368	7.0273	5.2130
C5	1.5276	2.1700	2.1703	2.1703		1.0887	1.0887	1.5283	2.1551	2.1551	2.5464	2.7783	2.7783	4.9731	5.9903	3.8569
H6	2.1500	2.4858	2.5110	3.0599	1.0887		1.7423	2.1503	2.5028	3.0495	2.7666	2.5540	3.0918	5.2740	6.3033	4.1348
H7	2.1500	2.4858	3.0599	2.5110	1.0887	1.7423		2.1503	3.0495	2.5028	2.7666	3.0918	2.5540	5.2740	6.3033	4.1348
C8	2.5461	3.4893	2.8095	2.8095	1.5283	2.1503	2.1503		1.0871	1.0871	1.5342	2.1602	2.1602	3.5353	4.5197	2.5013
H9	2.7786	3.7746	2.6023	3.1352	2.1551	2.5028	3.0495	1.0871		1.7422	2.1497	2.5021	3.0490	3.5792	4.4676	2.7294
H10	2.7786	3.7746	3.1352	2.6023	2.1551	3.0495	2.5028	1.0871	1.7422		2.1497	3.0490	2.5021	3.5792	4.4676	2.7294
C11	3.9139	4.7110	4.2355	4.2355	2.5464	2.7666	2.7666	1.5342	2.1497	2.1497		1.0868	1.0868	2.6513	3.7054	1.4685
H12	4.2036	4.8729	4.4265	4.7594	2.7783	2.5540	3.0918	2.1602	2.5021	3.0490	1.0868		1.7426	3.1749	4.1867	2.0892
H13	4.2036	4.8729	4.7594	4.4265	2.7783	3.0918	2.5540	2.1602	3.0490	2.5021	1.0868	1.7426		3.1749	4.1867	2.0892
C14	6.0592	7.0245	6.1368	6.1368	4.9731	5.2740	5.2740	3.5353	3.5792	3.5792	2.6513	3.1749	3.1749		1.0542	1.1829
H15	7.0076	8.0015	7.0273	7.0273	5.9903	6.3033	6.3033	4.5197	4.4676	4.4676	3.7054	4.1867	4.1867	1.0542		2.2370
C16	5.0472	5.9612	5.2130	5.2130	3.8569	4.1348	4.1348	2.5013	2.7294	2.7294	1.4685	2.0892	2.0892	1.1829	2.2370

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	109.378	C1	C5	H7	109.378
C1	C5	C8	112.853	H2	C1	H3	107.814
H2	C1	H4	107.814	H2	C1	C5	111.141
H3	C1	H4	107.701	H3	C1	C5	111.105
H4	C1	C5	111.105	C5	C8	H9	109.826
C5	C8	H10	109.826	C5	C8	C11	112.504
H6	C5	H7	106.302	H6	C5	C8	109.359
H7	C5	C8	109.359	C8	C11	H12	109.844
C8	C11	H13	109.844	C8	C11	C16	112.806
H9	C8	H10	106.508	H9	C8	C11	108.996
H10	C8	C11	108.996	C11	C16	C14	179.344
H12	C11	H13	106.596	H12	C11	C16	108.775
H13	C11	C16	108.775	H15	C14	C16	179.831

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

using model chemistry: HF/6-31G(2df,p)

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	-0.411
2	H	0.135
3	H	0.133
4	H	0.133
5	C	-0.231
6	H	0.120
7	H	0.120
8	C	-0.225
9	H	0.133
10	H	0.133
11	C	-0.303
12	H	0.155
13	H	0.155
14	C	-0.423
15	H	0.241
16	C	0.135

	x	y	z	Total
	0.619	0.477	0.000	0.782
CHELPG
AIM
ESP

	x	y	z
x	10.270	2.229	0.000
y	2.229	9.279	0.000
z	0.000	0.000	6.947

<r²>	264.798
(<r²>)^1/2	16.273

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

using model chemistry: HF/6-31G(2df,p)

States and conformations

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