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	hartrees
Energy at 0K	-234.266427
Energy at 298.15K	-234.275132
HF Energy	-234.266427
Nuclear repulsion energy	205.147134

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3061	3010	31.71
2	A'	3031	2981	12.55
3	A'	2989	2940	30.97
4	A'	2978	2929	24.40
5	A'	2967	2918	43.42
6	A'	2944	2896	28.17
7	A'	2304	2266	0.02
8	A'	1489	1465	4.65
9	A'	1473	1449	0.59
10	A'	1460	1436	6.39
11	A'	1454	1430	1.19
12	A'	1393	1370	6.08
13	A'	1389	1366	1.37
14	A'	1352	1330	2.36
15	A'	1275	1254	14.93
16	A'	1167	1147	1.17
17	A'	1088	1070	3.83
18	A'	1035	1018	0.78
19	A'	1028	1011	1.89
20	A'	882	867	3.60
21	A'	761	748	0.28
22	A'	464	457	1.46
23	A'	325	320	0.13
24	A'	266	261	5.37
25	A'	97	95	1.37
26	A"	3053	3003	56.03
27	A"	3031	2981	12.65
28	A"	3025	2975	5.12
29	A"	2974	2925	11.11
30	A"	1481	1456	7.63
31	A"	1460	1436	5.97
32	A"	1294	1273	0.03
33	A"	1232	1212	0.18
34	A"	1098	1080	0.89
35	A"	1028	1011	2.14
36	A"	853	839	0.61
37	A"	730	718	3.69
38	A"	348	342	0.00
39	A"	238	234	0.04
40	A"	217	213	7.74
41	A"	81	80	0.31
42	A"	17	17	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	1.245	-2.835	0.000
C2	-1.763	2.860	0.000
C3	0.942	-0.295	0.000
C4	0.000	0.832	0.000
C5	0.243	-1.673	0.000
C6	-0.804	1.752	0.000
H7	0.727	-3.808	0.000
H8	-2.802	2.487	0.000
H9	1.897	-2.802	0.891
H10	1.897	-2.802	-0.891
H11	-0.415	-1.739	-0.884
H12	-0.415	-1.739	0.884
H13	1.603	-0.221	-0.884
H14	1.603	-0.221	0.884
H15	-1.636	3.498	0.891
H16	-1.636	3.498	-0.891

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
C1		6.4405	2.5582	3.8727	1.5348	5.0242	1.1027	6.6861	1.1039	1.1039	2.1768	2.1768	2.7826	2.7826	7.0145	7.0145
C2	6.4405		4.1556	2.6871	4.9565	1.4650	7.1175	1.1036	6.8000	6.8000	4.8733	4.8733	4.6481	4.6481	1.1035	1.1035
C3	2.5582	4.1556		1.4687	1.5450	2.6905	3.5199	4.6642	2.8266	2.8266	2.1698	2.1698	1.1066	1.1066	4.6718	4.6718
C4	3.8727	2.6871	1.4687		2.5165	1.2220	4.6968	3.2542	4.1947	4.1947	2.7504	2.7504	2.1120	2.1120	3.2524	3.2524
C5	1.5348	4.9565	1.5450	2.5165		3.5814	2.1896	5.1550	2.1915	2.1915	1.1039	1.1039	2.1770	2.1770	5.5733	5.5733
C6	5.0242	1.4650	2.6905	1.2220	3.5814		5.7672	2.1287	5.3690	5.3690	3.6225	3.6225	3.2357	3.2357	2.1293	2.1293
H7	1.1027	7.1175	3.5199	4.6968	2.1896	5.7672		7.2166	1.7817	1.7817	2.5230	2.5230	3.7971	3.7971	7.7303	7.7303
H8	6.6861	1.1036	4.6642	3.2542	5.1550	2.1287	7.2166		7.1303	7.1303	4.9336	4.9336	5.2459	5.2459	1.7822	1.7822
H9	1.1039	6.8000	2.8266	4.1947	2.1915	5.3690	1.7817	7.1303		1.7814	3.1018	2.5439	3.1460	2.5975	7.2228	7.4392
H10	1.1039	6.8000	2.8266	4.1947	2.1915	5.3690	1.7817	7.1303	1.7814		2.5439	3.1018	2.5975	3.1460	7.4392	7.2228
H11	2.1768	4.8733	2.1698	2.7504	1.1039	3.6225	2.5230	4.9336	3.1018	2.5439		1.7682	2.5253	3.0828	5.6632	5.3778
H12	2.1768	4.8733	2.1698	2.7504	1.1039	3.6225	2.5230	4.9336	2.5439	3.1018	1.7682		3.0828	2.5253	5.3778	5.6632
H13	2.7826	4.6481	1.1066	2.1120	2.1770	3.2357	3.7971	5.2459	3.1460	2.5975	2.5253	3.0828		1.7683	5.2416	4.9319
H14	2.7826	4.6481	1.1066	2.1120	2.1770	3.2357	3.7971	5.2459	2.5975	3.1460	3.0828	2.5253	1.7683		4.9319	5.2416
H15	7.0145	1.1035	4.6718	3.2524	5.5733	2.1293	7.7303	1.7822	7.2228	7.4392	5.6632	5.3778	5.2416	4.9319		1.7818
H16	7.0145	1.1035	4.6718	3.2524	5.5733	2.1293	7.7303	1.7822	7.4392	7.2228	5.3778	5.6632	4.9319	5.2416	1.7818

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	C3	112.331	C1	C5	H11	110.092
C1	C5	H12	110.092	C2	C6	C4	179.746
C3	C4	C6	178.739	C3	C5	H11	108.857
C3	C5	H12	108.857	C4	C3	C5	113.214
C4	C3	H13	109.390	C4	C3	H14	109.390
C5	C1	H7	111.175	C5	C1	H9	111.257
C5	C1	H10	111.257	C5	C3	H13	109.263
C5	C3	H14	109.263	C6	C2	H8	111.158
C6	C2	H15	111.212	C6	C2	H16	111.212
H7	C1	H9	107.694	H7	C1	H10	107.694
H8	C2	H15	107.706	H8	C2	H16	107.706
H9	C1	H10	107.584	H11	C5	H12	106.425
H13	C3	H14	106.072	H15	C2	H16	107.674

All results from a given calculation for C₆H₁₀ (2-Hexyne)

using model chemistry: PBEPBEultrafine/6-31G*

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	-0.483
2	C	-0.633
3	C	-0.444
4	C	0.122
5	C	-0.280
6	C	0.003
7	H	0.162
8	H	0.190
9	H	0.157
10	H	0.157
11	H	0.161
12	H	0.161
13	H	0.174
14	H	0.174
15	H	0.190
16	H	0.190

	x	y	z	Total
	-0.125	-0.087	0.000	0.153
CHELPG
AIM
ESP

	x	y	z
x	9.660	-3.438	-0.001
y	-3.438	12.382	0.000
z	-0.001	0.000	6.971

<r²>	296.444
(<r²>)^1/2	17.218

All results from a given calculation for C6H10 (2-Hexyne)

using model chemistry: PBEPBEultrafine/6-31G*

States and conformations

All results from a given calculation for C₆H₁₀ (2-Hexyne)