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	hartrees
Energy at 0K	-234.468624
Energy at 298.15K
HF Energy	-234.468624
Nuclear repulsion energy	205.279384

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3060	3007	44.31
2	A'	3039	2987	14.57
3	A'	2993	2942	36.72
4	A'	2978	2927	40.88
5	A'	2973	2922	61.23
6	A'	2958	2907	30.11
7	A'	2293	2254	0.06
8	A'	1482	1457	5.45
9	A'	1469	1444	0.71
10	A'	1456	1431	7.09
11	A'	1449	1425	1.19
12	A'	1390	1366	2.69
13	A'	1388	1364	4.00
14	A'	1352	1329	1.37
15	A'	1279	1257	13.80
16	A'	1149	1129	0.67
17	A'	1086	1067	2.33
18	A'	1028	1011	0.54
19	A'	1019	1002	1.26
20	A'	876	861	3.37
21	A'	753	740	0.14
22	A'	461	453	2.20
23	A'	329	323	0.04
24	A'	262	258	7.92
25	A'	93	92	2.32
26	A"	3056	3003	76.95
27	A"	3040	2988	14.62
28	A"	3030	2978	2.49
29	A"	2989	2937	9.83
30	A"	1478	1453	8.26
31	A"	1455	1430	6.53
32	A"	1298	1276	0.00
33	A"	1233	1212	0.15
34	A"	1098	1080	0.15
35	A"	1027	1010	0.67
36	A"	858	843	0.62
37	A"	732	719	2.05
38	A"	338	333	0.01
39	A"	241	237	0.13
40	A"	208	204	11.80
41	A"	71	70	0.49
42	A"	30i	29i	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	1.260	-2.825	0.000
C2	-1.779	2.844	0.000
C3	0.943	-0.287	0.000
C4	0.000	0.834	0.000
C5	0.250	-1.670	0.000
C6	-0.814	1.743	0.000
H7	0.750	-3.798	0.000
H8	-2.812	2.467	0.000
H9	1.908	-2.786	0.888
H10	1.908	-2.786	-0.888
H11	-0.405	-1.737	-0.882
H12	-0.405	-1.737	0.882
H13	1.604	-0.214	-0.881
H14	1.604	-0.214	0.881
H15	-1.657	3.482	0.888
H16	-1.657	3.482	-0.888

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
C1		6.4320	2.5579	3.8701	1.5339	5.0172	1.0987	6.6775	1.1003	1.1003	2.1750	2.1750	2.7771	2.7771	7.0047	7.0047
C2	6.4320		4.1488	2.6838	4.9491	1.4633	7.1072	1.1002	6.7884	6.7884	4.8633	4.8633	4.6441	4.6441	1.1001	1.1001
C3	2.5579	4.1488		1.4653	1.5472	2.6855	3.5167	4.6573	2.8225	2.8225	2.1673	2.1673	1.1032	1.1032	4.6636	4.6636
C4	3.8701	2.6838	1.4653		2.5168	1.2205	4.6928	3.2520	4.1879	4.1879	2.7481	2.7481	2.1086	2.1086	3.2467	3.2467
C5	1.5339	4.9491	1.5472	2.5168		3.5756	2.1860	5.1474	2.1871	2.1871	1.1002	1.1002	2.1743	2.1743	5.5645	5.5645
C6	5.0172	1.4633	2.6855	1.2205	3.5756		5.7581	2.1250	5.3590	5.3590	3.6136	3.6136	3.2332	3.2332	2.1258	2.1258
H7	1.0987	7.1072	3.5167	4.6928	2.1860	5.7581		7.2071	1.7762	1.7762	2.5215	2.5215	3.7884	3.7884	7.7183	7.7183
H8	6.6775	1.1002	4.6573	3.2520	5.1474	2.1250	7.2071		7.1183	7.1183	4.9244	4.9244	5.2407	5.2407	1.7759	1.7759
H9	1.1003	6.7884	2.8225	4.1879	2.1871	5.3590	1.7762	7.1183		1.7761	3.0954	2.5396	3.1367	2.5904	7.2106	7.4261
H10	1.1003	6.7884	2.8225	4.1879	2.1871	5.3590	1.7762	7.1183	1.7761		2.5396	3.0954	2.5904	3.1367	7.4261	7.2106
H11	2.1750	4.8633	2.1673	2.7481	1.1002	3.6136	2.5215	4.9244	3.0954	2.5396		1.7632	2.5204	3.0755	5.6509	5.3665
H12	2.1750	4.8633	2.1673	2.7481	1.1002	3.6136	2.5215	4.9244	2.5396	3.0954	1.7632		3.0755	2.5204	5.3665	5.6509
H13	2.7771	4.6441	1.1032	2.1086	2.1743	3.2332	3.7884	5.2407	3.1367	2.5904	2.5204	3.0755		1.7616	5.2359	4.9280
H14	2.7771	4.6441	1.1032	2.1086	2.1743	3.2332	3.7884	5.2407	2.5904	3.1367	3.0755	2.5204	1.7616		4.9280	5.2359
H15	7.0047	1.1001	4.6636	3.2467	5.5645	2.1258	7.7183	1.7759	7.2106	7.4261	5.6509	5.3665	5.2359	4.9280		1.7765
H16	7.0047	1.1001	4.6636	3.2467	5.5645	2.1258	7.7183	1.7759	7.4261	7.2106	5.3665	5.6509	4.9280	5.2359	1.7765

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	C3	112.417	C1	C5	H11	110.283
C1	C5	H12	110.283	C2	C6	C4	179.899
C3	C4	C6	177.647	C3	C5	H11	108.756
C3	C5	H12	108.756	C4	C3	C5	113.403
C4	C3	H13	109.364	C4	C3	H14	109.364
C5	C1	H7	111.329	C5	C1	H9	111.304
C5	C1	H10	111.304	C5	C3	H13	109.243
C5	C3	H14	109.243	C6	C2	H8	111.197
C6	C2	H15	111.362	C6	C2	H16	111.362
H7	C1	H9	107.690	H7	C1	H10	107.690
H8	C2	H15	107.665	H8	C2	H16	107.665
H9	C1	H10	107.327	H11	C5	H12	106.131
H13	C3	H14	105.954	H15	C2	H16	107.395

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

using model chemistry: B97D3/6-31+G**

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	-0.589
2	C	-1.034
3	C	-1.024
4	C	0.709
5	C	-0.121
6	C	0.407
7	H	0.156
8	H	0.178
9	H	0.152
10	H	0.152
11	H	0.158
12	H	0.158
13	H	0.171
14	H	0.171
15	H	0.178
16	H	0.178

	x	y	z	Total
	-0.154	-0.118	0.000	0.194
CHELPG
AIM
ESP

	x	y	z
x	11.095	-3.448	0.000
y	-3.448	13.655	0.000
z	0.000	0.000	8.120

<r²>	296.828
(<r²>)^1/2	17.229

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

using model chemistry: B97D3/6-31+G**

States and conformations

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