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	hartrees
Energy at 0K	-234.692264
Energy at 298.15K	-234.701235
HF Energy	-234.692264
Nuclear repulsion energy	206.440409

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3094	2987	37.70
2	A	3081	2974	11.60
3	A	3038	2933	32.86
4	A	3025	2921	15.67
5	A	3025	2920	50.26
6	A	3008	2904	19.22
7	A	2358	2277	0.01
8	A	1512	1460	7.19
9	A	1498	1446	0.86
10	A	1484	1433	7.75
11	A	1482	1431	1.39
12	A	1422	1373	3.44
13	A	1421	1372	1.56
14	A	1388	1340	1.46
15	A	1315	1269	9.51
16	A	1163	1123	0.22
17	A	1112	1074	2.02
18	A	1058	1021	0.34
19	A	1036	1001	1.21
20	A	895	864	3.24
21	A	768	741	0.19
22	A	497	480	1.24
23	A	342	330	0.43
24	A	282	272	7.74
25	A	102	98	2.21
26	A	3090	2983	66.79
27	A	3081	2974	11.76
28	A	3064	2958	1.38
29	A	3030	2926	6.58
30	A	1504	1452	8.03
31	A	1484	1433	7.21
32	A	1328	1282	0.01
33	A	1264	1220	0.10
34	A	1128	1089	0.08
35	A	1058	1021	0.36
36	A	881	850	0.49
37	A	749	723	2.12
38	A	400	386	0.05
39	A	243	234	0.12
40	A	216	208	10.93
41	A	83	80	0.41
42	A	24	24	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	1.226	-2.829	0.000
C2	-1.739	2.851	0.000
C3	0.934	-0.294	0.000
C4	0.000	0.834	0.000
C5	0.234	-1.665	0.000
C6	-0.786	1.744	0.000
H7	0.706	-3.789	0.000
H8	-2.767	2.482	0.000
H9	1.870	-2.801	0.881
H10	1.870	-2.801	-0.881
H11	-0.419	-1.729	-0.874
H12	-0.419	-1.729	0.874
H13	1.584	-0.219	-0.876
H14	1.584	-0.219	0.876
H15	-1.609	3.481	0.882
H16	-1.609	3.481	-0.882

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
C1		6.4072	2.5518	3.8628	1.5294	4.9961	1.0917	6.6441	1.0922	1.0922	2.1630	2.1630	2.7763	2.7763	6.9737	6.9737
C2	6.4072		4.1274	2.6631	4.9280	1.4605	7.0757	1.0920	6.7640	6.7640	4.8459	4.8459	4.6082	4.6082	1.0916	1.0916
C3	2.5518	4.1274		1.4646	1.5393	2.6670	3.5024	4.6260	2.8177	2.8177	2.1570	2.1570	1.0934	1.0934	4.6363	4.6363
C4	3.8628	2.6631	1.4646		2.5100	1.2026	4.6767	3.2201	4.1822	4.1822	2.7402	2.7402	2.0942	2.0942	3.2207	3.2207
C5	1.5294	4.9280	1.5393	2.5100		3.5583	2.1759	5.1183	2.1785	2.1785	1.0927	1.0927	2.1636	2.1636	5.5368	5.5368
C6	4.9961	1.4605	2.6670	1.2026	3.5583		5.7306	2.1133	5.3379	5.3379	3.6001	3.6001	3.1999	3.1999	2.1147	2.1147
H7	1.0917	7.0757	3.5024	4.6767	2.1759	5.7306		7.1679	1.7631	1.7631	2.5044	2.5044	3.7794	3.7794	7.6806	7.6806
H8	6.6441	1.0920	4.6260	3.2201	5.1183	2.1133	7.1679		7.0844	7.0844	4.8997	4.8997	5.1953	5.1953	1.7657	1.7657
H9	1.0922	6.7640	2.8177	4.1822	2.1785	5.3379	1.7631	7.0844		1.7623	3.0775	2.5277	3.1363	2.5981	7.1815	7.3947
H10	1.0922	6.7640	2.8177	4.1822	2.1785	5.3379	1.7631	7.0844	1.7623		2.5277	3.0775	2.5981	3.1363	7.3947	7.1815
H11	2.1630	4.8459	2.1570	2.7402	1.0927	3.6001	2.5044	4.8997	3.0775	2.5277		1.7485	2.5082	3.0584	5.6255	5.3445
H12	2.1630	4.8459	2.1570	2.7402	1.0927	3.6001	2.5044	4.8997	2.5277	3.0775	1.7485		3.0584	2.5082	5.3445	5.6255
H13	2.7763	4.6082	1.0934	2.0942	2.1636	3.1999	3.7794	5.1953	3.1363	2.5981	2.5082	3.0584		1.7515	5.1937	4.8874
H14	2.7763	4.6082	1.0934	2.0942	2.1636	3.1999	3.7794	5.1953	2.5981	3.1363	3.0584	2.5082	1.7515		4.8874	5.1937
H15	6.9737	1.0916	4.6363	3.2207	5.5368	2.1147	7.6806	1.7657	7.1815	7.3947	5.6255	5.3445	5.1937	4.8874		1.7631
H16	6.9737	1.0916	4.6363	3.2207	5.5368	2.1147	7.6806	1.7657	7.3947	7.1815	5.3445	5.6255	4.8874	5.1937	1.7631

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	C3	112.514	C1	C5	H11	110.037
C1	C5	H12	110.037	C2	C6	C4	179.882
C3	C4	C6	178.781	C3	C5	H11	108.890
C3	C5	H12	108.890	C4	C3	C5	113.329
C4	C3	H13	109.047	C4	C3	H14	109.047
C5	C1	H7	111.119	C5	C1	H9	111.309
C5	C1	H10	111.309	C5	C3	H13	109.369
C5	C3	H14	109.369	C6	C2	H8	110.954
C6	C2	H15	111.089	C6	C2	H16	111.089
H7	C1	H9	107.674	H7	C1	H10	107.674
H8	C2	H15	107.923	H8	C2	H16	107.923
H9	C1	H10	107.572	H11	C5	H12	106.268
H13	C3	H14	106.448	H15	C2	H16	107.717

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

using model chemistry: B3LYP/TZVP

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	-0.343
2	C	-0.526
3	C	-0.379
4	C	0.131
5	C	-0.189
6	C	0.032
7	H	0.126
8	H	0.146
9	H	0.108
10	H	0.108
11	H	0.114
12	H	0.114
13	H	0.132
14	H	0.132
15	H	0.146
16	H	0.146

	x	y	z	Total
	-0.137	-0.083	0.000	0.160
CHELPG
AIM
ESP

	x	y	z
x	10.470	-3.085	0.000
y	-3.085	13.197	0.000
z	0.000	0.000	8.037

<r²>	294.438
(<r²>)^1/2	17.159

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

using model chemistry: B3LYP/TZVP

States and conformations

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