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	hartrees
Energy at 0K	-233.245393
Energy at 298.15K	-233.255347
Nuclear repulsion energy	205.901669

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3127	3000	28.59
2	A	3108	2981	9.83
3	A	3074	2949	19.24
4	A	3050	2926	24.15
5	A	3044	2920	24.43
6	A	3038	2915	13.31
7	A	2385	2288	0.05
8	A	1562	1499	8.09
9	A	1546	1483	2.24
10	A	1544	1481	10.31
11	A	1526	1464	1.99
12	A	1463	1404	0.16
13	A	1457	1398	8.30
14	A	1390	1334	1.54
15	A	1338	1283	4.05
16	A	1164	1117	2.63
17	A	1130	1084	8.15
18	A	1096	1052	3.84
19	A	1036	994	0.97
20	A	903	866	4.89
21	A	768	737	0.29
22	A	522	500	0.89
23	A	349	335	1.05
24	A	288	276	6.65
25	A	103	98	2.26
26	A	3134	3006	48.49
27	A	3108	2982	9.77
28	A	3105	2979	0.15
29	A	3072	2947	5.71
30	A	1562	1498	10.75
31	A	1544	1481	8.84
32	A	1362	1307	0.16
33	A	1302	1249	0.08
34	A	1157	1110	1.49
35	A	1096	1052	4.59
36	A	902	865	0.80
37	A	759	728	6.38
38	A	432	414	0.02
39	A	246	236	0.03
40	A	221	212	10.42
41	A	83	80	0.49

Atom	x (Å)	y (Å)	z (Å)
C1	1.248	-2.819	0.000
C2	-1.767	2.834	0.000
C3	0.948	-0.284	0.000
C4	0.000	0.831	0.000
C5	0.237	-1.661	0.000
C6	-0.802	1.737	0.000
H7	0.733	-3.787	0.000
H8	-2.795	2.450	0.000
H9	1.890	-2.773	0.889
H10	1.890	-2.773	-0.889
H11	-0.409	-1.722	-0.884
H12	-0.409	-1.722	0.884
H13	1.598	-0.217	-0.885
H14	1.598	-0.217	0.885
H15	-1.641	3.467	0.888
H16	-1.641	3.467	-0.888

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
C1		6.4063	2.5525	3.8574	1.5376	4.9956	1.0962	6.6419	1.0974	1.0974	2.1753	2.1753	2.7707	2.7707	6.9745	6.9745
C2	6.4063		4.1343	2.6706	4.9208	1.4609	7.0767	1.0978	6.7531	6.7531	4.8353	4.8353	4.6274	4.6274	1.0978	1.0978
C3	2.5525	4.1343		1.4639	1.5499	2.6734	3.5092	4.6361	2.8061	2.8061	2.1665	2.1665	1.1003	1.1003	4.6434	4.6434
C4	3.8574	2.6706	1.4639		2.5031	1.2097	4.6756	3.2306	4.1660	4.1660	2.7328	2.7328	2.1063	2.1063	3.2292	3.2292
C5	1.5376	4.9208	1.5499	2.5031		3.5527	2.1831	5.1084	2.1823	2.1823	1.0968	1.0968	2.1732	2.1732	5.5322	5.5322
C6	4.9956	1.4609	2.6734	1.2097	3.5527		5.7327	2.1174	5.3273	5.3273	3.5916	3.5916	3.2189	3.2189	2.1178	2.1178
H7	1.0962	7.0767	3.5092	4.6756	2.1831	5.7327		7.1660	1.7763	1.7763	2.5198	2.5198	3.7783	3.7783	7.6835	7.6835
H8	6.6419	1.0978	4.6361	3.2306	5.1084	2.1174	7.1660		7.0736	7.0736	4.8872	4.8872	5.2156	5.2156	1.7761	1.7761
H9	1.0974	6.7531	2.8061	4.1660	2.1823	5.3273	1.7763	7.0736		1.7772	3.0882	2.5287	3.1254	2.5732	7.1700	7.3869
H10	1.0974	6.7531	2.8061	4.1660	2.1823	5.3273	1.7763	7.0736	1.7772		2.5287	3.0882	2.5732	3.1254	7.3869	7.1700
H11	2.1753	4.8353	2.1665	2.7328	1.0968	3.5916	2.5198	4.8872	3.0882	2.5287		1.7684	2.5093	3.0705	5.6197	5.3330
H12	2.1753	4.8353	2.1665	2.7328	1.0968	3.5916	2.5198	4.8872	2.5287	3.0882	1.7684		3.0705	2.5093	5.3330	5.6197
H13	2.7707	4.6274	1.1003	2.1063	2.1732	3.2189	3.7783	5.2156	3.1254	2.5732	2.5093	3.0705		1.7706	5.2159	4.9052
H14	2.7707	4.6274	1.1003	2.1063	2.1732	3.2189	3.7783	5.2156	2.5732	3.1254	3.0705	2.5093	1.7706		4.9052	5.2159
H15	6.9745	1.0978	4.6434	3.2292	5.5322	2.1178	7.6835	1.7761	7.1700	7.3869	5.6197	5.3330	5.2159	4.9052		1.7762
H16	6.9745	1.0978	4.6434	3.2292	5.5322	2.1178	7.6835	1.7761	7.3869	7.1700	5.3330	5.6197	4.9052	5.2159	1.7762

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	C3	111.526	C1	C5	H11	110.203
C1	C5	H12	110.203	C2	C6	C4	179.800
C3	C4	C6	178.852	C3	C5	H11	108.673
C3	C5	H12	108.673	C4	C3	C5	112.281
C4	C3	H13	109.642	C4	C3	H14	109.642
C5	C1	H7	110.853	C5	C1	H9	110.724
C5	C1	H10	110.724	C5	C3	H13	108.996
C5	C3	H14	108.996	C6	C2	H8	110.889
C6	C2	H15	110.933	C6	C2	H16	110.933
H7	C1	H9	108.147	H7	C1	H10	108.147
H8	C2	H15	107.980	H8	C2	H16	107.980
H9	C1	H10	108.139	H11	C5	H12	107.453
H13	C3	H14	107.145	H15	C2	H16	107.997

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

using model chemistry: B3PW91/3-21G*

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	-0.622
2	C	-0.703
3	C	-0.537
4	C	0.005
5	C	-0.411
6	C	-0.043
7	H	0.213
8	H	0.247
9	H	0.209
10	H	0.209
11	H	0.225
12	H	0.225
13	H	0.244
14	H	0.244
15	H	0.247
16	H	0.247

	x	y	z	Total
	-0.024	0.179	-0.000	0.180
CHELPG
AIM
ESP

<r²>	293.761
(<r²>)^1/2	17.139

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

using model chemistry: B3PW91/3-21G*

States and conformations

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