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	hartrees
Energy at 0K	-234.317186
Energy at 298.15K	-234.325936
Nuclear repulsion energy	205.590215

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3039	3008	39.36
2	A	3016	2985	14.71
3	A	2975	2944	35.16
4	A	2963	2932	29.28
5	A	2957	2926	47.04
6	A	2936	2905	27.65
7	A	2293	2269	0.05
8	A	1475	1460	8.12
9	A	1459	1444	1.04
10	A	1448	1433	7.96
11	A	1438	1423	1.19
12	A	1379	1365	4.61
13	A	1378	1364	1.53
14	A	1342	1328	1.97
15	A	1270	1256	8.19
16	A	1159	1147	1.63
17	A	1084	1072	3.81
18	A	1030	1020	0.93
19	A	1020	1009	1.27
20	A	878	869	3.98
21	A	757	749	0.24
22	A	467	462	1.40
23	A	327	324	0.14
24	A	267	264	7.05
25	A	98	97	1.84
26	A	3033	3002	70.64
27	A	3016	2984	15.04
28	A	3005	2974	3.56
29	A	2960	2929	10.73
30	A	1471	1456	10.25
31	A	1448	1433	7.53
32	A	1296	1283	0.01
33	A	1228	1216	0.26
34	A	1092	1081	0.65
35	A	1019	1009	1.44
36	A	850	841	0.59
37	A	724	716	3.39
38	A	356	353	0.06
39	A	241	238	0.06
40	A	210	208	9.72
41	A	83	82	0.42
42	A	23	23	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	1.237	-2.829	0.000
C2	-1.747	2.854	0.000
C3	0.932	-0.293	0.000
C4	0.000	0.831	0.000
C5	0.238	-1.671	0.000
C6	-0.797	1.749	0.000
H7	0.723	-3.803	0.000
H8	-2.788	2.491	0.000
H9	1.889	-2.800	0.888
H10	1.889	-2.800	-0.888
H11	-0.422	-1.736	-0.881
H12	-0.422	-1.736	0.881
H13	1.598	-0.222	-0.881
H14	1.598	-0.222	0.881
H15	-1.622	3.495	0.889
H16	-1.622	3.495	-0.889

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
C1		6.4186	2.5547	3.8635	1.5293	5.0097	1.1008	6.6708	1.1026	1.1026	2.1734	2.1734	2.7754	2.7754	6.9966	6.9966
C2	6.4186		4.1325	2.6727	4.9412	1.4568	7.1000	1.1025	6.7805	6.7805	4.8579	4.8579	4.6290	4.6290	1.1025	1.1025
C3	2.5547	4.1325		1.4600	1.5436	2.6757	3.5163	4.6462	2.8269	2.8269	2.1667	2.1667	1.1065	1.1065	4.6537	4.6537
C4	3.8635	2.6727	1.4600		2.5135	1.2159	4.6897	3.2445	4.1883	4.1883	2.7467	2.7467	2.1071	2.1071	3.2427	3.2427
C5	1.5293	4.9412	1.5436	2.5135		3.5734	2.1860	5.1456	2.1887	2.1887	1.1030	1.1030	2.1741	2.1741	5.5619	5.5619
C6	5.0097	1.4568	2.6757	1.2159	3.5734		5.7561	2.1243	5.3571	5.3571	3.6144	3.6144	3.2249	3.2249	2.1253	2.1253
H7	1.1008	7.1000	3.5163	4.6897	2.1860	5.7561		7.2066	1.7762	1.7762	2.5217	2.5217	3.7898	3.7898	7.7162	7.7162
H8	6.6708	1.1025	4.6462	3.2445	5.1456	2.1243	7.2066		7.1173	7.1173	4.9235	4.9235	5.2321	5.2321	1.7765	1.7765
H9	1.1026	6.7805	2.8269	4.1883	2.1887	5.3571	1.7762	7.1173		1.7768	3.0993	2.5443	3.1400	2.5941	7.2076	7.4234
H10	1.1026	6.7805	2.8269	4.1883	2.1887	5.3571	1.7762	7.1173	1.7768		2.5443	3.0993	2.5941	3.1400	7.4234	7.2076
H11	2.1734	4.8579	2.1667	2.7467	1.1030	3.6144	2.5217	4.9235	3.0993	2.5443		1.7628	2.5247	3.0789	5.6509	5.3665
H12	2.1734	4.8579	2.1667	2.7467	1.1030	3.6144	2.5217	4.9235	2.5443	3.0993	1.7628		3.0789	2.5247	5.3665	5.6509
H13	2.7754	4.6290	1.1065	2.1071	2.1741	3.2249	3.7898	5.2321	3.1400	2.5941	2.5247	3.0789		1.7616	5.2265	4.9179
H14	2.7754	4.6290	1.1065	2.1071	2.1741	3.2249	3.7898	5.2321	2.5941	3.1400	3.0789	2.5247	1.7616		4.9179	5.2265
H15	6.9966	1.1025	4.6537	3.2427	5.5619	2.1253	7.7162	1.7765	7.2076	7.4234	5.6509	5.3665	5.2265	4.9179		1.7772
H16	6.9966	1.1025	4.6537	3.2427	5.5619	2.1253	7.7162	1.7765	7.4234	7.2076	5.3665	5.6509	4.9179	5.2265	1.7772

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	C3	112.479	C1	C5	H11	110.261
C1	C5	H12	110.261	C2	C6	C4	179.710
C3	C4	C6	178.719	C3	C5	H11	108.764
C3	C5	H12	108.764	C4	C3	C5	113.578
C4	C3	H13	109.596	C4	C3	H14	109.596
C5	C1	H7	111.391	C5	C1	H9	111.494
C5	C1	H10	111.494	C5	C3	H13	109.130
C5	C3	H14	109.130	C6	C2	H8	111.453
C6	C2	H15	111.531	C6	C2	H16	111.531
H7	C1	H9	107.435	H7	C1	H10	107.435
H8	C2	H15	107.342	H8	C2	H16	107.342
H9	C1	H10	107.364	H11	C5	H12	106.094
H13	C3	H14	105.494	H15	C2	H16	107.406

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

using model chemistry: PBEPBE/6-311G*

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	-0.651
2	C	-0.767
3	C	-0.609
4	C	0.085
5	C	-0.407
6	C	0.056
7	H	0.220
8	H	0.245
9	H	0.214
10	H	0.214
11	H	0.220
12	H	0.220
13	H	0.235
14	H	0.235
15	H	0.245
16	H	0.245

	x	y	z	Total
	-0.148	-0.052	0.000	0.157
CHELPG
AIM
ESP

	x	y	z
x	10.348	-3.425	0.000
y	-3.425	13.178	0.000
z	0.000	0.000	7.543

<r²>	295.914
(<r²>)^1/2	17.202

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

using model chemistry: PBEPBE/6-311G*

States and conformations

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