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	hartrees
Energy at 0K	-234.556506
Energy at 298.15K	-234.565455
Nuclear repulsion energy	206.595420

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3154	3001	30.75
2	A	3138	2985	10.70
3	A	3081	2932	27.91
4	A	3066	2917	25.53
5	A	3062	2913	37.57
6	A	3047	2899	21.16
7	A	2396	2280	0.03
8	A	1523	1449	5.09
9	A	1508	1435	0.68
10	A	1493	1421	6.79
11	A	1488	1416	1.30
12	A	1431	1362	1.71
13	A	1426	1357	4.03
14	A	1400	1332	2.81
15	A	1313	1249	10.82
16	A	1189	1131	0.52
17	A	1125	1070	3.43
18	A	1068	1016	0.73
19	A	1055	1004	1.47
20	A	911	867	3.62
21	A	782	744	0.30
22	A	492	468	1.25
23	A	340	324	0.33
24	A	280	266	5.79
25	A	102	97	1.51
26	A	3148	2995	55.83
27	A	3137	2985	10.61
28	A	3122	2971	3.85
29	A	3083	2934	8.18
30	A	1516	1442	7.59
31	A	1493	1421	6.36
32	A	1333	1268	0.02
33	A	1266	1205	0.10
34	A	1127	1072	0.51
35	A	1055	1003	1.65
36	A	878	835	0.58
37	A	748	711	3.53
38	A	385	366	0.00
39	A	247	235	0.10
40	A	223	212	8.18
41	A	85	81	0.33
42	A	22	21	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	1.221	-2.821	0.000
C2	-1.729	2.852	0.000
C3	0.930	-0.299	0.000
C4	0.000	0.826	0.000
C5	0.230	-1.665	0.000
C6	-0.787	1.743	0.000
H7	0.705	-3.785	0.000
H8	-2.762	2.494	0.000
H9	1.867	-2.791	0.883
H10	1.867	-2.791	-0.883
H11	-0.423	-1.727	-0.876
H12	-0.423	-1.727	0.876
H13	1.587	-0.228	-0.876
H14	1.587	-0.228	0.876
H15	-1.597	3.484	0.883
H16	-1.597	3.484	-0.883

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
C1		6.3947	2.5395	3.8461	1.5227	4.9864	1.0927	6.6422	1.0943	1.0943	2.1605	2.1605	2.7613	2.7613	6.9630	6.9630
C2	6.3947		4.1227	2.6638	4.9237	1.4553	7.0694	1.0940	6.7499	6.7499	4.8416	4.8416	4.6104	4.6104	1.0939	1.0939
C3	2.5395	4.1227		1.4590	1.5346	2.6674	3.4934	4.6293	2.8056	2.8056	2.1533	2.1533	1.0974	1.0974	4.6342	4.6342
C4	3.8461	2.6638	1.4590		2.5012	1.2085	4.6642	3.2270	4.1652	4.1652	2.7317	2.7317	2.0972	2.0972	3.2247	3.2247
C5	1.5227	4.9237	1.5346	2.5012		3.5563	2.1725	5.1237	2.1741	2.1741	1.0946	1.0946	2.1613	2.1613	5.5347	5.5347
C6	4.9864	1.4553	2.6674	1.2085	3.5563		5.7255	2.1133	5.3275	5.3275	3.5970	3.5970	3.2080	3.2080	2.1140	2.1140
H7	1.0927	7.0694	3.4934	4.6642	2.1725	5.7255		7.1726	1.7652	1.7652	2.5051	2.5051	3.7673	3.7673	7.6760	7.6760
H8	6.6422	1.0940	4.6293	3.2270	5.1237	2.1133	7.1726		7.0813	7.0813	4.9045	4.9045	5.2057	5.2057	1.7660	1.7660
H9	1.0943	6.7499	2.8056	4.1652	2.1741	5.3275	1.7652	7.0813		1.7653	3.0774	2.5254	3.1206	2.5781	7.1683	7.3826
H10	1.0943	6.7499	2.8056	4.1652	2.1741	5.3275	1.7652	7.0813	1.7653		2.5254	3.0774	2.5781	3.1206	7.3826	7.1683
H11	2.1605	4.8416	2.1533	2.7317	1.0946	3.5970	2.5051	4.9045	3.0774	2.5254		1.7518	2.5074	3.0586	5.6239	5.3418
H12	2.1605	4.8416	2.1533	2.7317	1.0946	3.5970	2.5051	4.9045	2.5254	3.0774	1.7518		3.0586	2.5074	5.3418	5.6239
H13	2.7613	4.6104	1.0974	2.0972	2.1613	3.2080	3.7673	5.2057	3.1206	2.5781	2.5074	3.0586		1.7513	5.1981	4.8915
H14	2.7613	4.6104	1.0974	2.0972	2.1613	3.2080	3.7673	5.2057	2.5781	3.1206	3.0586	2.5074	1.7513		4.8915	5.1981
H15	6.9630	1.0939	4.6342	3.2247	5.5347	2.1140	7.6760	1.7660	7.1683	7.3826	5.6239	5.3418	5.1981	4.8915		1.7664
H16	6.9630	1.0939	4.6342	3.2247	5.5347	2.1140	7.6760	1.7660	7.3826	7.1683	5.3418	5.6239	4.8915	5.1981	1.7664

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	C3	112.326	C1	C5	H11	110.196
C1	C5	H12	110.196	C2	C6	C4	179.682
C3	C4	C6	178.939	C3	C5	H11	108.814
C3	C5	H12	108.814	C4	C3	C5	113.315
C4	C3	H13	109.427	C4	C3	H14	109.427
C5	C1	H7	111.273	C5	C1	H9	111.296
C5	C1	H10	111.296	C5	C3	H13	109.270
C5	C3	H14	109.270	C6	C2	H8	111.198
C6	C2	H15	111.255	C6	C2	H16	111.255
H7	C1	H9	107.632	H7	C1	H10	107.632
H8	C2	H15	107.637	H8	C2	H16	107.637
H9	C1	H10	107.521	H11	C5	H12	106.299
H13	C3	H14	105.860	H15	C2	H16	107.676

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

using model chemistry: mPW1PW91/6-31G**

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	-0.397
2	C	-0.483
3	C	-0.333
4	C	0.058
5	C	-0.244
6	C	-0.073
7	H	0.134
8	H	0.164
9	H	0.131
10	H	0.131
11	H	0.139
12	H	0.139
13	H	0.153
14	H	0.153
15	H	0.164
16	H	0.164

	x	y	z	Total
	-0.124	-0.080	0.000	0.147
CHELPG
AIM
ESP

<r²>	292.814
(<r²>)^1/2	17.112

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

using model chemistry: mPW1PW91/6-31G**

States and conformations

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