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	hartrees
Energy at 0K	-234.568019
Energy at 298.15K
HF Energy	-234.568019
Nuclear repulsion energy	206.986370

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3155	3023	0.00
2	A	3149	3018	7.58
3	A	3090	2961	0.00
4	A	3064	2936	30.12
5	A	3052	2924	26.22
6	A	2373	2274	0.02
7	A	1482	1420	1.88
8	A	1471	1409	0.00
9	A	1459	1398	5.36
10	A	1390	1332	5.51
11	A	1334	1278	0.07
12	A	1271	1218	0.00
13	A	1091	1045	1.62
14	A	1079	1034	0.00
15	A	1010	968	0.01
16	A	774	742	0.00
17	A	702	673	0.05
18	A	423	405	7.52
19	A	335	321	0.00
20	A	212	203	0.00
21	A	85	82	2.16
22	A	16i	15i	0.00
23	B	3155	3023	50.23
24	B	3149	3018	56.65
25	B	3089	2960	13.26
26	B	3063	2935	31.63
27	B	3052	2925	32.68
28	B	1482	1420	3.14
29	B	1471	1410	15.27
30	B	1458	1397	1.01
31	B	1390	1332	0.44
32	B	1348	1292	30.91
33	B	1275	1222	0.01
34	B	1171	1122	2.03
35	B	1101	1055	1.38
36	B	1080	1035	3.90
37	B	939	900	1.19
38	B	779	747	3.01
39	B	515	493	0.68
40	B	278	266	4.78
41	B	192	184	0.10
42	B	150	144	5.58

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.607	-0.566
C2	-0.000	-0.607	-0.566
C3	0.000	2.068	-0.547
C4	-0.000	-2.068	-0.547
C5	-0.001	2.652	0.867
C6	0.001	-2.652	0.867
H7	0.880	2.432	-1.098
H8	-0.879	2.432	-1.099
H9	-0.880	-2.432	-1.098
H10	0.879	-2.432	-1.099
H11	-0.001	3.748	0.827
H12	-0.888	2.326	1.423
H13	0.885	2.326	1.424
H14	0.001	-3.748	0.827
H15	0.888	-2.326	1.423
H16	-0.885	-2.326	1.424

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
C1		1.2137	1.4614	2.6750	2.4972	3.5600	2.0949	2.0949	3.2082	3.2082	3.4367	2.7747	2.7747	4.5727	3.6531	3.6531
C2	1.2137		2.6750	1.4614	3.5600	2.4972	3.2082	3.2082	2.0949	2.0949	4.5727	3.6531	3.6531	3.4367	2.7747	2.7747
C3	1.4614	2.6750		4.1362	1.5302	4.9275	1.0997	1.0997	4.6184	4.6184	2.1711	2.1763	2.1763	5.9768	4.8967	4.8968
C4	2.6750	1.4614	4.1362		4.9275	1.5302	4.6184	4.6184	1.0997	1.0997	5.9768	4.8967	4.8968	2.1711	2.1763	2.1763
C5	2.4972	3.5600	1.5302	4.9275		5.3040	2.1644	2.1644	5.5210	5.5217	1.0971	1.0963	1.0963	6.4005	5.0872	5.0866
C6	3.5600	2.4972	4.9275	1.5302	5.3040		5.5210	5.5217	2.1644	2.1644	6.4005	5.0872	5.0866	1.0971	1.0963	1.0963
H7	2.0949	3.2082	1.0997	4.6184	2.1644	5.5210		1.7585	5.1728	4.8645	2.4929	3.0804	2.5239	6.5329	5.3845	5.6671
H8	2.0949	3.2082	1.0997	4.6184	2.1644	5.5217	1.7585		4.8645	5.1723	2.4929	2.5239	3.0804	6.5334	5.6676	5.3858
H9	3.2082	2.0949	4.6184	1.0997	5.5210	2.1644	5.1728	4.8645		1.7585	6.5329	5.3845	5.6671	2.4929	3.0804	2.5239
H10	3.2082	2.0949	4.6184	1.0997	5.5217	2.1644	4.8645	5.1723	1.7585		6.5334	5.6676	5.3858	2.4929	2.5239	3.0804
H11	3.4367	4.5727	2.1711	5.9768	1.0971	6.4005	2.4929	2.4929	6.5329	6.5334		1.7788	1.7788	7.4968	6.1679	6.1674
H12	2.7747	3.6531	2.1763	4.8967	1.0963	5.0872	3.0804	2.5239	5.3845	5.6676	1.7788		1.7735	6.1679	4.9797	4.6521
H13	2.7747	3.6531	2.1763	4.8968	1.0963	5.0866	2.5239	3.0804	5.6671	5.3858	1.7788	1.7735		6.1674	4.6521	4.9778
H14	4.5727	3.4367	5.9768	2.1711	6.4005	1.0971	6.5329	6.5334	2.4929	2.4929	7.4968	6.1679	6.1674		1.7788	1.7788
H15	3.6531	2.7747	4.8967	2.1763	5.0872	1.0963	5.3845	5.6676	3.0804	2.5239	6.1679	4.9797	4.6521	1.7788		1.7735
H16	3.6531	2.7747	4.8968	2.1763	5.0866	1.0963	5.6671	5.3858	2.5239	3.0804	6.1674	4.6521	4.9778	1.7788	1.7735

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	179.272	C1	C3	C5	113.159
C1	C3	H7	108.949	C1	C3	H8	108.948
C2	C1	C3	179.272	C2	C4	C6	113.159
C2	C4	H9	108.949	C2	C4	H10	108.948
C3	C5	H11	110.363	C3	C5	H12	110.823
C3	C5	H13	110.824	C4	C6	H14	110.363
C4	C6	H15	110.823	C4	C6	H16	110.824
C5	C3	H7	109.684	C5	C3	H8	109.683
C6	C4	H9	109.684	C6	C4	H10	109.683
H7	C3	H8	106.175	H9	C4	H10	106.175
H11	C5	H12	108.385	H11	C5	H13	108.384
H12	C5	H13	107.970	H14	C6	H15	108.385
H14	C6	H16	108.384	H15	C6	H15	0.000

All results from a given calculation for C₆H₁₀ (3-Hexyne)

using model chemistry: mPW1PW91/aug-cc-pVDZ

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	-0.284
2	C	-0.284
3	C	0.304
4	C	0.304
5	C	0.368
6	C	0.368
7	H	-0.023
8	H	-0.023
9	H	-0.023
10	H	-0.023
11	H	-0.124
12	H	-0.109
13	H	-0.109
14	H	-0.124
15	H	-0.109
16	H	-0.109

<r²>	273.529
(<r²>)^1/2	16.539

All results from a given calculation for C6H10 (3-Hexyne)

using model chemistry: mPW1PW91/aug-cc-pVDZ

States and conformations

All results from a given calculation for C₆H₁₀ (3-Hexyne)