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	hartrees
Energy at 0K	-233.258181
Energy at 298.15K
HF Energy	-233.258181
Nuclear repulsion energy	207.887579

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3090	3032	0.00
2	A	3087	3030	5.10
3	A	3000	2944	24.82
4	A	2994	2938	0.00
5	A	2960	2904	20.52
6	A	2337	2293	0.01
7	A	1469	1441	1.82
8	A	1453	1426	0.00
9	A	1435	1408	5.90
10	A	1366	1340	8.84
11	A	1309	1285	1.27
12	A	1243	1220	0.00
13	A	1076	1056	0.31
14	A	1057	1038	0.00
15	A	1002	983	0.00
16	A	763	749	0.00
17	A	705	692	0.00
18	A	422	414	5.58
19	A	385	378	0.00
20	A	227	223	0.00
21	A	86	84	1.34
22	A	16i	16i	0.00
23	B	3090	3032	29.35
24	B	3087	3029	36.48
25	B	3000	2944	21.46
26	B	2993	2937	15.68
27	B	2960	2905	30.59
28	B	1469	1441	5.62
29	B	1454	1427	19.18
30	B	1434	1407	1.05
31	B	1365	1339	1.58
32	B	1335	1310	29.32
33	B	1246	1223	0.98
34	B	1172	1150	8.06
35	B	1077	1057	0.44
36	B	1067	1047	9.74
37	B	933	915	3.86
38	B	766	752	9.01
39	B	544	534	1.58
40	B	293	287	4.19
41	B	203	199	0.28
42	B	157	154	3.77

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.609	-0.578
C2	-0.000	-0.609	-0.578
C3	0.000	2.054	-0.546
C4	-0.000	-2.054	-0.546
C5	-0.000	2.610	0.871
C6	0.000	-2.610	0.871
H7	0.881	2.442	-1.095
H8	-0.881	2.442	-1.096
H9	-0.881	-2.442	-1.095
H10	0.881	-2.442	-1.096
H11	-0.000	3.713	0.861
H12	-0.890	2.268	1.424
H13	0.889	2.268	1.425
H14	0.000	-3.713	0.861
H15	0.890	-2.268	1.424
H16	-0.889	-2.268	1.425

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
C1		1.2173	1.4460	2.6631	2.4706	3.5295	2.0988	2.0988	3.2172	3.2171	3.4217	2.7486	2.7487	4.5549	3.6159	3.6161
C2	1.2173		2.6631	1.4460	3.5295	2.4706	3.2172	3.2171	2.0988	2.0988	4.5549	3.6159	3.6161	3.4217	2.7486	2.7487
C3	1.4460	2.6631		4.1086	1.5212	4.8744	1.1084	1.1084	4.6147	4.6147	2.1748	2.1722	2.1722	5.9362	4.8323	4.8325
C4	2.6631	1.4460	4.1086		4.8744	1.5212	4.6147	4.6147	1.1084	1.1084	5.9362	4.8323	4.8325	2.1748	2.1722	2.1722
C5	2.4706	3.5295	1.5212	4.8744		5.2197	2.1607	2.1607	5.4919	5.4921	1.1030	1.1024	1.1024	6.3227	4.9889	4.9888
C6	3.5295	2.4706	4.8744	1.5212	5.2197		5.4919	5.4921	2.1607	2.1607	6.3227	4.9889	4.9888	1.1030	1.1024	1.1024
H7	2.0988	3.2172	1.1084	4.6147	2.1607	5.4919		1.7617	5.1924	4.8842	2.4938	3.0846	2.5260	6.5181	5.3412	5.6272
H8	2.0988	3.2171	1.1084	4.6147	2.1607	5.4921	1.7617		4.8842	5.1920	2.4937	2.5260	3.0846	6.5183	5.6273	5.3418
H9	3.2172	2.0988	4.6147	1.1084	5.4919	2.1607	5.1924	4.8842		1.7617	6.5181	5.3412	5.6272	2.4938	3.0846	2.5260
H10	3.2171	2.0988	4.6147	1.1084	5.4921	2.1607	4.8842	5.1920	1.7617		6.5183	5.6273	5.3418	2.4937	2.5260	3.0846
H11	3.4217	4.5549	2.1748	5.9362	1.1030	6.3227	2.4938	2.4937	6.5181	6.5183		1.7881	1.7881	7.4256	6.0725	6.0724
H12	2.7486	3.6159	2.1722	4.8323	1.1024	4.9889	3.0846	2.5260	5.3412	5.6273	1.7881		1.7790	6.0725	4.8719	4.5353
H13	2.7487	3.6161	2.1722	4.8325	1.1024	4.9888	2.5260	3.0846	5.6272	5.3418	1.7881	1.7790		6.0724	4.5353	4.8715
H14	4.5549	3.4217	5.9362	2.1748	6.3227	1.1030	6.5181	6.5183	2.4938	2.4937	7.4256	6.0725	6.0724		1.7881	1.7881
H15	3.6159	2.7486	4.8323	2.1722	4.9889	1.1024	5.3412	5.6273	3.0846	2.5260	6.0725	4.8719	4.5353	1.7881		1.7790
H16	3.6161	2.7487	4.8325	2.1722	4.9888	1.1024	5.6272	5.3418	2.5260	3.0846	6.0724	4.5353	4.8715	1.7881	1.7790

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	178.705	C1	C3	C5	112.717
C1	C3	H7	109.792	C1	C3	H8	109.790
C2	C1	C3	178.705	C2	C4	C6	112.717
C2	C4	H9	109.792	C2	C4	H10	109.790
C3	C5	H11	110.940	C3	C5	H12	110.765
C3	C5	H13	110.765	C4	C6	H14	110.940
C4	C6	H15	110.765	C4	C6	H16	110.765
C5	C3	H7	109.507	C5	C3	H8	109.508
C6	C4	H9	109.507	C6	C4	H10	109.508
H7	C3	H8	105.257	H9	C4	H10	105.257
H11	C5	H12	108.339	H11	C5	H13	108.338
H12	C5	H13	107.578	H14	C6	H15	108.339
H14	C6	H16	108.338	H15	C6	H15	0.000

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

using model chemistry: LSDA/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	0.075
2	C	0.075
3	C	-0.486
4	C	-0.486
5	C	-0.529
6	C	-0.529
7	H	0.196
8	H	0.196
9	H	0.196
10	H	0.196
11	H	0.175
12	H	0.187
13	H	0.187
14	H	0.175
15	H	0.187
16	H	0.187

<r²>	268.708
(<r²>)^1/2	16.392

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

using model chemistry: LSDA/6-31G*

States and conformations

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