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	hartrees
Energy at 0K	-233.332739
Energy at 298.15K
HF Energy	-233.332739
Nuclear repulsion energy	206.534778

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3137	3027	0.00
2	A	3125	3016	10.93
3	A	3067	2959	0.00
4	A	3059	2952	22.62
5	A	3039	2932	24.55
6	A	2377	2293	0.13
7	A	1570	1515	1.49
8	A	1562	1507	0.00
9	A	1541	1487	5.99
10	A	1458	1407	7.57
11	A	1378	1329	0.58
12	A	1335	1288	0.00
13	A	1140	1100	0.00
14	A	1116	1077	0.32
15	A	972	938	0.39
16	A	810	781	0.00
17	A	689	665	0.19
18	A	439	423	0.23
19	A	438	423	5.86
20	A	231	223	0.00
21	A	89	86	1.78
22	A	19i	18i	0.00
23	B	3137	3027	50.86
24	B	3125	3015	50.82
25	B	3066	2959	17.36
26	B	3059	2951	29.60
27	B	3039	2932	20.70
28	B	1569	1514	5.21
29	B	1563	1508	14.15
30	B	1540	1486	0.52
31	B	1458	1407	0.05
32	B	1369	1321	29.84
33	B	1338	1291	0.66
34	B	1168	1127	9.32
35	B	1152	1111	1.10
36	B	1079	1041	4.88
37	B	917	885	0.37
38	B	811	783	8.07
39	B	595	574	1.33
40	B	288	278	4.18
41	B	229	221	0.30
42	B	158	153	4.57

Atom	x (Å)	y (Å)	z (Å)
C1	-0.000	0.604	-0.585
C2	0.000	-0.604	-0.585
C3	0.000	2.072	-0.560
C4	-0.000	-2.072	-0.560
C5	-0.002	2.631	0.889
C6	0.002	-2.631	0.889
H7	0.884	2.448	-1.093
H8	-0.883	2.448	-1.095
H9	-0.884	-2.448	-1.093
H10	0.883	-2.448	-1.095
H11	-0.002	3.727	0.873
H12	-0.890	2.286	1.425
H13	0.886	2.287	1.427
H14	0.002	-3.727	0.873
H15	0.890	-2.286	1.425
H16	-0.886	-2.287	1.427

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
C1		1.2088	1.4678	2.6765	2.5057	3.5553	2.1068	2.1068	3.2181	3.2182	3.4457	2.7678	2.7679	4.5697	3.6315	3.6316
C2	1.2088		2.6765	1.4678	3.5553	2.5057	3.2181	3.2182	2.1068	2.1068	4.5697	3.6315	3.6316	3.4457	2.7678	2.7679
C3	1.4678	2.6765		4.1440	1.5529	4.9214	1.0985	1.0985	4.6363	4.6363	2.1889	2.1863	2.1863	5.9732	4.8713	4.8714
C4	2.6765	1.4678	4.1440		4.9214	1.5529	4.6363	4.6363	1.0985	1.0985	5.9732	4.8713	4.8714	2.1889	2.1863	2.1863
C5	2.5057	3.5553	1.5529	4.9214		5.2628	2.1783	2.1783	5.5231	5.5242	1.0954	1.0939	1.0939	6.3581	5.0268	5.0257
C6	3.5553	2.5057	4.9214	1.5529	5.2628		5.5231	5.5242	2.1783	2.1783	6.3581	5.0268	5.0257	1.0954	1.0939	1.0939
H7	2.1068	3.2181	1.0985	4.6363	2.1783	5.5231		1.7666	5.2051	4.8958	2.5069	3.0848	2.5255	6.5398	5.3624	5.6479
H8	2.1068	3.2182	1.0985	4.6363	2.1783	5.5242	1.7666		4.8958	5.2045	2.5068	2.5255	3.0848	6.5407	5.6489	5.3644
H9	3.2181	2.1068	4.6363	1.0985	5.5231	2.1783	5.2051	4.8958		1.7666	6.5398	5.3624	5.6479	2.5069	3.0848	2.5255
H10	3.2182	2.1068	4.6363	1.0985	5.5242	2.1783	4.8958	5.2045	1.7666		6.5407	5.6489	5.3644	2.5068	2.5255	3.0848
H11	3.4457	4.5697	2.1889	5.9732	1.0954	6.3581	2.5069	2.5068	6.5398	6.5407		1.7802	1.7802	7.4534	6.1040	6.1031
H12	2.7678	3.6315	2.1863	4.8713	1.0939	5.0268	3.0848	2.5255	5.3624	5.6489	1.7802		1.7762	6.1040	4.9073	4.5730
H13	2.7679	3.6316	2.1863	4.8714	1.0939	5.0257	2.5255	3.0848	5.6479	5.3644	1.7802	1.7762		6.1031	4.5730	4.9043
H14	4.5697	3.4457	5.9732	2.1889	6.3581	1.0954	6.5398	6.5407	2.5069	2.5068	7.4534	6.1040	6.1031		1.7802	1.7802
H15	3.6315	2.7678	4.8713	2.1863	5.0268	1.0939	5.3624	5.6489	3.0848	2.5255	6.1040	4.9073	4.5730	1.7802		1.7762
H16	3.6316	2.7679	4.8714	2.1863	5.0257	1.0939	5.6479	5.3644	2.5255	3.0848	6.1031	4.5730	4.9043	1.7802	1.7762

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	179.048	C1	C3	C5	112.065
C1	C3	H7	109.515	C1	C3	H8	109.516
C2	C1	C3	179.048	C2	C4	C6	112.065
C2	C4	H9	109.515	C2	C4	H10	109.516
C3	C5	H11	110.290	C3	C5	H12	110.175
C3	C5	H13	110.176	C4	C6	H14	110.290
C4	C6	H15	110.175	C4	C6	H16	110.176
C5	C3	H7	109.285	C5	C3	H8	109.285
C6	C4	H9	109.285	C6	C4	H10	109.285
H7	C3	H8	107.044	H9	C4	H10	107.044
H11	C5	H12	108.804	H11	C5	H13	108.803
H12	C5	H13	108.549	H14	C6	H15	108.804
H14	C6	H16	108.803	H15	C6	H15	0.000

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

using model chemistry: B3LYP/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	0.009
2	C	0.009
3	C	-0.507
4	C	-0.507
5	C	-0.534
6	C	-0.534
7	H	0.223
8	H	0.223
9	H	0.223
10	H	0.223
11	H	0.187
12	H	0.200
13	H	0.200
14	H	0.187
15	H	0.200
16	H	0.200

	x	y	z
x	6.346	-0.001	0.000
y	-0.001	12.838	0.000
z	0.000	0.000	6.850

<r²>	272.522
(<r²>)^1/2	16.508

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

using model chemistry: B3LYP/3-21G

States and conformations

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