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	hartrees
Energy at 0K	-233.332749
Energy at 298.15K	-233.341987
HF Energy	-233.332749
Nuclear repulsion energy	206.531843

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3136	3026	0.00
2	A	3125	3015	10.91
3	A	3066	2959	0.00
4	A	3059	2952	22.62
5	A	3039	2932	24.57
6	A	2377	2293	0.13
7	A	1570	1515	1.48
8	A	1562	1507	0.00
9	A	1541	1487	6.00
10	A	1460	1408	7.57
11	A	1380	1331	0.58
12	A	1336	1289	0.00
13	A	1141	1101	0.00
14	A	1117	1078	0.32
15	A	972	938	0.39
16	A	810	782	0.00
17	A	690	665	0.19
18	A	439	423	0.07
19	A	438	422	6.00
20	A	231	223	0.00
21	A	90	87	1.78
22	A	7	6	0.00
23	B	3137	3027	50.86
24	B	3124	3015	50.84
25	B	3066	2958	17.32
26	B	3058	2951	29.57
27	B	3039	2932	20.69
28	B	1569	1514	5.18
29	B	1563	1508	14.14
30	B	1540	1486	0.51
31	B	1459	1408	0.05
32	B	1371	1323	29.74
33	B	1339	1292	0.66
34	B	1168	1127	9.49
35	B	1152	1112	1.10
36	B	1079	1041	4.86
37	B	918	886	0.37
38	B	812	783	8.07
39	B	595	574	1.33
40	B	288	278	4.21
41	B	230	222	0.29
42	B	158	152	4.55

Atom	x (Å)	y (Å)	z (Å)
C1	-0.000	0.604	-0.584
C2	0.000	-0.604	-0.584
C3	0.000	2.072	-0.560
C4	-0.000	-2.072	-0.560
C5	-0.001	2.632	0.888
C6	0.001	-2.632	0.888
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	-0.001	3.727	0.872
H12	-0.890	2.287	1.425
H13	0.886	2.287	1.427
H14	0.001	-3.727	0.872
H15	0.890	-2.287	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	1.4679	2.6765	2.5057	3.5554	2.1067	2.1068	3.2180	3.2181	3.4457	2.7679	2.7680	4.5698	3.6319	3.6319
C2	1.2088		2.6765	1.4679	3.5554	2.5057	3.2180	3.2181	2.1067	2.1068	4.5698	3.6319	3.6319	3.4457	2.7679	2.7680
C3	1.4679	2.6765		4.1441	1.5528	4.9217	1.0985	1.0985	4.6362	4.6363	2.1888	2.1863	2.1863	5.9734	4.8718	4.8719
C4	2.6765	1.4679	4.1441		4.9217	1.5528	4.6362	4.6363	1.0985	1.0985	5.9734	4.8718	4.8719	2.1888	2.1863	2.1863
C5	2.5057	3.5554	1.5528	4.9217		5.2634	2.1783	2.1783	5.5234	5.5242	1.0954	1.0939	1.0939	6.3588	5.0275	5.0267
C6	3.5554	2.5057	4.9217	1.5528	5.2634		5.5234	5.5242	2.1783	2.1783	6.3588	5.0275	5.0267	1.0954	1.0939	1.0939
H7	2.1067	3.2180	1.0985	4.6362	2.1783	5.5234		1.7666	5.2048	4.8956	2.5069	3.0848	2.5255	6.5400	5.3630	5.6484
H8	2.1068	3.2181	1.0985	4.6363	2.1783	5.5242	1.7666		4.8956	5.2043	2.5069	2.5255	3.0848	6.5407	5.6492	5.3646
H9	3.2180	2.1067	4.6362	1.0985	5.5234	2.1783	5.2048	4.8956		1.7666	6.5400	5.3630	5.6484	2.5069	3.0848	2.5255
H10	3.2181	2.1068	4.6363	1.0985	5.5242	2.1783	4.8956	5.2043	1.7666		6.5407	5.6492	5.3646	2.5069	2.5255	3.0848
H11	3.4457	4.5698	2.1888	5.9734	1.0954	6.3588	2.5069	2.5069	6.5400	6.5407		1.7802	1.7802	7.4541	6.1048	6.1041
H12	2.7679	3.6319	2.1863	4.8718	1.0939	5.0275	3.0848	2.5255	5.3630	5.6492	1.7802		1.7762	6.1048	4.9080	4.5740
H13	2.7680	3.6319	2.1863	4.8719	1.0939	5.0267	2.5255	3.0848	5.6484	5.3646	1.7802	1.7762		6.1041	4.5740	4.9057
H14	4.5698	3.4457	5.9734	2.1888	6.3588	1.0954	6.5400	6.5407	2.5069	2.5069	7.4541	6.1048	6.1041		1.7802	1.7802
H15	3.6319	2.7679	4.8718	2.1863	5.0275	1.0939	5.3630	5.6492	3.0848	2.5255	6.1048	4.9080	4.5740	1.7802		1.7762
H16	3.6319	2.7680	4.8719	2.1863	5.0267	1.0939	5.6484	5.3646	2.5255	3.0848	6.1041	4.5740	4.9057	1.7802	1.7762

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	179.056	C1	C3	C5	112.070
C1	C3	H7	109.509	C1	C3	H8	109.511
C2	C1	C3	179.056	C2	C4	C6	112.070
C2	C4	H9	109.509	C2	C4	H10	109.511
C3	C5	H11	110.290	C3	C5	H12	110.178
C3	C5	H13	110.179	C4	C6	H14	110.290
C4	C6	H15	110.178	C4	C6	H16	110.179
C5	C3	H7	109.287	C5	C3	H8	109.288
C6	C4	H9	109.287	C6	C4	H10	109.288
H7	C3	H8	107.045	H9	C4	H10	107.045
H11	C5	H12	108.798	H11	C5	H13	108.798
H12	C5	H13	108.553	H14	C6	H15	108.798
H14	C6	H16	108.798	H15	C6	H15	0.000

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

using model chemistry: B3LYPultrafine/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

<r²>	272.548
(<r²>)^1/2	16.509

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

using model chemistry: B3LYPultrafine/3-21G

States and conformations

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