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	hartrees
Energy at 0K	-234.461609
Energy at 298.15K
HF Energy	-234.132437
Nuclear repulsion energy	207.529927

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3138	3010	0.00
2	A	3131	3004	8.87
3	A	3076	2951	0.00
4	A	3059	2935	29.64
5	A	3046	2923	25.19
6	A	2316	2222	0.01
7	A	1520	1458	1.36
8	A	1509	1448	0.00
9	A	1494	1434	4.29
10	A	1420	1362	3.77
11	A	1361	1306	0.00
12	A	1299	1246	0.00
13	A	1108	1063	0.00
14	A	1099	1054	1.41
15	A	999	958	0.13
16	A	793	761	0.00
17	A	695	667	0.12
18	A	425	408	6.73
19	A	393	377	0.00
20	A	228	218	0.00
21	A	88	84	1.77
22	A	15i	15i	0.00
23	B	3138	3010	53.65
24	B	3131	3004	58.65
25	B	3075	2950	15.49
26	B	3058	2934	28.14
27	B	3047	2923	29.37
28	B	1519	1457	2.90
29	B	1510	1448	13.07
30	B	1493	1432	1.12
31	B	1419	1362	0.04
32	B	1363	1308	34.71
33	B	1301	1249	0.00
34	B	1169	1122	0.00
35	B	1123	1078	0.94
36	B	1084	1040	3.62
37	B	933	895	0.44
38	B	794	761	2.61
39	B	555	532	0.40
40	B	285	274	4.10
41	B	215	206	0.11
42	B	155	149	4.71

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.604	-0.572
C2	-0.000	-0.604	-0.572
C3	0.000	2.065	-0.550
C4	-0.000	-2.065	-0.550
C5	-0.001	2.638	0.872
C6	0.001	-2.638	0.872
H7	0.874	2.432	-1.092
H8	-0.873	2.432	-1.093
H9	-0.874	-2.432	-1.092
H10	0.873	-2.432	-1.093
H11	-0.001	3.727	0.845
H12	-0.882	2.308	1.419
H13	0.879	2.308	1.420
H14	0.001	-3.727	0.845
H15	0.882	-2.308	1.419
H16	-0.879	-2.308	1.420

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
C1		1.2082	1.4613	2.6694	2.4943	3.5491	2.0916	2.0916	3.2018	3.2017	3.4290	2.7647	2.7648	4.5567	3.6359	3.6361
C2	1.2082		2.6694	1.4613	3.5491	2.4943	3.2018	3.2017	2.0916	2.0916	4.5567	3.6359	3.6361	3.4290	2.7647	2.7648
C3	1.4613	2.6694		4.1304	1.5328	4.9135	1.0916	1.0916	4.6132	4.6132	2.1692	2.1709	2.1709	5.9575	4.8760	4.8762
C4	2.6694	1.4613	4.1304		4.9135	1.5328	4.6132	4.6132	1.0916	1.0916	5.9575	4.8760	4.8762	2.1692	2.1709	2.1709
C5	2.4943	3.5491	1.5328	4.9135		5.2762	2.1596	2.1596	5.5066	5.5074	1.0891	1.0882	1.0882	6.3651	5.0537	5.0531
C6	3.5491	2.4943	4.9135	1.5328	5.2762		5.5066	5.5074	2.1596	2.1596	6.3651	5.0537	5.0531	1.0891	1.0882	1.0882
H7	2.0916	3.2018	1.0916	4.6132	2.1596	5.5066		1.7466	5.1684	4.8639	2.4883	3.0662	2.5152	6.5147	5.3635	5.6434
H8	2.0916	3.2017	1.0916	4.6132	2.1596	5.5074	1.7466		4.8639	5.1676	2.4883	2.5153	3.0662	6.5154	5.6440	5.3652
H9	3.2018	2.0916	4.6132	1.0916	5.5066	2.1596	5.1684	4.8639		1.7466	6.5147	5.3635	5.6434	2.4883	3.0662	2.5152
H10	3.2017	2.0916	4.6132	1.0916	5.5074	2.1596	4.8639	5.1676	1.7466		6.5154	5.6440	5.3652	2.4883	2.5153	3.0662
H11	3.4290	4.5567	2.1692	5.9575	1.0891	6.3651	2.4883	2.4883	6.5147	6.5154		1.7662	1.7662	7.4538	6.1258	6.1253
H12	2.7647	3.6359	2.1709	4.8760	1.0882	5.0537	3.0662	2.5153	5.3635	5.6440	1.7662		1.7606	6.1258	4.9409	4.6155
H13	2.7648	3.6361	2.1709	4.8762	1.0882	5.0531	2.5152	3.0662	5.6434	5.3652	1.7662	1.7606		6.1253	4.6155	4.9389
H14	4.5567	3.4290	5.9575	2.1692	6.3651	1.0891	6.5147	6.5154	2.4883	2.4883	7.4538	6.1258	6.1253		1.7662	1.7662
H15	3.6359	2.7647	4.8760	2.1709	5.0537	1.0882	5.3635	5.6440	3.0662	2.5153	6.1258	4.9409	4.6155	1.7662		1.7606
H16	3.6361	2.7648	4.8762	2.1709	5.0531	1.0882	5.6434	5.3652	2.5152	3.0662	6.1253	4.6155	4.9389	1.7662	1.7606

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	179.133	C1	C3	C5	112.816
C1	C3	H7	109.174	C1	C3	H8	109.173
C2	C1	C3	179.133	C2	C4	C6	112.816
C2	C4	H9	109.174	C2	C4	H10	109.173
C3	C5	H11	110.512	C3	C5	H12	110.699
C3	C5	H13	110.699	C4	C6	H14	110.512
C4	C6	H15	110.699	C4	C6	H16	110.699
C5	C3	H7	109.603	C5	C3	H8	109.604
C6	C4	H9	109.603	C6	C4	H10	109.604
H7	C3	H8	106.257	H9	C4	H10	106.257
H11	C5	H12	108.428	H11	C5	H13	108.427
H12	C5	H13	107.989	H14	C6	H15	108.428
H14	C6	H16	108.427	H15	C6	H15	0.000

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

using model chemistry: B2PLYP/cc-pVTZ

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	-0.024
2	C	-0.024
3	C	-0.224
4	C	-0.224
5	C	-0.311
6	C	-0.311
7	H	0.117
8	H	0.117
9	H	0.117
10	H	0.117
11	H	0.105
12	H	0.110
13	H	0.110
14	H	0.105
15	H	0.110
16	H	0.110

<r²>	272.152
(<r²>)^1/2	16.497

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

using model chemistry: B2PLYP/cc-pVTZ

States and conformations

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