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	hartrees
Energy at 0K	-233.053035
Energy at 298.15K	-233.062356
HF Energy	-233.053035
Nuclear repulsion energy	206.359079

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3165	3049	28.13
2	A	3154	3039	2.39
3	A	3097	2983	8.38
4	A	3077	2964	6.07
5	A	3061	2949	5.83
6	A	2397	2309	0.03
7	A	1565	1508	0.42
8	A	1559	1502	12.97
9	A	1534	1477	2.47
10	A	1458	1404	3.96
11	A	1376	1325	0.61
12	A	1340	1291	0.59
13	A	1149	1107	1.13
14	A	1117	1076	0.02
15	A	1000	964	0.12
16	A	811	781	7.69
17	A	710	684	0.03
18	A	546	526	0.25
19	A	320	308	5.40
20	A	221	213	0.18
21	A	132	128	3.44
22	A	12	11	0.03
23	B	3165	3049	11.38
24	B	3154	3039	48.03
25	B	3097	2983	3.16
26	B	3077	2964	42.26
27	B	3061	2949	28.10
28	B	1566	1508	9.26
29	B	1559	1501	4.80
30	B	1533	1476	8.34
31	B	1458	1404	9.09
32	B	1376	1326	25.21
33	B	1338	1289	0.33
34	B	1189	1146	6.62
35	B	1143	1101	0.54
36	B	1099	1059	8.90
37	B	939	905	1.38
38	B	810	780	3.05
39	B	555	534	3.71
40	B	393	378	4.35
41	B	232	224	0.03
42	B	117	113	3.21

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.604	-0.299
C2	0.000	-0.604	-0.299
C3	0.000	2.066	-0.299
C4	0.000	-2.066	-0.299
C5	1.211	2.642	0.466
C6	-1.211	-2.642	0.466
H7	0.014	2.431	-1.335
H8	-0.930	2.431	0.160
H9	-0.014	-2.431	-1.335
H10	0.930	-2.431	0.160
H11	1.188	3.737	0.451
H12	1.195	2.303	1.506
H13	2.144	2.303	0.005
H14	-1.188	-3.737	0.451
H15	-1.195	-2.303	1.506
H16	-2.144	-2.303	0.005

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
C1		1.2088	1.4620	2.6708	2.4905	3.5482	2.1004	2.1004	3.2078	3.2078	3.4332	2.7519	2.7519	4.5631	3.6251	3.6251
C2	1.2088		2.6708	1.4620	3.5482	2.4905	3.2078	3.2078	2.1004	2.1004	4.5631	3.6251	3.6251	3.4332	2.7519	2.7519
C3	1.4620	2.6708		4.1327	1.5435	4.9213	1.0989	1.0989	4.6155	4.6155	2.1827	2.1778	2.1778	5.9711	4.8765	4.8765
C4	2.6708	1.4620	4.1327		4.9213	1.5435	4.6155	4.6155	1.0989	1.0989	5.9711	4.8765	4.8765	2.1827	2.1778	2.1778
C5	2.4905	3.5482	1.5435	4.9213		5.8125	2.1727	2.1727	5.5211	5.0903	1.0956	1.0942	1.0942	6.8152	5.5970	5.9934
C6	3.5482	2.4905	4.9213	1.5435	5.8125		5.5211	5.0903	2.1727	2.1727	6.8152	5.5970	5.9934	1.0956	1.0942	1.0942
H7	2.1004	3.2078	1.0989	4.6155	2.1727	5.5211		1.7677	4.8626	5.1688	2.5047	3.0798	2.5191	6.5334	5.6526	5.3727
H8	2.1004	3.2078	1.0989	4.6155	2.1727	5.0903	1.7677		5.1688	5.2060	2.5046	2.5191	3.0798	6.1808	4.9295	4.8901
H9	3.2078	2.1004	4.6155	1.0989	5.5211	2.1727	4.8626	5.1688		1.7677	6.5334	5.6526	5.3727	2.5047	3.0798	2.5191
H10	3.2078	2.1004	4.6155	1.0989	5.0903	2.1727	5.1688	5.2060	1.7677		6.1808	4.9295	4.8901	2.5046	2.5191	3.0798
H11	3.4332	4.5631	2.1827	5.9711	1.0956	6.8152	2.5047	2.5046	6.5334	6.1808		1.7803	1.7803	7.8427	6.5786	6.9125
H12	2.7519	3.6251	2.1778	4.8765	1.0942	5.5970	3.0798	2.5191	5.6526	4.9295	1.7803		1.7761	6.5786	5.1898	5.8841
H13	2.7519	3.6251	2.1778	4.8765	1.0942	5.9934	2.5191	3.0798	5.3727	4.8901	1.7803	1.7761		6.9125	5.8841	6.2928
H14	4.5631	3.4332	5.9711	2.1827	6.8152	1.0956	6.5334	6.1808	2.5047	2.5046	7.8427	6.5786	6.9125		1.7803	1.7803
H15	3.6251	2.7519	4.8765	2.1778	5.5970	1.0942	5.6526	4.9295	3.0798	2.5191	6.5786	5.1898	5.8841	1.7803		1.7761
H16	3.6251	2.7519	4.8765	2.1778	5.9934	1.0942	5.3727	4.8901	2.5191	3.0798	6.9125	5.8841	6.2928	1.7803	1.7761

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	180.000	C1	C3	C5	111.896
C1	C3	H7	109.396	C1	C3	H8	109.396
C2	C1	C3	180.000	C2	C4	C6	111.896
C2	C4	H9	109.396	C2	C4	H10	109.396
C3	C5	H11	110.449	C3	C5	H12	110.141
C3	C5	H13	110.141	C4	C6	H14	110.449
C4	C6	H15	110.141	C4	C6	H16	110.141
C5	C3	H7	109.471	C5	C3	H8	109.471
C6	C4	H9	109.471	C6	C4	H10	109.471
H7	C3	H8	107.093	H9	C4	H10	107.093
H11	C5	H12	108.781	H11	C5	H13	108.781
H12	C5	H13	108.501	H14	C6	H15	108.781
H14	C6	H16	108.781	H15	C6	H15	0.000

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

using model chemistry: HSEh1PBE/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	0.001
2	C	0.001
3	C	-0.561
4	C	-0.561
5	C	-0.605
6	C	-0.605
7	H	0.251
8	H	0.251
9	H	0.251
10	H	0.251
11	H	0.212
12	H	0.225
13	H	0.225
14	H	0.212
15	H	0.225
16	H	0.225

<r²>	282.321
(<r²>)^1/2	16.802

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

using model chemistry: HSEh1PBE/3-21G

States and conformations

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