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	hartrees
Energy at 0K	-234.278553
Energy at 298.15K
HF Energy	-234.278553
Nuclear repulsion energy	205.946580

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3082	3039	0.00
2	A	3075	3033	9.52
3	A	2993	2952	29.80
4	A	2990	2949	0.00
5	A	2958	2917	28.66
6	A	2297	2266	0.02
7	A	1472	1452	1.02
8	A	1458	1438	0.00
9	A	1438	1418	3.26
10	A	1368	1349	2.37
11	A	1306	1288	0.01
12	A	1244	1227	0.00
13	A	1060	1046	0.83
14	A	1055	1041	0.00
15	A	976	963	0.04
16	A	761	750	0.00
17	A	687	678	0.06
18	A	416	410	5.55
19	A	361	356	0.00
20	A	220	217	0.00
21	A	85	84	1.36
22	A	16i	16i	0.00
23	B	3082	3040	47.10
24	B	3075	3033	50.10
25	B	2992	2951	30.75
26	B	2990	2949	24.07
27	B	2958	2917	37.63
28	B	1472	1451	2.23
29	B	1459	1439	11.53
30	B	1436	1417	1.77
31	B	1367	1348	0.03
32	B	1313	1295	46.63
33	B	1249	1231	0.41
34	B	1149	1134	2.38
35	B	1077	1063	0.54
36	B	1046	1032	6.27
37	B	911	898	1.49
38	B	765	755	5.92
39	B	523	515	1.13
40	B	284	280	3.78
41	B	199	197	0.18
42	B	153	151	3.68

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.611	-0.573
C2	-0.000	-0.611	-0.573
C3	0.000	2.075	-0.551
C4	-0.000	-2.075	-0.551
C5	-0.001	2.661	0.875
C6	0.001	-2.661	0.875
H7	0.882	2.452	-1.103
H8	-0.881	2.452	-1.104
H9	-0.882	-2.452	-1.103
H10	0.881	-2.452	-1.104
H11	-0.001	3.763	0.840
H12	-0.891	2.332	1.433
H13	0.889	2.332	1.434
H14	0.001	-3.763	0.840
H15	0.891	-2.332	1.433
H16	-0.889	-2.332	1.434

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
C1		1.2225	1.4635	2.6859	2.5099	3.5787	2.1085	2.1085	3.2312	3.2311	3.4540	2.7889	2.7890	4.5968	3.6714	3.6715
C2	1.2225		2.6859	1.4635	3.5787	2.5099	3.2312	3.2311	2.1085	2.1085	4.5968	3.6714	3.6715	3.4540	2.7889	2.7890
C3	1.4635	2.6859		4.1492	1.5421	4.9461	1.1066	1.1067	4.6443	4.6443	2.1878	2.1900	2.1901	6.0010	4.9140	4.9141
C4	2.6859	1.4635	4.1492		4.9461	1.5421	4.6443	4.6443	1.1066	1.1067	6.0010	4.9140	4.9141	2.1878	2.1900	2.1901
C5	2.5099	3.5787	1.5421	4.9461		5.3229	2.1762	2.1762	5.5528	5.5532	1.1019	1.1010	1.1010	6.4244	5.1029	5.1025
C6	3.5787	2.5099	4.9461	1.5421	5.3229		5.5528	5.5532	2.1762	2.1762	6.4244	5.1029	5.1025	1.1019	1.1010	1.1010
H7	2.1085	3.2312	1.1066	4.6443	2.1762	5.5528		1.7633	5.2110	4.9033	2.5051	3.0966	2.5398	6.5707	5.4142	5.6969
H8	2.1085	3.2311	1.1067	4.6443	2.1762	5.5532	1.7633		4.9033	5.2105	2.5051	2.5398	3.0966	6.5711	5.6973	5.4152
H9	3.2312	2.1085	4.6443	1.1066	5.5528	2.1762	5.2110	4.9033		1.7633	6.5707	5.4142	5.6969	2.5051	3.0966	2.5398
H10	3.2311	2.1085	4.6443	1.1067	5.5532	2.1762	4.9033	5.2105	1.7633		6.5711	5.6973	5.4152	2.5051	2.5398	3.0966
H11	3.4540	4.5968	2.1878	6.0010	1.1019	6.4244	2.5051	2.5051	6.5707	6.5711		1.7863	1.7863	7.5257	6.1881	6.1877
H12	2.7889	3.6714	2.1900	4.9140	1.1010	5.1029	3.0966	2.5398	5.4142	5.6973	1.7863		1.7797	6.1881	4.9926	4.6639
H13	2.7890	3.6715	2.1901	4.9141	1.1010	5.1025	2.5398	3.0966	5.6969	5.4152	1.7863	1.7797		6.1877	4.6639	4.9912
H14	4.5968	3.4540	6.0010	2.1878	6.4244	1.1019	6.5707	6.5711	2.5051	2.5051	7.5257	6.1881	6.1877		1.7863	1.7863
H15	3.6714	2.7889	4.9140	2.1900	5.1029	1.1010	5.4142	5.6973	3.0966	2.5398	6.1881	4.9926	4.6639	1.7863		1.7797
H16	3.6715	2.7890	4.9141	2.1901	5.1025	1.1010	5.6969	5.4152	2.5398	3.0966	6.1877	4.6639	4.9912	1.7863	1.7797

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	179.144	C1	C3	C5	113.225
C1	C3	H7	109.467	C1	C3	H8	109.464
C2	C1	C3	179.144	C2	C4	C6	113.225
C2	C4	H9	109.467	C2	C4	H10	109.464
C3	C5	H11	110.574	C3	C5	H12	110.802
C3	C5	H13	110.803	C4	C6	H14	110.574
C4	C6	H15	110.802	C4	C6	H16	110.803
C5	C3	H7	109.389	C5	C3	H8	109.389
C6	C4	H9	109.389	C6	C4	H10	109.389
H7	C3	H8	105.625	H9	C4	H10	105.625
H11	C5	H12	108.363	H11	C5	H13	108.362
H12	C5	H13	107.837	H14	C6	H15	108.363
H14	C6	H16	108.362	H15	C6	H15	0.000

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

using model chemistry: PBEPBE/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	0.035
2	C	0.035
3	C	-0.347
4	C	-0.347
5	C	-0.359
6	C	-0.359
7	H	0.143
8	H	0.143
9	H	0.143
10	H	0.143
11	H	0.119
12	H	0.133
13	H	0.133
14	H	0.119
15	H	0.133
16	H	0.133

<r²>	275.365
(<r²>)^1/2	16.594

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

using model chemistry: PBEPBE/6-31G**

States and conformations

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