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	hartrees
Energy at 0K	-234.536460
Energy at 298.15K
HF Energy	-234.536460
Nuclear repulsion energy	206.767877

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3145	3020	0.00
2	A	3138	3013	9.79
3	A	3074	2951	0.00
4	A	3056	2934	32.43
5	A	3038	2917	28.68
6	A	2353	2259	0.03
7	A	1505	1445	1.47
8	A	1494	1435	0.00
9	A	1478	1419	5.32
10	A	1408	1352	6.08
11	A	1346	1292	0.08
12	A	1280	1229	0.00
13	A	1091	1047	1.39
14	A	1091	1047	0.00
15	A	1001	961	0.16
16	A	783	752	0.00
17	A	700	672	0.14
18	A	424	407	8.27
19	A	387	372	0.00
20	A	225	216	0.00
21	A	89	85	2.31
22	A	19i	18i	0.00
23	B	3146	3020	50.97
24	B	3138	3012	56.94
25	B	3073	2950	16.02
26	B	3056	2934	36.72
27	B	3039	2917	33.88
28	B	1504	1444	5.73
29	B	1495	1436	17.28
30	B	1476	1417	0.90
31	B	1408	1352	0.42
32	B	1354	1300	34.80
33	B	1284	1233	0.11
34	B	1169	1122	0.37
35	B	1109	1065	0.95
36	B	1078	1035	5.21
37	B	932	894	1.04
38	B	786	755	3.82
39	B	551	529	1.10
40	B	286	274	5.09
41	B	213	205	0.08
42	B	156	150	6.20

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.607	-0.561
C2	-0.000	-0.607	-0.561
C3	0.000	2.069	-0.549
C4	-0.000	-2.069	-0.549
C5	-0.001	2.664	0.866
C6	0.001	-2.664	0.866
H7	0.877	2.433	-1.100
H8	-0.877	2.433	-1.101
H9	-0.877	-2.433	-1.100
H10	0.877	-2.433	-1.101
H11	-0.001	3.758	0.821
H12	-0.886	2.342	1.423
H13	0.883	2.343	1.424
H14	0.001	-3.758	0.821
H15	0.886	-2.342	1.423
H16	-0.883	-2.343	1.424

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
C1		1.2135	1.4623	2.6758	2.5037	3.5683	2.0964	2.0964	3.2094	3.2093	3.4406	2.7813	2.7814	4.5779	3.6634	3.6636
C2	1.2135		2.6758	1.4623	3.5683	2.5037	3.2094	3.2093	2.0964	2.0964	4.5779	3.6634	3.6636	3.4406	2.7813	2.7814
C3	1.4623	2.6758		4.1380	1.5349	4.9396	1.0980	1.0980	4.6197	4.6197	2.1742	2.1791	2.1791	5.9853	4.9127	4.9129
C4	2.6758	1.4623	4.1380		4.9396	1.5349	4.6197	4.6197	1.0980	1.0980	5.9853	4.9127	4.9129	2.1742	2.1791	2.1791
C5	2.5037	3.5683	1.5349	4.9396		5.3272	2.1654	2.1654	5.5325	5.5331	1.0949	1.0939	1.0939	6.4213	5.1144	5.1139
C6	3.5683	2.5037	4.9396	1.5349	5.3272		5.5325	5.5331	2.1654	2.1654	6.4213	5.1144	5.1139	1.0949	1.0939	1.0939
H7	2.0964	3.2094	1.0980	4.6197	2.1654	5.5325		1.7539	5.1729	4.8662	2.4927	3.0793	2.5256	6.5406	5.4009	5.6813
H8	2.0964	3.2093	1.0980	4.6197	2.1654	5.5331	1.7539		4.8662	5.1723	2.4927	2.5257	3.0793	6.5411	5.6818	5.4022
H9	3.2094	2.0964	4.6197	1.0980	5.5325	2.1654	5.1729	4.8662		1.7539	6.5406	5.4009	5.6813	2.4927	3.0793	2.5256
H10	3.2093	2.0964	4.6197	1.0980	5.5331	2.1654	4.8662	5.1723	1.7539		6.5411	5.6818	5.4022	2.4927	2.5257	3.0793
H11	3.4406	4.5779	2.1742	5.9853	1.0949	6.4213	2.4927	2.4927	6.5406	6.5411		1.7744	1.7744	7.5151	6.1935	6.1931
H12	2.7813	3.6634	2.1791	4.9127	1.0939	5.1144	3.0793	2.5257	5.4009	5.6818	1.7744		1.7694	6.1935	5.0088	4.6850
H13	2.7814	3.6636	2.1791	4.9129	1.0939	5.1139	2.5256	3.0793	5.6813	5.4022	1.7744	1.7694		6.1931	4.6850	5.0072
H14	4.5779	3.4406	5.9853	2.1742	6.4213	1.0949	6.5406	6.5411	2.4927	2.4927	7.5151	6.1935	6.1931		1.7744	1.7744
H15	3.6634	2.7813	4.9127	2.1791	5.1144	1.0939	5.4009	5.6818	3.0793	2.5257	6.1935	5.0088	4.6850	1.7744		1.7694
H16	3.6636	2.7814	4.9129	2.1791	5.1139	1.0939	5.6813	5.4022	2.5256	3.0793	6.1931	4.6850	5.0072	1.7744	1.7694

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	179.512	C1	C3	C5	113.280
C1	C3	H7	109.104	C1	C3	H8	109.103
C2	C1	C3	179.512	C2	C4	C6	113.280
C2	C4	H9	109.104	C2	C4	H10	109.103
C3	C5	H11	110.414	C3	C5	H12	110.866
C3	C5	H13	110.868	C4	C6	H14	110.414
C4	C6	H15	110.866	C4	C6	H16	110.868
C5	C3	H7	109.544	C5	C3	H8	109.544
C6	C4	H9	109.544	C6	C4	H10	109.544
H7	C3	H8	106.006	H9	C4	H10	106.006
H11	C5	H12	108.326	H11	C5	H13	108.326
H12	C5	H13	107.944	H14	C6	H15	108.326
H14	C6	H16	108.326	H15	C6	H15	0.000

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

using model chemistry: B3PW91/6-31+G**

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	0.258
2	C	0.258
3	C	-0.574
4	C	-0.574
5	C	-0.556
6	C	-0.556
7	H	0.183
8	H	0.183
9	H	0.183
10	H	0.183
11	H	0.162
12	H	0.172
13	H	0.172
14	H	0.162
15	H	0.172
16	H	0.172

<r²>	274.647
(<r²>)^1/2	16.572

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

using model chemistry: B3PW91/6-31+G**

States and conformations

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