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	hartrees
Energy at 0K	-234.516943
Energy at 298.15K
HF Energy	-234.516943
Nuclear repulsion energy	206.904541

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3152	3015	0.00
2	A	3144	3008	11.08
3	A	3072	2939	0.00
4	A	3066	2933	29.84
5	A	3039	2907	31.06
6	A	2370	2267	0.03
7	A	1531	1465	1.53
8	A	1519	1453	0.00
9	A	1503	1438	3.64
10	A	1429	1367	3.36
11	A	1366	1307	0.10
12	A	1297	1241	0.00
13	A	1105	1057	0.00
14	A	1101	1053	0.83
15	A	1007	963	0.03
16	A	791	756	0.00
17	A	704	673	0.09
18	A	426	407	5.87
19	A	392	375	0.00
20	A	230	220	0.00
21	A	90	86	1.42
22	A	13i	12i	0.00
23	B	3152	3016	54.32
24	B	3144	3008	56.20
25	B	3071	2938	24.72
26	B	3065	2932	32.41
27	B	3039	2907	32.48
28	B	1530	1464	2.72
29	B	1520	1454	12.87
30	B	1501	1436	1.94
31	B	1429	1367	0.09
32	B	1370	1310	44.96
33	B	1300	1244	0.31
34	B	1180	1129	0.14
35	B	1124	1075	0.57
36	B	1087	1040	7.01
37	B	938	898	0.93
38	B	794	759	5.51
39	B	554	530	0.87
40	B	291	278	3.74
41	B	213	204	0.21
42	B	159	152	3.91

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.606	-0.568
C2	-0.000	-0.606	-0.568
C3	0.000	2.068	-0.550
C4	-0.000	-2.068	-0.550
C5	-0.001	2.651	0.870
C6	0.001	-2.651	0.870
H7	0.877	2.439	-1.097
H8	-0.876	2.439	-1.099
H9	-0.877	-2.439	-1.097
H10	0.876	-2.439	-1.099
H11	-0.002	3.746	0.834
H12	-0.887	2.325	1.425
H13	0.884	2.325	1.426
H14	0.002	-3.746	0.834
H15	0.887	-2.325	1.425
H16	-0.884	-2.325	1.426

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
C1		1.2115	1.4619	2.6734	2.5007	3.5606	2.1003	2.1002	3.2128	3.2126	3.4396	2.7771	2.7776	4.5726	3.6531	3.6537
C2	1.2115		2.6734	1.4619	3.5606	2.5007	3.2128	3.2126	2.1003	2.1002	4.5726	3.6531	3.6537	3.4396	2.7771	2.7776
C3	1.4619	2.6734		4.1351	1.5348	4.9277	1.0991	1.0991	4.6241	4.6239	2.1755	2.1792	2.1793	5.9763	4.8963	4.8970
C4	2.6734	1.4619	4.1351		4.9277	1.5348	4.6241	4.6239	1.0991	1.0991	5.9763	4.8963	4.8970	2.1755	2.1792	2.1793
C5	2.5007	3.5606	1.5348	4.9277		5.3027	2.1650	2.1650	5.5275	5.5280	1.0957	1.0946	1.0946	6.3979	5.0848	5.0848
C6	3.5606	2.5007	4.9277	1.5348	5.3027		5.5275	5.5280	2.1650	2.1650	6.3979	5.0848	5.0848	1.0957	1.0946	1.0946
H7	2.1003	3.2128	1.0991	4.6241	2.1650	5.5275		1.7538	5.1846	4.8785	2.4922	3.0797	2.5257	6.5392	5.3903	5.6719
H8	2.1002	3.2126	1.0991	4.6239	2.1650	5.5280	1.7538		4.8785	5.1837	2.4920	2.5259	3.0797	6.5397	5.6718	5.3920
H9	3.2128	2.1003	4.6241	1.0991	5.5275	2.1650	5.1846	4.8785		1.7538	6.5392	5.3903	5.6719	2.4922	3.0797	2.5257
H10	3.2126	2.1002	4.6239	1.0991	5.5280	2.1650	4.8785	5.1837	1.7538		6.5397	5.6718	5.3920	2.4920	2.5259	3.0797
H11	3.4396	4.5726	2.1755	5.9763	1.0957	6.3979	2.4922	2.4920	6.5392	6.5397		1.7758	1.7758	7.4929	6.1640	6.1640
H12	2.7771	3.6531	2.1792	4.8963	1.0946	5.0848	3.0797	2.5259	5.3903	5.6718	1.7758		1.7703	6.1640	4.9759	4.6500
H13	2.7776	3.6537	2.1793	4.8970	1.0946	5.0848	2.5257	3.0797	5.6719	5.3920	1.7758	1.7703		6.1640	4.6500	4.9753
H14	4.5726	3.4396	5.9763	2.1755	6.3979	1.0957	6.5392	6.5397	2.4922	2.4920	7.4929	6.1640	6.1640		1.7758	1.7758
H15	3.6531	2.7771	4.8963	2.1792	5.0848	1.0946	5.3903	5.6718	3.0797	2.5259	6.1640	4.9759	4.6500	1.7758		1.7703
H16	3.6537	2.7776	4.8970	2.1793	5.0848	1.0946	5.6719	5.3920	2.5257	3.0797	6.1640	4.6500	4.9753	1.7758	1.7703

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	179.258	C1	C3	C5	113.098
C1	C3	H7	109.379	C1	C3	H8	109.367
C2	C1	C3	179.258	C2	C4	C6	113.098
C2	C4	H9	109.379	C2	C4	H10	109.367
C3	C5	H11	110.477	C3	C5	H12	110.833
C3	C5	H13	110.837	C4	C6	H14	110.477
C4	C6	H15	110.833	C4	C6	H16	110.837
C5	C3	H7	109.448	C5	C3	H8	109.448
C6	C4	H9	109.448	C6	C4	H10	109.448
H7	C3	H8	105.844	H9	C4	H10	105.844
H11	C5	H12	108.338	H11	C5	H13	108.336
H12	C5	H13	107.924	H14	C6	H15	108.338
H14	C6	H16	108.336	H15	C6	H15	0.000

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

using model chemistry: B3PW91/6-31G*

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	0.033
2	C	0.033
3	C	-0.442
4	C	-0.442
5	C	-0.503
6	C	-0.503
7	H	0.192
8	H	0.192
9	H	0.192
10	H	0.192
11	H	0.168
12	H	0.180
13	H	0.180
14	H	0.168
15	H	0.180
16	H	0.180

<r²>	273.155
(<r²>)^1/2	16.527

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

using model chemistry: B3PW91/6-31G*

States and conformations

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