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	hartrees
Energy at 0K	-234.284763
Energy at 298.15K
HF Energy	-234.284763
Nuclear repulsion energy	206.385821

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3073	3041	0.00
2	A	3067	3035	7.82
3	A	2985	2954	28.85
4	A	2981	2951	0.00
5	A	2951	2920	26.01
6	A	2298	2274	0.02
7	A	1457	1442	0.90
8	A	1443	1428	0.00
9	A	1423	1408	3.34
10	A	1352	1338	1.86
11	A	1296	1283	0.03
12	A	1238	1225	0.00
13	A	1054	1043	1.04
14	A	1049	1038	0.00
15	A	974	964	0.02
16	A	756	748	0.00
17	A	684	677	0.02
18	A	414	410	5.34
19	A	366	363	0.00
20	A	217	215	0.00
21	A	85	84	1.37
22	A	17i	17i	0.00
23	B	3073	3041	42.11
24	B	3066	3035	47.54
25	B	2984	2954	28.63
26	B	2981	2950	20.08
27	B	2951	2920	36.77
28	B	1456	1441	1.60
29	B	1443	1428	10.32
30	B	1421	1407	1.87
31	B	1351	1337	0.73
32	B	1303	1290	42.27
33	B	1242	1229	0.15
34	B	1147	1135	3.63
35	B	1072	1061	0.77
36	B	1041	1030	4.46
37	B	908	899	1.36
38	B	760	752	4.50
39	B	525	520	0.75
40	B	278	276	3.85
41	B	201	199	0.19
42	B	152	150	3.56

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.609	-0.577
C2	-0.000	-0.609	-0.577
C3	0.000	2.068	-0.552
C4	-0.000	-2.068	-0.552
C5	-0.001	2.647	0.877
C6	0.001	-2.647	0.877
H7	0.882	2.448	-1.101
H8	-0.881	2.448	-1.103
H9	-0.882	-2.448	-1.101
H10	0.881	-2.448	-1.103
H11	-0.001	3.748	0.849
H12	-0.891	2.314	1.433
H13	0.888	2.314	1.434
H14	0.001	-3.748	0.849
H15	0.891	-2.314	1.433
H16	-0.888	-2.314	1.434

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
C1		1.2174	1.4595	2.6768	2.5043	3.5661	2.1060	2.1059	3.2243	3.2242	3.4485	2.7823	2.7824	4.5847	3.6571	3.6573
C2	1.2174		2.6768	1.4595	3.5661	2.5043	3.2243	3.2242	2.1060	2.1059	4.5847	3.6571	3.6573	3.4485	2.7823	2.7824
C3	1.4595	2.6768		4.1360	1.5419	4.9270	1.1063	1.1063	4.6341	4.6340	2.1876	2.1891	2.1891	5.9827	4.8919	4.8920
C4	2.6768	1.4595	4.1360		4.9270	1.5419	4.6341	4.6340	1.1063	1.1063	5.9827	4.8919	4.8920	2.1876	2.1891	2.1891
C5	2.5043	3.5661	1.5419	4.9270		5.2944	2.1758	2.1758	5.5365	5.5371	1.1017	1.1008	1.1008	6.3958	5.0709	5.0703
C6	3.5661	2.5043	4.9270	1.5419	5.2944		5.5365	5.5371	2.1758	2.1758	6.3958	5.0709	5.0703	1.1017	1.1008	1.1008
H7	2.1060	3.2243	1.1063	4.6341	2.1758	5.5365		1.7623	5.2040	4.8961	2.5047	3.0955	2.5390	6.5556	5.3941	5.6776
H8	2.1059	3.2242	1.1063	4.6340	2.1758	5.5371	1.7623		4.8961	5.2033	2.5047	2.5390	3.0955	6.5562	5.6781	5.3954
H9	3.2243	2.1060	4.6341	1.1063	5.5365	2.1758	5.2040	4.8961		1.7623	6.5556	5.3941	5.6776	2.5047	3.0955	2.5390
H10	3.2242	2.1059	4.6340	1.1063	5.5371	2.1758	4.8961	5.2033	1.7623		6.5562	5.6781	5.3954	2.5047	2.5390	3.0955
H11	3.4485	4.5847	2.1876	5.9827	1.1017	6.3958	2.5047	2.5047	6.5556	6.5562		1.7865	1.7865	7.4970	6.1552	6.1547
H12	2.7823	3.6571	2.1891	4.8919	1.1008	5.0709	3.0955	2.5390	5.3941	5.6781	1.7865		1.7792	6.1552	4.9585	4.6274
H13	2.7824	3.6573	2.1891	4.8920	1.1008	5.0703	2.5390	3.0955	5.6776	5.3954	1.7865	1.7792		6.1547	4.6274	4.9568
H14	4.5847	3.4485	5.9827	2.1876	6.3958	1.1017	6.5556	6.5562	2.5047	2.5047	7.4970	6.1552	6.1547		1.7865	1.7865
H15	3.6571	2.7823	4.8919	2.1891	5.0709	1.1008	5.3941	5.6781	3.0955	2.5390	6.1552	4.9585	4.6274	1.7865		1.7792
H16	3.6573	2.7824	4.8920	2.1891	5.0703	1.1008	5.6776	5.3954	2.5390	3.0955	6.1547	4.6274	4.9568	1.7865	1.7792

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	178.989	C1	C3	C5	113.075
C1	C3	H7	109.558	C1	C3	H8	109.555
C2	C1	C3	178.989	C2	C4	C6	113.075
C2	C4	H9	109.558	C2	C4	H10	109.555
C3	C5	H11	110.585	C3	C5	H12	110.752
C3	C5	H13	110.753	C4	C6	H14	110.585
C4	C6	H15	110.752	C4	C6	H16	110.753
C5	C3	H7	109.393	C5	C3	H8	109.392
C6	C4	H9	109.393	C6	C4	H10	109.392
H7	C3	H8	105.596	H9	C4	H10	105.596
H11	C5	H12	108.416	H11	C5	H13	108.415
H12	C5	H13	107.824	H14	C6	H15	108.416
H14	C6	H16	108.415	H15	C6	H15	0.000

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

using model chemistry: PBEPBE/6-31G(2df,p)

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	0.077
2	C	0.077
3	C	-0.355
4	C	-0.355
5	C	-0.396
6	C	-0.396
7	H	0.138
8	H	0.138
9	H	0.138
10	H	0.138
11	H	0.123
12	H	0.138
13	H	0.138
14	H	0.123
15	H	0.138
16	H	0.138

<r²>	273.593
(<r²>)^1/2	16.541

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

using model chemistry: PBEPBE/6-31G(2df,p)

States and conformations

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