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	hartrees
Energy at 0K	-231.358704
Energy at 298.15K
HF Energy	-231.236219
Nuclear repulsion energy	204.218144

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3537	3537	0.00
2	A	3532	3532	0.57
3	A	3464	3464	0.00
4	A	3363	3363	2.93
5	A	3358	3358	1.50
6	A	2530	2530	0.06
7	A	1715	1715	1.51
8	A	1707	1707	0.00
9	A	1678	1678	1.01
10	A	1596	1596	0.00
11	A	1500	1500	0.11
12	A	1409	1409	0.00
13	A	1211	1211	0.00
14	A	1196	1196	0.70
15	A	1088	1088	0.01
16	A	863	863	0.00
17	A	734	734	0.01
18	A	437	437	1.43
19	A	411	411	0.00
20	A	215	215	0.00
21	A	94	94	0.79
22	A	20i	20i	0.00
23	B	3537	3537	2.69
24	B	3532	3532	3.09
25	B	3463	3463	0.85
26	B	3364	3364	3.12
27	B	3358	3358	2.09
28	B	1715	1715	0.46
29	B	1707	1707	4.77
30	B	1677	1677	3.05
31	B	1595	1595	0.21
32	B	1496	1496	63.92
33	B	1411	1411	0.19
34	B	1248	1248	9.55
35	B	1224	1224	0.25
36	B	1183	1183	1.47
37	B	1012	1012	0.03
38	B	863	863	7.82
39	B	579	579	0.67
40	B	274	274	1.58
41	B	229	229	0.10
42	B	156	156	1.59

Atom	x (Å)	y (Å)	z (Å)
C1	-0.000	0.605	-0.573
C2	0.000	-0.605	-0.573
C3	0.000	2.103	-0.563
C4	-0.000	-2.103	-0.563
C5	0.004	2.690	0.885
C6	-0.004	-2.690	0.885
H7	0.889	2.473	-1.108
H8	-0.889	2.474	-1.104
H9	-0.889	-2.473	-1.108
H10	0.889	-2.474	-1.104
H11	0.004	3.790	0.845
H12	-0.887	2.359	1.438
H13	0.897	2.359	1.434
H14	-0.004	-3.790	0.845
H15	0.887	-2.359	1.438
H16	-0.897	-2.359	1.434

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
C1		1.2100	1.4978	2.7078	2.5442	3.6032	2.1369	2.1370	3.2480	3.2490	3.4862	2.8119	2.8124	4.6178	3.6902	3.6900
C2	1.2100		2.7078	1.4978	3.6032	2.5442	3.2480	3.2490	2.1369	2.1370	4.6178	3.6902	3.6900	3.4862	2.8119	2.8124
C3	1.4978	2.7078		4.2055	1.5621	5.0066	1.1060	1.1060	4.6933	4.6940	2.1972	2.2034	2.2035	6.0582	4.9696	4.9697
C4	2.7078	1.4978	4.2055		5.0066	1.5621	4.6933	4.6940	1.1060	1.1060	6.0582	4.9696	4.9697	2.1972	2.2034	2.2035
C5	2.5442	3.6032	1.5621	5.0066		5.3802	2.1911	2.1911	5.6058	5.6047	1.1002	1.0995	1.0995	6.4797	5.1558	5.1580
C6	3.6032	2.5442	5.0066	1.5621	5.3802		5.6058	5.6047	2.1911	2.1911	6.4797	5.1558	5.1580	1.1002	1.0995	1.0995
H7	2.1369	3.2480	1.1060	4.6933	2.1911	5.6058		1.7780	5.2559	4.9475	2.5161	3.1059	2.5443	6.6206	5.4618	5.7443
H8	2.1370	3.2490	1.1060	4.6940	2.1911	5.6047	1.7780		4.9475	5.2586	2.5158	2.5447	3.1059	6.6198	5.7430	5.4593
H9	3.2480	2.1369	4.6933	1.1060	5.6058	2.1911	5.2559	4.9475		1.7780	6.6206	5.4618	5.7443	2.5161	3.1059	2.5443
H10	3.2490	2.1370	4.6940	1.1060	5.6047	2.1911	4.9475	5.2586	1.7780		6.6198	5.7430	5.4593	2.5158	2.5447	3.1059
H11	3.4862	4.6178	2.1972	6.0582	1.1002	6.4797	2.5161	2.5158	6.6206	6.6198		1.7862	1.7862	7.5791	6.2401	6.2419
H12	2.8119	3.6902	2.2034	4.9696	1.0995	5.1558	3.1059	2.5447	5.4618	5.7430	1.7862		1.7842	6.2401	5.0412	4.7182
H13	2.8124	3.6900	2.2035	4.9697	1.0995	5.1580	2.5443	3.1059	5.7443	5.4593	1.7862	1.7842		6.2419	4.7182	5.0473
H14	4.6178	3.4862	6.0582	2.1972	6.4797	1.1002	6.6206	6.6198	2.5161	2.5158	7.5791	6.2401	6.2419		1.7862	1.7862
H15	3.6902	2.8119	4.9696	2.2034	5.1558	1.0995	5.4618	5.7430	3.1059	2.5447	6.2401	5.0412	4.7182	1.7862		1.7842
H16	3.6900	2.8124	4.9697	2.2035	5.1580	1.0995	5.7443	5.4593	2.5443	3.1059	6.2419	4.7182	5.0473	1.7862	1.7842

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	179.594	C1	C3	C5	112.484
C1	C3	H7	109.386	C1	C3	H8	109.393
C2	C1	C3	179.594	C2	C4	C6	112.484
C2	C4	H9	109.386	C2	C4	H10	109.393
C3	C5	H11	110.033	C3	C5	H12	110.556
C3	C5	H13	110.559	C4	C6	H14	110.033
C4	C6	H15	110.556	C4	C6	H16	110.559
C5	C3	H7	109.219	C5	C3	H8	109.224
C6	C4	H9	109.219	C6	C4	H10	109.224
H7	C3	H8	106.982	H9	C4	H10	106.982
H11	C5	H12	108.589	H11	C5	H13	108.589
H12	C5	H13	108.456	H14	C6	H15	108.589
H14	C6	H16	108.589	H15	C6	H15	0.000

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

using model chemistry: B2PLYP/STO-3G

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	-0.067
2	C	-0.067
3	C	-0.119
4	C	-0.119
5	C	-0.193
6	C	-0.193
7	H	0.082
8	H	0.082
9	H	0.082
10	H	0.082
11	H	0.069
12	H	0.073
13	H	0.073
14	H	0.069
15	H	0.073
16	H	0.073

<r²>	279.177
(<r²>)^1/2	16.709

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

using model chemistry: B2PLYP/STO-3G

States and conformations

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