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	hartrees
Energy at 0K	-234.463719
Energy at 298.15K	-234.472781
Nuclear repulsion energy	224.066355

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3414	3388	54.67
2	A₁	3044	3021	67.62
3	A₁	2975	2952	28.03
4	A₁	2152	2136	3.47
5	A₁	1495	1484	4.07
6	A₁	1402	1391	0.04
7	A₁	1236	1226	24.64
8	A₁	865	858	0.84
9	A₁	671	666	0.57
10	A₁	372	369	0.13
11	A₂	3048	3024	0.00
12	A₂	1454	1443	0.00
13	A₂	943	936	0.00
14	A₂	214	212	0.00
15	E	3052	3028	43.16
15	E	3052	3028	43.17
16	E	3037	3014	5.64
16	E	3037	3014	5.64
17	E	2967	2945	23.79
17	E	2967	2945	23.80
18	E	1477	1466	4.21
18	E	1477	1466	4.21
19	E	1465	1453	0.28
19	E	1465	1453	0.28
20	E	1369	1358	1.35
20	E	1369	1358	1.35
21	E	1185	1176	6.92
21	E	1185	1176	6.92
22	E	1024	1016	0.25
22	E	1024	1016	0.25
23	E	898	891	0.22
23	E	898	891	0.22
24	E	569	565	43.99
24	E	569	565	43.99
25	E	525	521	1.38
25	E	525	521	1.38
26	E	345	342	0.23
26	E	345	342	0.23
27	E	267	265	0.00
27	E	267	265	0.00
28	E	171	170	0.09
28	E	171	170	0.09

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.181
C2	0.000	0.000	-0.299
C3	0.000	1.473	-0.814
C4	1.275	-0.736	-0.814
C5	-1.275	-0.736	-0.814
C6	0.000	0.000	2.400
H7	0.000	0.000	3.471
H8	0.000	1.488	-1.916
H9	1.289	-0.744	-1.916
H10	-1.289	-0.744	-1.916
H11	-0.891	2.014	-0.460
H12	0.891	2.014	-0.460
H13	2.189	-0.235	-0.460
H14	1.298	-1.778	-0.460
H15	-1.298	-1.778	-0.460
H16	-2.189	-0.235	-0.460

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
C1		1.4797	2.4794	2.4794	2.4794	1.2191	2.2901	3.4359	3.4359	3.4359	2.7458	2.7458	2.7458	2.7458	2.7458	2.7458
C2	1.4797		1.5602	1.5602	1.5602	2.6987	3.7698	2.1978	2.1978	2.1978	2.2077	2.2077	2.2077	2.2077	2.2077	2.2077
C3	2.4794	1.5602		2.5509	2.5509	3.5350	4.5308	1.1024	2.7912	2.7912	1.1007	1.1007	2.7992	3.5186	3.5186	2.7992
C4	2.4794	1.5602	2.5509		2.5509	3.5350	4.5308	2.7912	1.1024	2.7912	3.5186	2.7992	1.1007	1.1007	2.7992	3.5186
C5	2.4794	1.5602	2.5509	2.5509		3.5350	4.5308	2.7912	2.7912	1.1024	2.7992	3.5186	3.5186	2.7992	1.1007	1.1007
C6	1.2191	2.6987	3.5350	3.5350	3.5350		1.0711	4.5653	4.5653	4.5653	3.6090	3.6090	3.6090	3.6090	3.6090	3.6090
H7	2.2901	3.7698	4.5308	4.5308	4.5308	1.0711		5.5888	5.5888	5.5888	4.5053	4.5053	4.5053	4.5053	4.5053	4.5053
H8	3.4359	2.1978	1.1024	2.7912	2.7912	4.5653	5.5888		2.5778	2.5778	1.7862	1.7862	3.1439	3.8049	3.8049	3.1439
H9	3.4359	2.1978	2.7912	1.1024	2.7912	4.5653	5.5888	2.5778		2.5778	3.8049	3.1439	1.7862	1.7862	3.1439	3.8049
H10	3.4359	2.1978	2.7912	2.7912	1.1024	4.5653	5.5888	2.5778	2.5778		3.1439	3.8049	3.8049	3.1439	1.7862	1.7862
H11	2.7458	2.2077	1.1007	3.5186	2.7992	3.6090	4.5053	1.7862	3.8049	3.1439		1.7817	3.8136	4.3784	3.8137	2.5967
H12	2.7458	2.2077	1.1007	2.7992	3.5186	3.6090	4.5053	1.7862	3.1439	3.8049	1.7817		2.5967	3.8137	4.3784	3.8136
H13	2.7458	2.2077	2.7992	1.1007	3.5186	3.6090	4.5053	3.1439	1.7862	3.8049	3.8136	2.5967		1.7817	3.8137	4.3784
H14	2.7458	2.2077	3.5186	1.1007	2.7992	3.6090	4.5053	3.8049	1.7862	3.1439	4.3784	3.8137	1.7817		2.5967	3.8137
H15	2.7458	2.2077	3.5186	2.7992	1.1007	3.6090	4.5053	3.8049	3.1439	1.7862	3.8137	4.3784	3.8137	2.5967		1.7817
H16	2.7458	2.2077	2.7992	3.5186	1.1007	3.6090	4.5053	3.1439	3.8049	1.7862	2.5967	3.8136	4.3784	3.8137	1.7817

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	109.271	C1	C2	C4	109.271
C1	C2	C5	109.271	C1	C6	H7	180.000
C2	C1	C6	180.000	C2	C3	H8	110.079
C2	C3	H11	110.954	C2	C3	H12	110.954
C2	C4	H9	110.079	C2	C4	H13	110.954
C2	C4	H14	110.954	C2	C5	H10	110.079
C2	C5	H15	110.954	C2	C5	H16	110.954
C3	C2	C4	109.671	C3	C2	C5	109.671
C4	C2	C5	109.671	H8	C3	H11	108.346
H8	C3	H12	108.346	H9	C4	H13	108.346
H9	C4	H14	108.346	H10	C5	H15	108.346
H10	C5	H16	108.346	H11	C3	H12	108.071
H13	C4	H14	108.071	H15	C5	H16	108.071

All results from a given calculation for C₆H₁₀ (1-Butyne, 3,3-dimethyl-)

using model chemistry: BLYP/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	0.367
2	C	-0.083
3	C	-0.264
4	C	-0.264
5	C	-0.264
6	C	-0.447
7	H	0.113
8	H	0.087
9	H	0.087
10	H	0.087
11	H	0.097
12	H	0.097
13	H	0.097
14	H	0.097
15	H	0.097
16	H	0.097

<r²>	177.939
(<r²>)^1/2	13.339

All results from a given calculation for C6H10 (1-Butyne, 3,3-dimethyl-)

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

States and conformations

All results from a given calculation for C₆H₁₀ (1-Butyne, 3,3-dimethyl-)