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	hartrees
Energy at 0K	-234.254869
Energy at 298.15K	-234.263943
Nuclear repulsion energy	224.976083

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3424	3368	54.00
2	A₁	3065	3015	56.52
3	A₁	2988	2938	25.74
4	A₁	2165	2129	4.71
5	A₁	1499	1475	7.01
6	A₁	1400	1377	0.86
7	A₁	1247	1227	24.94
8	A₁	884	869	2.03
9	A₁	688	677	0.49
10	A₁	370	364	0.16
11	A₂	3071	3021	0.00
12	A₂	1455	1431	0.00
13	A₂	945	929	0.00
14	A₂	223	220	0.00
15	E	3074	3024	34.07
15	E	3074	3024	34.07
16	E	3060	3010	5.76
16	E	3060	3010	5.76
17	E	2982	2933	22.07
17	E	2982	2933	22.07
18	E	1480	1456	6.42
18	E	1480	1456	6.42
19	E	1467	1443	0.44
19	E	1467	1443	0.44
20	E	1368	1346	4.89
20	E	1368	1346	4.89
21	E	1201	1181	6.37
21	E	1201	1181	6.37
22	E	1028	1011	0.07
22	E	1028	1011	0.07
23	E	919	904	0.74
23	E	919	904	0.74
24	E	564	555	45.42
24	E	564	555	45.42
25	E	522	514	4.24
25	E	522	514	4.24
26	E	345	339	0.27
26	E	345	339	0.27
27	E	275	270	0.00
27	E	275	270	0.00
28	E	168	166	0.13
28	E	168	166	0.13

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.174
C2	0.000	0.000	-0.299
C3	0.000	1.462	-0.811
C4	1.266	-0.731	-0.811
C5	-1.266	-0.731	-0.811
C6	0.000	0.000	2.393
H7	0.000	0.000	3.467
H8	0.000	1.474	-1.915
H9	1.276	-0.737	-1.915
H10	-1.276	-0.737	-1.915
H11	-0.893	2.003	-0.457
H12	0.893	2.003	-0.457
H13	2.182	-0.228	-0.457
H14	1.288	-1.775	-0.457
H15	-1.288	-1.775	-0.457
H16	-2.182	-0.228	-0.457

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
C1		1.4730	2.4645	2.4645	2.4645	1.2198	2.2937	3.4222	3.4222	3.4222	2.7329	2.7329	2.7329	2.7329	2.7329	2.7329
C2	1.4730		1.5486	1.5486	1.5486	2.6927	3.7667	2.1868	2.1868	2.1868	2.1991	2.1991	2.1991	2.1991	2.1991	2.1991
C3	2.4645	1.5486		2.5319	2.5319	3.5217	4.5208	1.1046	2.7717	2.7717	1.1028	1.1028	2.7822	3.5018	3.5018	2.7822
C4	2.4645	1.5486	2.5319		2.5319	3.5217	4.5208	2.7717	1.1046	2.7717	3.5018	2.7822	1.1028	1.1028	2.7822	3.5018
C5	2.4645	1.5486	2.5319	2.5319		3.5217	4.5208	2.7717	2.7717	1.1046	2.7822	3.5018	3.5018	2.7822	1.1028	1.1028
C6	1.2198	2.6927	3.5217	3.5217	3.5217		1.0739	4.5536	4.5536	4.5536	3.5964	3.5964	3.5964	3.5964	3.5964	3.5964
H7	2.2937	3.7667	4.5208	4.5208	4.5208	1.0739		5.5805	5.5805	5.5805	4.4954	4.4954	4.4954	4.4954	4.4954	4.4954
H8	3.4222	2.1868	1.1046	2.7717	2.7717	4.5536	5.5805		2.5523	2.5523	1.7903	1.7903	3.1277	3.7869	3.7869	3.1277
H9	3.4222	2.1868	2.7717	1.1046	2.7717	4.5536	5.5805	2.5523		2.5523	3.7869	3.1277	1.7903	1.7903	3.1277	3.7869
H10	3.4222	2.1868	2.7717	2.7717	1.1046	4.5536	5.5805	2.5523	2.5523		3.1277	3.7869	3.7869	3.1277	1.7903	1.7903
H11	2.7329	2.1991	1.1028	3.5018	2.7822	3.5964	4.4954	1.7903	3.7869	3.1277		1.7861	3.7991	4.3630	3.7991	2.5769
H12	2.7329	2.1991	1.1028	2.7822	3.5018	3.5964	4.4954	1.7903	3.1277	3.7869	1.7861		2.5769	3.7991	4.3630	3.7991
H13	2.7329	2.1991	2.7822	1.1028	3.5018	3.5964	4.4954	3.1277	1.7903	3.7869	3.7991	2.5769		1.7861	3.7991	4.3630
H14	2.7329	2.1991	3.5018	1.1028	2.7822	3.5964	4.4954	3.7869	1.7903	3.1277	4.3630	3.7991	1.7861		2.5769	3.7991
H15	2.7329	2.1991	3.5018	2.7822	1.1028	3.5964	4.4954	3.7869	3.1277	1.7903	3.7991	4.3630	3.7991	2.5769		1.7861
H16	2.7329	2.1991	2.7822	3.5018	1.1028	3.5964	4.4954	3.1277	3.7869	1.7903	2.5769	3.7991	4.3630	3.7991	1.7861

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	109.277	C1	C2	C4	109.277
C1	C2	C5	109.277	C1	C6	H7	180.000
C2	C1	C6	180.000	C2	C3	H8	109.888
C2	C3	H11	110.956	C2	C3	H12	110.956
C2	C4	H9	109.888	C2	C4	H13	110.956
C2	C4	H14	110.956	C2	C5	H10	109.888
C2	C5	H15	110.956	C2	C5	H16	110.956
C3	C2	C4	109.665	C3	C2	C5	109.665
C4	C2	C5	109.665	H8	C3	H11	108.402
H8	C3	H12	108.402	H9	C4	H13	108.402
H9	C4	H14	108.402	H10	C5	H15	108.402
H10	C5	H16	108.402	H11	C3	H12	108.155
H13	C4	H14	108.155	H15	C5	H16	108.155

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

using model chemistry: PBEPBEultrafine/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	0.380
2	C	-0.098
3	C	-0.468
4	C	-0.468
5	C	-0.468
6	C	-0.526
7	H	0.186
8	H	0.155
9	H	0.155
10	H	0.155
11	H	0.166
12	H	0.166
13	H	0.166
14	H	0.166
15	H	0.166
16	H	0.166

<r²>	176.403
(<r²>)^1/2	13.282

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

using model chemistry: PBEPBEultrafine/6-31G*

States and conformations

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