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	hartrees
Energy at 0K	-234.254860
Energy at 298.15K	-234.263900
Nuclear repulsion energy	224.974345

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3426	3377	53.92
2	A₁	3065	3021	56.37
3	A₁	2988	2945	25.90
4	A₁	2166	2135	4.72
5	A₁	1499	1478	7.02
6	A₁	1400	1380	0.86
7	A₁	1248	1230	24.94
8	A₁	884	871	2.01
9	A₁	688	678	0.48
10	A₁	367	362	0.16
11	A₂	3071	3027	0.00
12	A₂	1455	1434	0.00
13	A₂	943	929	0.00
14	A₂	216	213	0.00
15	E	3074	3030	34.30
15	E	3074	3030	34.29
16	E	3060	3016	5.67
16	E	3060	3016	5.67
17	E	2982	2939	21.90
17	E	2982	2939	21.89
18	E	1480	1459	6.37
18	E	1480	1459	6.37
19	E	1466	1445	0.50
19	E	1466	1445	0.50
20	E	1367	1348	4.91
20	E	1367	1348	4.92
21	E	1201	1184	6.37
21	E	1201	1184	6.37
22	E	1026	1011	0.06
22	E	1026	1011	0.06
23	E	917	904	0.75
23	E	917	904	0.75
24	E	564	556	45.36
24	E	564	556	45.36
25	E	522	515	4.31
25	E	522	515	4.31
26	E	343	338	0.27
26	E	343	338	0.27
27	E	270	266	0.01
27	E	270	266	0.01
28	E	168	166	0.13
28	E	168	166	0.13

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.173
C2	0.000	0.000	-0.300
C3	0.000	1.462	-0.810
C4	1.266	-0.731	-0.810
C5	-1.266	-0.731	-0.810
C6	0.000	0.000	2.393
H7	0.000	0.000	3.467
H8	0.000	1.475	-1.915
H9	1.277	-0.737	-1.915
H10	-1.277	-0.737	-1.915
H11	-0.893	2.003	-0.456
H12	0.893	2.003	-0.456
H13	2.182	-0.228	-0.456
H14	1.289	-1.775	-0.456
H15	-1.289	-1.775	-0.456
H16	-2.182	-0.228	-0.456

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
C1		1.4730	2.4643	2.4643	2.4643	1.2198	2.2937	3.4223	3.4223	3.4223	2.7325	2.7325	2.7325	2.7325	2.7325	2.7325
C2	1.4730		1.5486	1.5486	1.5486	2.6928	3.7667	2.1871	2.1871	2.1871	2.1990	2.1990	2.1990	2.1990	2.1990	2.1990
C3	2.4643	1.5486		2.5322	2.5322	3.5214	4.5204	1.1046	2.7726	2.7726	1.1028	1.1028	2.7824	3.5020	3.5020	2.7824
C4	2.4643	1.5486	2.5322		2.5322	3.5214	4.5204	2.7726	1.1046	2.7726	3.5020	2.7824	1.1028	1.1028	2.7824	3.5020
C5	2.4643	1.5486	2.5322	2.5322		3.5214	4.5204	2.7726	2.7726	1.1046	2.7824	3.5020	3.5020	2.7824	1.1028	1.1028
C6	1.2198	2.6928	3.5214	3.5214	3.5214		1.0739	4.5534	4.5534	4.5534	3.5958	3.5958	3.5958	3.5958	3.5958	3.5958
H7	2.2937	3.7667	4.5204	4.5204	4.5204	1.0739		5.5803	5.5803	5.5803	4.4948	4.4948	4.4948	4.4948	4.4948	4.4948
H8	3.4223	2.1871	1.1046	2.7726	2.7726	4.5534	5.5803		2.5540	2.5540	1.7903	1.7903	3.1284	3.7879	3.7879	3.1284
H9	3.4223	2.1871	2.7726	1.1046	2.7726	4.5534	5.5803	2.5540		2.5540	3.7879	3.1284	1.7903	1.7903	3.1284	3.7879
H10	3.4223	2.1871	2.7726	2.7726	1.1046	4.5534	5.5803	2.5540	2.5540		3.1284	3.7879	3.7879	3.1284	1.7903	1.7903
H11	2.7325	2.1990	1.1028	3.5020	2.7824	3.5958	4.4948	1.7903	3.7879	3.1284		1.7860	3.7992	4.3630	3.7992	2.5771
H12	2.7325	2.1990	1.1028	2.7824	3.5020	3.5958	4.4948	1.7903	3.1284	3.7879	1.7860		2.5771	3.7992	4.3630	3.7992
H13	2.7325	2.1990	2.7824	1.1028	3.5020	3.5958	4.4948	3.1284	1.7903	3.7879	3.7992	2.5771		1.7860	3.7992	4.3630
H14	2.7325	2.1990	3.5020	1.1028	2.7824	3.5958	4.4948	3.7879	1.7903	3.1284	4.3630	3.7992	1.7860		2.5771	3.7992
H15	2.7325	2.1990	3.5020	2.7824	1.1028	3.5958	4.4948	3.7879	3.1284	1.7903	3.7992	4.3630	3.7992	2.5771		1.7860
H16	2.7325	2.1990	2.7824	3.5020	1.1028	3.5958	4.4948	3.1284	3.7879	1.7903	2.5771	3.7992	4.3630	3.7992	1.7860

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	109.258	C1	C2	C4	109.258
C1	C2	C5	109.258	C1	C6	H7	180.000
C2	C1	C6	180.000	C2	C3	H8	109.911
C2	C3	H11	110.952	C2	C3	H12	110.952
C2	C4	H9	109.911	C2	C4	H13	110.952
C2	C4	H14	110.952	C2	C5	H10	109.911
C2	C5	H15	110.952	C2	C5	H16	110.952
C3	C2	C4	109.684	C3	C2	C5	109.684
C4	C2	C5	109.684	H8	C3	H11	108.397
H8	C3	H12	108.397	H9	C4	H13	108.397
H9	C4	H14	108.397	H10	C5	H15	108.397
H10	C5	H16	108.397	H11	C3	H12	108.148
H13	C4	H14	108.148	H15	C5	H16	108.148

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

using model chemistry: PBEPBE/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	0.379
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	0.167
12	H	0.167
13	H	0.167
14	H	0.167
15	H	0.167
16	H	0.167

<r²>	176.400
(<r²>)^1/2	13.282

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

using model chemistry: PBEPBE/6-31G*

States and conformations

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