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	hartrees
Energy at 0K	-233.240174
Energy at 298.15K	-233.249766
Nuclear repulsion energy	225.893847

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3500	3358	58.12
2	A₁	3135	3008	49.37
3	A₁	3058	2934	19.25
4	A₁	2236	2145	2.62
5	A₁	1572	1508	12.33
6	A₁	1466	1406	3.28
7	A₁	1293	1240	31.98
8	A₁	900	863	1.71
9	A₁	696	667	0.88
10	A₁	382	366	0.58
11	A₂	3139	3012	0.00
12	A₂	1532	1470	0.00
13	A₂	1001	960	0.00
14	A₂	235	226	0.00
15	E	3143	3016	28.78
15	E	3143	3016	28.78
16	E	3129	3002	4.80
16	E	3129	3002	4.80
17	E	3052	2928	17.34
17	E	3052	2928	17.35
18	E	1556	1493	9.41
18	E	1556	1493	9.41
19	E	1540	1478	1.18
19	E	1540	1478	1.18
20	E	1436	1378	12.98
20	E	1436	1378	12.98
21	E	1252	1201	8.90
21	E	1252	1201	8.90
22	E	1081	1037	0.01
22	E	1081	1037	0.01
23	E	955	916	1.29
23	E	955	916	1.29
24	E	746	716	47.82
24	E	746	716	47.82
25	E	577	553	10.75
25	E	577	553	10.75
26	E	359	344	1.00
26	E	359	344	1.00
27	E	283	271	0.00
27	E	283	271	0.00
28	E	188	180	1.07
28	E	188	180	1.07

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.172
C2	0.000	0.000	-0.300
C3	0.000	1.460	-0.808
C4	1.265	-0.730	-0.808
C5	-1.265	-0.730	-0.808
C6	0.000	0.000	2.381
H7	0.000	0.000	3.443
H8	0.000	1.467	-1.905
H9	1.270	-0.733	-1.905
H10	-1.270	-0.733	-1.905
H11	-0.891	1.988	-0.450
H12	0.891	1.988	-0.450
H13	2.167	-0.223	-0.450
H14	1.276	-1.766	-0.450
H15	-1.276	-1.766	-0.450
H16	-2.167	-0.223	-0.450

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
C1		1.4719	2.4602	2.4602	2.4602	1.2087	2.2715	3.4087	3.4087	3.4087	2.7160	2.7160	2.7160	2.7160	2.7160	2.7160
C2	1.4719		1.5463	1.5463	1.5463	2.6806	3.7434	2.1744	2.1744	2.1744	2.1837	2.1837	2.1837	2.1837	2.1837	2.1837
C3	2.4602	1.5463		2.5296	2.5296	3.5071	4.4952	1.0972	2.7623	2.7623	1.0955	1.0955	2.7671	3.4877	3.4877	2.7671
C4	2.4602	1.5463	2.5296		2.5296	3.5071	4.4952	2.7623	1.0972	2.7623	3.4877	2.7671	1.0955	1.0955	2.7671	3.4877
C5	2.4602	1.5463	2.5296	2.5296		3.5071	4.4952	2.7623	2.7623	1.0972	2.7671	3.4877	3.4877	2.7671	1.0955	1.0955
C6	1.2087	2.6806	3.5071	3.5071	3.5071		1.0628	4.5298	4.5298	4.5298	3.5718	3.5718	3.5718	3.5718	3.5718	3.5718
H7	2.2715	3.7434	4.4952	4.4952	4.4952	1.0628		5.5460	5.5460	5.5460	4.4614	4.4614	4.4614	4.4614	4.4614	4.4614
H8	3.4087	2.1744	1.0972	2.7623	2.7623	4.5298	5.5460		2.5406	2.5406	1.7841	1.7841	3.1093	3.7676	3.7676	3.1093
H9	3.4087	2.1744	2.7623	1.0972	2.7623	4.5298	5.5460	2.5406		2.5406	3.7676	3.1093	1.7841	1.7841	3.1093	3.7676
H10	3.4087	2.1744	2.7623	2.7623	1.0972	4.5298	5.5460	2.5406	2.5406		3.1093	3.7676	3.7676	3.1093	1.7841	1.7841
H11	2.7160	2.1837	1.0955	3.4877	2.7671	3.5718	4.4614	1.7841	3.7676	3.1093		1.7817	3.7734	4.3343	3.7734	2.5526
H12	2.7160	2.1837	1.0955	2.7671	3.4877	3.5718	4.4614	1.7841	3.1093	3.7676	1.7817		2.5526	3.7734	4.3343	3.7734
H13	2.7160	2.1837	2.7671	1.0955	3.4877	3.5718	4.4614	3.1093	1.7841	3.7676	3.7734	2.5526		1.7817	3.7734	4.3343
H14	2.7160	2.1837	3.4877	1.0955	2.7671	3.5718	4.4614	3.7676	1.7841	3.1093	4.3343	3.7734	1.7817		2.5526	3.7734
H15	2.7160	2.1837	3.4877	2.7671	1.0955	3.5718	4.4614	3.7676	3.1093	1.7841	3.7734	4.3343	3.7734	2.5526		1.7817
H16	2.7160	2.1837	2.7671	3.4877	1.0955	3.5718	4.4614	3.1093	3.7676	1.7841	2.5526	3.7734	4.3343	3.7734	1.7817

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	109.177	C1	C2	C4	109.177
C1	C2	C5	109.177	C1	C6	H7	180.000
C2	C1	C6	180.000	C2	C3	H8	109.508
C2	C3	H11	110.337	C2	C3	H12	110.337
C2	C4	H9	109.508	C2	C4	H13	110.337
C2	C4	H14	110.337	C2	C5	H10	109.508
C2	C5	H15	110.337	C2	C5	H16	110.337
C3	C2	C4	109.764	C3	C2	C5	109.764
C4	C2	C5	109.764	H8	C3	H11	108.904
H8	C3	H12	108.904	H9	C4	H13	108.904
H9	C4	H14	108.904	H10	C5	H15	108.904
H10	C5	H16	108.904	H11	C3	H12	108.817
H13	C4	H14	108.817	H15	C5	H16	108.817

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

using model chemistry: B3PW91/3-21G*

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	0.238
2	C	-0.399
3	C	-0.542
4	C	-0.542
5	C	-0.542
6	C	-0.410
7	H	0.269
8	H	0.206
9	H	0.206
10	H	0.206
11	H	0.219
12	H	0.219
13	H	0.219
14	H	0.219
15	H	0.219
16	H	0.219

<r²>	175.138
(<r²>)^1/2	13.234

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

using model chemistry: B3PW91/3-21G*

States and conformations

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