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	hartrees
Energy at 0K	-234.547011
Energy at 298.15K	-234.556183
Nuclear repulsion energy	224.896426

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3398	3388	60.96
2	A₁	3024	3015	62.74
3	A₁	2965	2956	30.29
4	A₁	2136	2130	9.80
5	A₁	1484	1480	6.97
6	A₁	1393	1389	0.29
7	A₁	1229	1225	19.55
8	A₁	859	856	0.90
9	A₁	668	666	0.39
10	A₁	374	373	0.07
11	A₂	3028	3018	0.00
12	A₂	1445	1440	0.00
13	A₂	944	941	0.00
14	A₂	209	208	0.00
15	E	3032	3023	40.69
15	E	3032	3023	40.68
16	E	3018	3009	5.30
16	E	3018	3009	5.31
17	E	2958	2949	24.27
17	E	2958	2949	24.26
18	E	1466	1462	6.65
18	E	1466	1462	6.65
19	E	1455	1451	0.18
19	E	1455	1451	0.18
20	E	1362	1358	4.37
20	E	1362	1358	4.37
21	E	1177	1173	6.53
21	E	1177	1173	6.53
22	E	1021	1018	0.44
22	E	1021	1018	0.44
23	E	892	889	0.03
23	E	892	889	0.03
24	E	619	617	44.96
24	E	619	617	44.96
25	E	538	536	4.15
25	E	538	536	4.15
26	E	346	345	0.45
26	E	346	345	0.45
27	E	261	260	0.00
27	E	261	260	0.00
28	E	174	173	0.54
28	E	174	173	0.54

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.177
C2	0.000	0.000	-0.297
C3	0.000	1.469	-0.811
C4	1.272	-0.735	-0.811
C5	-1.272	-0.735	-0.811
C6	0.000	0.000	2.388
H7	0.000	0.000	3.454
H8	0.000	1.484	-1.908
H9	1.285	-0.742	-1.908
H10	-1.285	-0.742	-1.908
H11	-0.887	2.007	-0.457
H12	0.887	2.007	-0.457
H13	2.181	-0.235	-0.457
H14	1.294	-1.772	-0.457
H15	-1.294	-1.772	-0.457
H16	-2.181	-0.235	-0.457

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
C1		1.4743	2.4720	2.4720	2.4720	1.2102	2.2765	3.4237	3.4237	3.4237	2.7361	2.7361	2.7361	2.7361	2.7361	2.7361
C2	1.4743		1.5564	1.5564	1.5564	2.6846	3.7509	2.1902	2.1902	2.1902	2.1999	2.1999	2.1999	2.1999	2.1999	2.1999
C3	2.4720	1.5564		2.5447	2.5447	3.5195	4.5105	1.0976	2.7828	2.7828	1.0959	1.0959	2.7906	3.5076	3.5076	2.7906
C4	2.4720	1.5564	2.5447		2.5447	3.5195	4.5105	2.7828	1.0976	2.7828	3.5076	2.7906	1.0959	1.0959	2.7906	3.5076
C5	2.4720	1.5564	2.5447	2.5447		3.5195	4.5105	2.7828	2.7828	1.0976	2.7906	3.5076	3.5076	2.7906	1.0959	1.0959
C6	1.2102	2.6846	3.5195	3.5195	3.5195		1.0663	4.5447	4.5447	4.5447	3.5927	3.5927	3.5927	3.5927	3.5927	3.5927
H7	2.2765	3.7509	4.5105	4.5105	4.5105	1.0663		5.5635	5.5635	5.5635	4.4846	4.4846	4.4846	4.4846	4.4846	4.4846
H8	3.4237	2.1902	1.0976	2.7828	2.7828	4.5447	5.5635		2.5697	2.5697	1.7793	1.7793	3.1332	3.7917	3.7917	3.1332
H9	3.4237	2.1902	2.7828	1.0976	2.7828	4.5447	5.5635	2.5697		2.5697	3.7917	3.1332	1.7793	1.7793	3.1332	3.7917
H10	3.4237	2.1902	2.7828	2.7828	1.0976	4.5447	5.5635	2.5697	2.5697		3.1332	3.7917	3.7917	3.1332	1.7793	1.7793
H11	2.7361	2.1999	1.0959	3.5076	2.7906	3.5927	4.4846	1.7793	3.7917	3.1332		1.7747	3.8002	4.3629	3.8002	2.5882
H12	2.7361	2.1999	1.0959	2.7906	3.5076	3.5927	4.4846	1.7793	3.1332	3.7917	1.7747		2.5882	3.8002	4.3629	3.8002
H13	2.7361	2.1999	2.7906	1.0959	3.5076	3.5927	4.4846	3.1332	1.7793	3.7917	3.8002	2.5882		1.7747	3.8002	4.3629
H14	2.7361	2.1999	3.5076	1.0959	2.7906	3.5927	4.4846	3.7917	1.7793	3.1332	4.3629	3.8002	1.7747		2.5882	3.8002
H15	2.7361	2.1999	3.5076	2.7906	1.0959	3.5927	4.4846	3.7917	3.1332	1.7793	3.8002	4.3629	3.8002	2.5882		1.7747
H16	2.7361	2.1999	2.7906	3.5076	1.0959	3.5927	4.4846	3.1332	3.7917	1.7793	2.5882	3.8002	4.3629	3.8002	1.7747

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	109.270	C1	C2	C4	109.270
C1	C2	C5	109.270	C1	C6	H7	180.000
C2	C1	C6	180.000	C2	C3	H8	110.022
C2	C3	H11	110.887	C2	C3	H12	110.887
C2	C4	H9	110.022	C2	C4	H13	110.887
C2	C4	H14	110.887	C2	C5	H10	110.022
C2	C5	H15	110.887	C2	C5	H16	110.887
C3	C2	C4	109.672	C3	C2	C5	109.672
C4	C2	C5	109.672	H8	C3	H11	108.415
H8	C3	H12	108.415	H9	C4	H13	108.415
H9	C4	H14	108.415	H10	C5	H15	108.415
H10	C5	H16	108.415	H11	C3	H12	108.133
H13	C4	H14	108.133	H15	C5	H16	108.133

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

using model chemistry: BLYP/cc-pVTZ

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	0.025
2	C	0.113
3	C	-0.258
4	C	-0.258
5	C	-0.258
6	C	-0.237
7	H	0.117
8	H	0.077
9	H	0.077
10	H	0.077
11	H	0.088
12	H	0.088
13	H	0.088
14	H	0.088
15	H	0.088
16	H	0.088

<r²>	177.569
(<r²>)^1/2	13.326

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

using model chemistry: BLYP/cc-pVTZ

States and conformations

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