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	hartrees
Energy at 0K	-39.780027
Energy at 298.15K	-39.789292
Nuclear repulsion energy	121.487663

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3480	3370	64.25
2	A₁	3129	3030	137.85
3	A₁	3036	2940	40.58
4	A₁	2175	2106	5.21
5	A₁	1527	1479	12.97
6	A₁	1444	1398	2.75
7	A₁	1273	1233	41.19
8	A₁	891	863	1.33
9	A₁	678	656	1.23
10	A₁	377	365	0.60
11	A₂	3125	3026	0.00
12	A₂	1492	1445	0.00
13	A₂	975	944	0.00
14	A₂	222	215	0.00
15	E	3134	3035	78.01
15	E	3134	3035	77.95
16	E	3118	3020	8.73
16	E	3118	3020	8.73
17	E	3031	2935	40.64
17	E	3031	2935	40.64
18	E	1514	1467	9.64
18	E	1514	1467	9.64
19	E	1501	1453	1.41
19	E	1501	1453	1.41
20	E	1416	1372	10.04
20	E	1416	1372	10.04
21	E	1236	1197	11.45
21	E	1236	1197	11.45
22	E	1058	1025	0.12
22	E	1058	1025	0.12
23	E	940	911	1.04
23	E	940	911	1.04
24	E	686	664	90.70
24	E	686	664	90.71
25	E	534	517	2.95
25	E	534	517	2.95
26	E	347	336	0.90
26	E	347	336	0.90
27	E	270	262	0.00
27	E	270	262	0.00
28	E	160	155	0.73
28	E	160	155	0.73

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.238
C2	0.000	0.000	-0.262
C3	0.000	1.479	-0.774
C4	1.281	-0.739	-0.774
C5	-1.281	-0.739	-0.774
C6	0.000	0.000	2.488
H7	0.000	0.000	3.558
H8	0.000	1.493	-1.878
H9	1.293	-0.746	-1.878
H10	-1.293	-0.746	-1.878
H11	-0.893	2.019	-0.416
H12	0.893	2.019	-0.416
H13	2.195	-0.236	-0.416
H14	1.302	-1.782	-0.416
H15	-1.302	-1.782	-0.416
H16	-2.195	-0.236	-0.416

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
C1		1.4992	2.4965	2.4965	2.4965	1.2504	2.3203	3.4547	3.4547	3.4547	2.7582	2.7582	2.7582	2.7582	2.7582	2.7582
C2	1.4992		1.5651	1.5651	1.5651	2.7497	3.8196	2.2001	2.2001	2.2001	2.2127	2.2127	2.2127	2.2127	2.2127	2.2127
C3	2.4965	1.5651		2.5617	2.5617	3.5813	4.5771	1.1044	2.8004	2.8004	1.1027	1.1027	2.8082	3.5298	3.5298	2.8082
C4	2.4965	1.5651	2.5617		2.5617	3.5813	4.5771	2.8004	1.1044	2.8004	3.5298	2.8082	1.1027	1.1027	2.8082	3.5298
C5	2.4965	1.5651	2.5617	2.5617		3.5813	4.5771	2.8004	2.8004	1.1044	2.8082	3.5298	3.5298	2.8082	1.1027	1.1027
C6	1.2504	2.7497	3.5813	3.5813	3.5813		1.0699	4.6141	4.6141	4.6141	3.6479	3.6479	3.6479	3.6479	3.6479	3.6479
H7	2.3203	3.8196	4.5771	4.5771	4.5771	1.0699		5.6371	5.6371	5.6371	4.5460	4.5460	4.5460	4.5460	4.5460	4.5460
H8	3.4547	2.2001	1.1044	2.8004	2.8004	4.6141	5.6371		2.5852	2.5852	1.7918	1.7918	3.1531	3.8154	3.8154	3.1531
H9	3.4547	2.2001	2.8004	1.1044	2.8004	4.6141	5.6371	2.5852		2.5852	3.8154	3.1531	1.7918	1.7918	3.1531	3.8154
H10	3.4547	2.2001	2.8004	2.8004	1.1044	4.6141	5.6371	2.5852	2.5852		3.1531	3.8154	3.8154	3.1531	1.7918	1.7918
H11	2.7582	2.2127	1.1027	3.5298	2.8082	3.6479	4.5460	1.7918	3.8154	3.1531		1.7853	3.8232	4.3892	3.8232	2.6039
H12	2.7582	2.2127	1.1027	2.8082	3.5298	3.6479	4.5460	1.7918	3.1531	3.8154	1.7853		2.6039	3.8232	4.3892	3.8232
H13	2.7582	2.2127	2.8082	1.1027	3.5298	3.6479	4.5460	3.1531	1.7918	3.8154	3.8232	2.6039		1.7853	3.8232	4.3892
H14	2.7582	2.2127	3.5298	1.1027	2.8082	3.6479	4.5460	3.8154	1.7918	3.1531	4.3892	3.8232	1.7853		2.6039	3.8232
H15	2.7582	2.2127	3.5298	2.8082	1.1027	3.6479	4.5460	3.8154	3.1531	1.7918	3.8232	4.3892	3.8232	2.6039		1.7853
H16	2.7582	2.2127	2.8082	3.5298	1.1027	3.6479	4.5460	3.1531	3.8154	1.7918	2.6039	3.8232	4.3892	3.8232	1.7853

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	109.096	C1	C2	C4	109.096
C1	C2	C5	109.096	C1	C6	H7	180.000
C2	C1	C6	180.000	C2	C3	H8	109.801
C2	C3	H11	110.888	C2	C3	H12	110.888
C2	C4	H9	109.801	C2	C4	H13	110.888
C2	C4	H14	110.888	C2	C5	H10	109.801
C2	C5	H15	110.888	C2	C5	H16	110.888
C3	C2	C4	109.844	C3	C2	C5	109.844
C4	C2	C5	109.844	H8	C3	H11	108.545
H8	C3	H12	108.545	H9	C4	H13	108.545
H9	C4	H14	108.545	H10	C5	H15	108.545
H10	C5	H16	108.545	H11	C3	H12	108.100
H13	C4	H14	108.100	H15	C5	H16	108.100

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

using model chemistry: B3LYP/CEP-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	-0.516
2	C	0.685
3	C	-0.534
4	C	-0.534
5	C	-0.534
6	C	-0.473
7	H	0.421
8	H	0.159
9	H	0.159
10	H	0.159
11	H	0.168
12	H	0.168
13	H	0.168
14	H	0.168
15	H	0.168
16	H	0.168

<r²>	148.399
(<r²>)^1/2	12.182

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

using model chemistry: B3LYP/CEP-31G

States and conformations

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