CCCBDB calculation results Page

State	Conformation	minimum conformation	conformer description	state description
1	1	yes	C1	¹A^'

Energy calculated at BLYP/6-31G

	hartrees
Energy at 0K	-236.855478
Energy at 298.15K	-236.870522
Nuclear repulsion energy	262.078271

The energy at 298.15K was derived from the energy at 0K and an integrated heat capacity that used the calculated vibrational frequencies.

Vibrational Frequencies calculated at BLYP/6-31G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3041	3017	74.80
2	A'	3032	3009	134.22
3	A'	3030	3007	20.73
4	A'	3021	2998	0.65
5	A'	2971	2949	20.86
6	A'	2964	2941	20.40
7	A'	2952	2929	41.38
8	A'	2934	2912	36.13
9	A'	1525	1513	10.84
10	A'	1519	1507	6.84
11	A'	1515	1503	4.42
12	A'	1499	1488	0.08
13	A'	1490	1478	0.17
14	A'	1434	1423	1.80
15	A'	1419	1408	7.21
16	A'	1404	1393	3.64
17	A'	1361	1351	1.58
18	A'	1251	1241	6.00
19	A'	1219	1210	9.83
20	A'	1087	1079	3.71
21	A'	1013	1005	4.29
22	A'	1002	994	1.13
23	A'	909	902	0.89
24	A'	845	838	0.20
25	A'	684	678	0.34
26	A'	480	477	0.56
27	A'	404	401	0.01
28	A'	351	348	0.03
29	A'	270	268	0.07
30	A'	254	252	0.04
31	A"	3046	3023	48.11
32	A"	3033	3010	42.78
33	A"	3025	3002	32.87
34	A"	3021	2998	0.06
35	A"	2968	2945	22.20
36	A"	2956	2933	45.21
37	A"	1521	1510	0.08
38	A"	1510	1499	9.62
39	A"	1497	1486	0.30
40	A"	1490	1479	0.12
41	A"	1404	1393	5.73
42	A"	1322	1312	1.85
43	A"	1231	1222	2.73
44	A"	1101	1092	0.79
45	A"	1000	993	1.13
46	A"	964	957	0.00
47	A"	912	905	0.01
48	A"	791	785	3.00
49	A"	416	413	0.00
50	A"	330	328	0.02
51	A"	279	277	0.00
52	A"	244	242	0.00
53	A"	213	212	0.02
54	A"	97	96	0.01

Unscaled Zero Point Vibrational Energy (zpe) 40621.3 cm^-1
Scaled (by 0.9924) Zero Point Vibrational Energy (zpe) 40312.6 cm^-1
See section III.C.1 List or set vibrational scaling factors to change the scale factors used here.
See section III.C.2 Calculate a vibrational scaling factor for a given set of molecules to determine the least squares best scaling factor.

Rotational Constants (cm^-1) from geometry optimized at BLYP/6-31G

A	B	C
0.13897	0.08056	0.08029

See section I.F.4 to change rotational constant units

Geometric Data calculated at BLYP/6-31G

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.029	-2.217	0.000
C2	0.833	-0.892	0.000
C3	0.000	0.442	0.000
C4	1.006	1.637	0.000
C5	-0.895	0.536	1.275
C6	-0.895	0.536	-1.275
H7	0.471	2.603	0.000
H8	0.715	-3.082	0.000
H9	-0.285	0.454	2.193
H10	-0.285	0.454	-2.193
H11	-1.656	-0.263	1.298
H12	-1.656	-0.263	-1.298
H13	-1.425	1.504	1.307
H14	-1.425	1.504	-1.307
H15	-0.615	-2.308	0.892
H16	-0.615	-2.308	-0.892
H17	1.498	-0.878	0.886
H18	1.498	-0.878	-0.886
H19	1.655	1.608	0.893
H20	1.655	1.608	-0.893

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18	H19	H20
C1		1.5502	2.6597	3.9760	3.1712	3.1712	4.8409	1.1042	3.4699	3.4699	2.8883	2.8883	4.2036	4.2036	1.1034	1.1034	2.1769	2.1769	4.2520	4.2520
C2	1.5502		1.5728	2.5348	2.5782	2.5782	3.5141	2.1929	2.8050	2.8050	2.8763	2.8763	3.5422	3.5422	2.2126	2.2126	1.1081	1.1081	2.7796	2.7796
C3	2.6597	1.5728		1.5615	1.5600	1.5600	2.2118	3.5959	2.2111	2.2111	2.2187	2.2187	2.2058	2.2058	2.9558	2.9558	2.1847	2.1847	2.2131	2.2131
C4	3.9760	2.5348	1.5615		2.5391	2.5391	1.1047	4.7276	2.8058	2.8058	3.5177	3.5177	2.7626	2.7626	4.3568	4.3568	2.7114	2.7114	1.1050	1.1050
C5	3.1712	2.5782	1.5600	2.5391		2.5491	2.7862	4.1598	1.1050	3.5213	1.1033	2.7991	1.1046	2.8074	2.8830	3.5859	2.8065	3.5203	2.7923	3.5144
C6	3.1712	2.5782	1.5600	2.5391	2.5491		2.7862	4.1598	3.5213	1.1050	2.7991	1.1033	2.8074	1.1046	3.5859	2.8830	3.5203	2.8065	3.5144	2.7923
H7	4.8409	3.5141	2.2118	1.1047	2.7862	2.7862		5.6905	3.1622	3.1622	3.7973	3.7973	2.5512	2.5512	5.1083	5.1083	3.7364	3.7364	1.7865	1.7865
H8	1.1042	2.1929	3.5959	4.7276	4.1598	4.1598	5.6905		4.2788	4.2788	3.9058	3.9058	5.2269	5.2269	1.7787	1.7787	2.5009	2.5009	4.8660	4.8660
H9	3.4699	2.8050	2.2111	2.8058	1.1050	3.5213	3.1622	4.2788		4.3852	1.7865	3.8179	1.7856	3.8272	3.0704	4.1532	2.5810	3.7988	2.6050	3.8236
H10	3.4699	2.8050	2.2111	2.8058	3.5213	1.1050	3.1622	4.2788	4.3852		3.8179	1.7865	3.8272	1.7856	4.1532	3.0704	3.7988	2.5810	3.8236	2.6050
H11	2.8883	2.8763	2.2187	3.5177	1.1033	2.7991	3.7973	3.9058	1.7865	3.8179		2.5961	1.7818	3.1558	2.3306	3.1721	3.2398	3.8853	3.8244	4.3891
H12	2.8883	2.8763	2.2187	3.5177	2.7991	1.1033	3.7973	3.9058	3.8179	1.7865	2.5961		3.1558	1.7818	3.1721	2.3306	3.8853	3.2398	4.3891	3.8244
H13	4.2036	3.5422	2.2058	2.7626	1.1046	2.8074	2.5512	5.2269	1.7856	3.8272	1.7818	3.1558		2.6131	3.9194	4.4746	3.7946	4.3621	3.1097	3.7866
H14	4.2036	3.5422	2.2058	2.7626	2.8074	1.1046	2.5512	5.2269	3.8272	1.7856	3.1558	1.7818	2.6131		4.4746	3.9194	4.3621	3.7946	3.7866	3.1097
H15	1.1034	2.2126	2.9558	4.3568	2.8830	3.5859	5.1083	1.7787	3.0704	4.1532	2.3306	3.1721	3.9194	4.4746		1.7836	2.5516	3.1098	4.5266	4.8659
H16	1.1034	2.2126	2.9558	4.3568	3.5859	2.8830	5.1083	1.7787	4.1532	3.0704	3.1721	2.3306	4.4746	3.9194	1.7836		3.1098	2.5516	4.8659	4.5266
H17	2.1769	1.1081	2.1847	2.7114	2.8065	3.5203	3.7364	2.5009	2.5810	3.7988	3.2398	3.8853	3.7946	4.3621	2.5516	3.1098		1.7717	2.4912	3.0612
H18	2.1769	1.1081	2.1847	2.7114	3.5203	2.8065	3.7364	2.5009	3.7988	2.5810	3.8853	3.2398	4.3621	3.7946	3.1098	2.5516	1.7717		3.0612	2.4912
H19	4.2520	2.7796	2.2131	1.1050	2.7923	3.5144	1.7865	4.8660	2.6050	3.8236	3.8244	4.3891	3.1097	3.7866	4.5266	4.8659	2.4912	3.0612		1.7865
H20	4.2520	2.7796	2.2131	1.1050	3.5144	2.7923	1.7865	4.8660	3.8236	2.6050	4.3891	3.8244	3.7866	3.1097	4.8659	4.5266	3.0612	2.4912	1.7865

picture of Butane, 2,2-dimethyl- state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	116.776	C1	C2	H17	108.812
C1	C2	H18	108.812	C2	C1	H8	110.280
C2	C1	H15	111.884	C2	C1	H16	111.884
C2	C3	C4	107.940	C2	C3	C5	110.766
C2	C3	C6	110.766	C3	C2	H17	107.896
C3	C2	H18	107.896	C3	C4	H7	110.953
C3	C4	H19	111.033	C3	C4	H20	111.033
C3	C5	H9	110.977	C3	C5	H11	111.686
C3	C5	H13	110.588	C3	C6	H10	110.977
C3	C6	H12	111.686	C3	C6	H14	110.588
C4	C3	C5	108.865	C4	C3	C6	108.865
C5	C3	C6	109.582	H7	C4	H19	107.899
H7	C4	H20	107.899	H8	C1	H15	107.362
H8	C1	H16	107.362	H9	C5	H11	108.000
H9	C5	H13	107.822	H10	C6	H12	108.000
H10	C6	H14	107.822	H11	C5	H13	107.610
H12	C6	H14	107.610	H15	C1	H16	107.849
H17	C2	H18	106.146	H19	C4	H20	107.881

Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at BLYP/6-31G Charges (e)

Number	Element	Mulliken
1	C	-0.378
2	C	-0.188
3	C	0.096
4	C	-0.359
5	C	-0.364
6	C	-0.364
7	H	0.109
8	H	0.114
9	H	0.110
10	H	0.110
11	H	0.115
12	H	0.115
13	H	0.110
14	H	0.110
15	H	0.121
16	H	0.121
17	H	0.100
18	H	0.100
19	H	0.110
20	H	0.110

Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)

	x	y	z	Total
	0.000	-0.043	0.000	0.043
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-41.945	-0.190	0.000
y	-0.190	-41.981	0.000
z	0.000	0.000	-41.887

Traceless
	x	y	z
x	-0.012	-0.190	0.000
y	-0.190	-0.065	0.000
z	0.000	0.000	0.076

Polar
3z²-r²	0.152
x²-y²	0.035
xy	-0.190
xz	0.000
yz	0.000

Polarizabilities
Components of the polarizability tensor.
Units are Å³ (Angstrom cubed)
Change units.

	x	y	z
x	0.000	0.000	0.000
y	0.000	0.000	0.000
z	0.000	0.000	0.000

<r²> (average value of r²) Å²

<r²>	201.529
(<r²>)^1/2	14.196

All results from a given calculation for C₆H₁₄ (Butane, 2,2-dimethyl-)

using model chemistry: BLYP/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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All results from a given calculation for C6H14 (Butane, 2,2-dimethyl-)

using model chemistry: BLYP/6-31G

States and conformations

All results from a given calculation for C₆H₁₄ (Butane, 2,2-dimethyl-)