CCCBDB calculation results Page

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

Energy calculated at B3LYP/SDD

	hartrees
Energy at 0K	-237.045303
Energy at 298.15K	-237.060373
Nuclear repulsion energy	263.670544

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 B3LYP/SDD

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3129	3008	83.92
2	A'	3121	3000	177.15
3	A'	3118	2998	8.20
4	A'	3110	2990	1.69
5	A'	3042	2925	21.28
6	A'	3033	2916	20.17
7	A'	3022	2905	55.79
8	A'	3017	2900	34.07
9	A'	1541	1482	18.96
10	A'	1535	1476	14.45
11	A'	1530	1471	12.34
12	A'	1514	1456	0.16
13	A'	1506	1447	0.21
14	A'	1449	1393	5.54
15	A'	1437	1382	22.79
16	A'	1421	1366	13.88
17	A'	1382	1328	1.20
18	A'	1294	1244	7.80
19	A'	1252	1204	10.83
20	A'	1104	1062	4.41
21	A'	1045	1005	7.02
22	A'	1025	986	4.33
23	A'	943	906	1.96
24	A'	881	847	0.39
25	A'	705	678	0.45
26	A'	486	467	1.01
27	A'	408	393	0.05
28	A'	354	341	0.10
29	A'	268	258	0.01
30	A'	254	244	0.05
31	A"	3135	3014	61.01
32	A"	3121	3000	58.58
33	A"	3112	2992	31.37
34	A"	3108	2988	0.35
35	A"	3064	2945	20.83
36	A"	3026	2909	49.03
37	A"	1537	1478	0.04
38	A"	1525	1466	19.67
39	A"	1512	1454	0.52
40	A"	1506	1447	0.28
41	A"	1422	1367	21.16
42	A"	1343	1291	2.90
43	A"	1259	1210	3.44
44	A"	1110	1067	1.26
45	A"	1013	974	1.41
46	A"	972	934	0.01
47	A"	945	909	0.45
48	A"	797	766	5.72
49	A"	419	403	0.06
50	A"	332	319	0.01
51	A"	278	268	0.00
52	A"	238	229	0.00
53	A"	195	188	0.00
54	A"	93	89	0.00

Unscaled Zero Point Vibrational Energy (zpe) 41494.5 cm^-1
Scaled (by 0.9613) Zero Point Vibrational Energy (zpe) 39888.7 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 B3LYP/SDD

A	B	C
0.14066	0.08162	0.08134

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

Geometric Data calculated at B3LYP/SDD

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.033	-2.202	0.000
C2	0.833	-0.881	0.000
C3	0.000	0.439	0.000
C4	0.993	1.632	0.000
C5	-0.890	0.527	1.267
C6	-0.890	0.527	-1.267
H7	0.457	2.591	0.000
H8	0.717	-3.062	0.000
H9	-0.286	0.439	2.180
H10	-0.286	0.439	-2.180
H11	-1.649	-0.266	1.285
H12	-1.649	-0.266	-1.285
H13	-1.417	1.491	1.302
H14	-1.417	1.491	-1.302
H15	-0.606	-2.291	0.887
H16	-0.606	-2.291	-0.887
H17	1.494	-0.869	0.881
H18	1.494	-0.869	-0.881
H19	1.640	1.607	0.888
H20	1.640	1.607	-0.888

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		1.5443	2.6408	3.9519	3.1473	3.1473	4.8116	1.0984	3.4398	3.4398	2.8685	2.8685	4.1758	4.1758	1.0973	1.0973	2.1657	2.1657	4.2281	4.2281
C2	1.5443		1.5609	2.5178	2.5610	2.5610	3.4924	2.1834	2.7839	2.7839	2.8618	2.8618	3.5195	3.5195	2.2016	2.2016	1.1019	1.1019	2.7621	2.7621
C3	2.6408	1.5609		1.5522	1.5507	1.5507	2.2003	3.5728	2.1989	2.1989	2.2057	2.2057	2.1934	2.1934	2.9336	2.9336	2.1723	2.1723	2.2007	2.2007
C4	3.9519	2.5178	1.5522		2.5241	2.5241	1.0988	4.7012	2.7947	2.7947	3.4971	3.4971	2.7429	2.7429	4.3281	4.3281	2.6980	2.6980	1.0992	1.0992
C5	3.1473	2.5610	1.5507	2.5241		2.5330	2.7710	4.1312	1.0992	3.5006	1.0974	2.7773	1.0988	2.7938	2.8578	3.5584	2.7899	3.4998	2.7769	3.4945
C6	3.1473	2.5610	1.5507	2.5241	2.5330		2.7710	4.1312	3.5006	1.0992	2.7773	1.0974	2.7938	1.0988	3.5584	2.8578	3.4998	2.7899	3.4945	2.7769
H7	4.8116	3.4924	2.2003	1.0988	2.7710	2.7710		5.6583	3.1519	3.1519	3.7744	3.7744	2.5333	2.5333	5.0746	5.0746	3.7176	3.7176	1.7767	1.7767
H8	1.0984	2.1834	3.5728	4.7012	4.1312	4.1312	5.6583		4.2445	4.2445	3.8812	3.8812	5.1938	5.1938	1.7697	1.7697	2.4880	2.4880	4.8407	4.8407
H9	3.4398	2.7839	2.1989	2.7947	1.0992	3.5006	3.1519	4.2445		4.3606	1.7767	3.7898	1.7765	3.8097	3.0381	4.1193	2.5626	3.7754	2.5962	3.8062
H10	3.4398	2.7839	2.1989	2.7947	3.5006	1.0992	3.1519	4.2445	4.3606		3.7898	1.7767	3.8097	1.7765	4.1193	3.0381	3.7754	2.5626	3.8062	2.5962
H11	2.8685	2.8618	2.2057	3.4971	1.0974	2.7773	3.7744	3.8812	1.7767	3.7898		2.5697	1.7722	3.1359	2.3123	3.1475	3.2256	3.8646	3.8051	4.3640
H12	2.8685	2.8618	2.2057	3.4971	2.7773	1.0974	3.7744	3.8812	3.7898	1.7767	2.5697		3.1359	1.7722	3.1475	2.3123	3.8646	3.2256	4.3640	3.8051
H13	4.1758	3.5195	2.1934	2.7429	1.0988	2.7938	2.5333	5.1938	1.7765	3.8097	1.7722	3.1359		2.6047	3.8902	4.4448	3.7709	4.3372	3.0869	3.7625
H14	4.1758	3.5195	2.1934	2.7429	2.7938	1.0988	2.5333	5.1938	3.8097	1.7765	3.1359	1.7722	2.6047		4.4448	3.8902	4.3372	3.7709	3.7625	3.0869
H15	1.0973	2.2016	2.9336	4.3281	2.8578	3.5584	5.0746	1.7697	3.0381	4.1193	2.3123	3.1475	3.8902	4.4448		1.7747	2.5369	3.0926	4.4986	4.8364
H16	1.0973	2.2016	2.9336	4.3281	3.5584	2.8578	5.0746	1.7697	4.1193	3.0381	3.1475	2.3123	4.4448	3.8902	1.7747		3.0926	2.5369	4.8364	4.4986
H17	2.1657	1.1019	2.1723	2.6980	2.7899	3.4998	3.7176	2.4880	2.5626	3.7754	3.2256	3.8646	3.7709	4.3372	2.5369	3.0926		1.7629	2.4795	3.0463
H18	2.1657	1.1019	2.1723	2.6980	3.4998	2.7899	3.7176	2.4880	3.7754	2.5626	3.8646	3.2256	4.3372	3.7709	3.0926	2.5369	1.7629		3.0463	2.4795
H19	4.2281	2.7621	2.2007	1.0992	2.7769	3.4945	1.7767	4.8407	2.5962	3.8062	3.8051	4.3640	3.0869	3.7625	4.4986	4.8364	2.4795	3.0463		1.7766
H20	4.2281	2.7621	2.2007	1.0992	3.4945	2.7769	1.7767	4.8407	3.8062	2.5962	4.3640	3.8051	3.7625	3.0869	4.8364	4.4986	3.0463	2.4795	1.7766

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	116.524	C1	C2	H17	108.704
C1	C2	H18	108.704	C2	C1	H8	110.282
C2	C1	H15	111.799	C2	C1	H16	111.799
C2	C3	C4	107.958	C2	C3	C5	110.783
C2	C3	C6	110.783	C3	C2	H17	108.096
C3	C2	H18	108.096	C3	C4	H7	111.035
C3	C4	H19	111.046	C3	C4	H20	111.046
C3	C5	H9	111.011	C3	C5	H11	111.663
C3	C5	H13	110.599	C3	C6	H10	111.011
C3	C6	H12	111.663	C3	C6	H14	110.599
C4	C3	C5	108.872	C4	C3	C6	108.872
C5	C3	C6	109.518	H7	C4	H19	107.868
H7	C4	H20	107.868	H8	C1	H15	107.411
H8	C1	H16	107.411	H9	C5	H11	107.970
H9	C5	H13	107.844	H10	C6	H12	107.970
H10	C6	H14	107.844	H11	C5	H13	107.595
H12	C6	H14	107.595	H15	C1	H16	107.932
H17	C2	H18	106.251	H19	C4	H20	107.828

Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/SDD Charges (e)

Number	Element	Mulliken
1	C	-0.684
2	C	-0.316
3	C	0.374
4	C	-0.675
5	C	-0.686
6	C	-0.686
7	H	0.191
8	H	0.195
9	H	0.190
10	H	0.190
11	H	0.198
12	H	0.198
13	H	0.189
14	H	0.189
15	H	0.204
16	H	0.204
17	H	0.170
18	H	0.170
19	H	0.191
20	H	0.191

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

	x	y	z	Total
	0.066	-0.015	0.000	0.067
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-41.369	-0.353	0.000
y	-0.353	-41.547	0.000
z	0.000	0.000	-41.270

Traceless
	x	y	z
x	0.040	-0.353	0.000
y	-0.353	-0.228	0.000
z	0.000	0.000	0.188

Polar
3z²-r²	0.376
x²-y²	0.178
xy	-0.353
xz	0.000
yz	0.000

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

	x	y	z
x	10.023	-0.031	0.000
y	-0.031	9.092	0.000
z	0.000	0.000	9.105

<r²> (average value of r²) Å²

<r²>	198.975
(<r²>)^1/2	14.106

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

using model chemistry: B3LYP/SDD

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: B3LYP/SDD

States and conformations

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