CCCBDB calculation results Page

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

Energy calculated at B3LYP/CEP-31G*

	hartrees
Energy at 0K	-42.331064
Energy at 298.15K	-42.346097
Nuclear repulsion energy	151.598713

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/CEP-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3109	3002	90.52
2	A'	3102	2995	168.01
3	A'	3099	2993	27.23
4	A'	3091	2985	1.06
5	A'	3044	2939	25.05
6	A'	3033	2929	18.41
7	A'	3023	2919	52.58
8	A'	3015	2912	33.89
9	A'	1523	1471	11.61
10	A'	1513	1462	7.54
11	A'	1511	1459	7.80
12	A'	1492	1441	0.08
13	A'	1481	1431	0.15
14	A'	1431	1382	4.95
15	A'	1414	1365	5.69
16	A'	1404	1356	6.12
17	A'	1366	1320	0.06
18	A'	1273	1229	6.96
19	A'	1230	1188	10.54
20	A'	1087	1050	2.37
21	A'	1024	989	2.42
22	A'	1002	967	4.52
23	A'	930	898	1.16
24	A'	873	843	0.20
25	A'	702	678	0.32
26	A'	471	455	0.47
27	A'	398	384	0.03
28	A'	348	336	0.02
29	A'	279	270	0.00
30	A'	253	245	0.02
31	A"	3116	3009	64.50
32	A"	3101	2995	66.86
33	A"	3094	2988	29.58
34	A"	3090	2984	0.02
35	A"	3053	2948	20.94
36	A"	3027	2923	50.77
37	A"	1517	1465	0.05
38	A"	1505	1453	12.11
39	A"	1490	1439	0.29
40	A"	1484	1433	0.26
41	A"	1403	1355	9.25
42	A"	1329	1283	1.56
43	A"	1238	1195	3.40
44	A"	1095	1058	0.45
45	A"	992	958	0.89
46	A"	950	917	0.03
47	A"	933	901	0.39
48	A"	770	744	3.89
49	A"	408	394	0.00
50	A"	329	318	0.01
51	A"	292	282	0.00
52	A"	252	243	0.00
53	A"	216	208	0.00
54	A"	94	90	0.00

Unscaled Zero Point Vibrational Energy (zpe) 41148.2 cm^-1
Scaled (by 0.9657) Zero Point Vibrational Energy (zpe) 39736.8 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/CEP-31G*

A	B	C
0.14014	0.08123	0.08096

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

Geometric Data calculated at B3LYP/CEP-31G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.058	-2.207	0.000
C2	0.846	-0.872	0.000
C3	0.000	0.440	0.000
C4	0.983	1.643	0.000
C5	-0.892	0.525	1.268
C6	-0.892	0.525	-1.268
H7	0.438	2.604	0.000
H8	0.758	-3.062	0.000
H9	-0.285	0.444	2.188
H10	-0.285	0.444	-2.188
H11	-1.650	-0.277	1.291
H12	-1.650	-0.277	-1.291
H13	-1.430	1.489	1.303
H14	-1.430	1.489	-1.303
H15	-0.584	-2.306	0.892
H16	-0.584	-2.306	-0.892
H17	1.511	-0.854	0.884
H18	1.511	-0.854	-0.884
H19	1.635	1.626	0.892
H20	1.635	1.626	-0.892

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		1.5501	2.6475	3.9592	3.1575	3.1575	4.8259	1.1047	3.4541	3.4541	2.8819	2.8819	4.1920	4.1920	1.1039	1.1039	2.1732	2.1732	4.2389	4.2389
C2	1.5501		1.5610	2.5185	2.5647	2.5647	3.4998	2.1918	2.7927	2.7927	2.8720	2.8720	3.5288	3.5288	2.2134	2.2134	1.1069	1.1069	2.7667	2.7667
C3	2.6475	1.5610		1.5532	1.5525	1.5525	2.2080	3.5829	2.2069	2.2069	2.2141	2.2141	2.2008	2.2008	2.9461	2.9461	2.1775	2.1775	2.2076	2.2076
C4	3.9592	2.5185	1.5532		2.5244	2.5244	1.1047	4.7102	2.7992	2.7992	3.5048	3.5048	2.7463	2.7463	4.3413	4.3413	2.7015	2.7015	1.1052	1.1052
C5	3.1575	2.5647	1.5525	2.5244		2.5359	2.7751	4.1461	1.1054	3.5101	1.1036	2.7862	1.1051	2.7984	2.8720	3.5740	2.7970	3.5084	2.7815	3.5017
C6	3.1575	2.5647	1.5525	2.5244	2.5359		2.7751	4.1461	3.5101	1.1054	2.7862	1.1036	2.7984	1.1051	3.5740	2.8720	3.5084	2.7970	3.5017	2.7815
H7	4.8259	3.4998	2.2080	1.1047	2.7751	2.7751		5.6750	3.1592	3.1592	3.7852	3.7852	2.5358	2.5358	5.0943	5.0943	3.7276	3.7276	1.7848	1.7848
H8	1.1047	2.1918	3.5829	4.7102	4.1461	4.1461	5.6750		4.2619	4.2619	3.9006	3.9006	5.2149	5.2149	1.7797	1.7797	2.4947	2.4947	4.8515	4.8515
H9	3.4541	2.7927	2.2069	2.7992	1.1054	3.5101	3.1592	4.2619		4.3768	1.7855	3.8058	1.7852	3.8203	3.0545	4.1401	2.5714	3.7887	2.6006	3.8175
H10	3.4541	2.7927	2.2069	2.7992	3.5101	1.1054	3.1592	4.2619	4.3768		3.8058	1.7855	3.8203	1.7852	4.1401	3.0545	3.7887	2.5714	3.8175	2.6006
H11	2.8819	2.8720	2.2141	3.5048	1.1036	2.7862	3.7852	3.9006	1.7855	3.8058		2.5810	1.7803	3.1459	2.3260	3.1648	3.2389	3.8802	3.8167	4.3787
H12	2.8819	2.8720	2.2141	3.5048	2.7862	1.1036	3.7852	3.9006	3.8058	1.7855	2.5810		3.1459	1.7803	3.1648	2.3260	3.8802	3.2389	4.3787	3.8167
H13	4.1920	3.5288	2.2008	2.7463	1.1051	2.7984	2.5358	5.2149	1.7852	3.8203	1.7803	3.1459		2.6065	3.9101	4.4655	3.7838	4.3506	3.0949	3.7722
H14	4.1920	3.5288	2.2008	2.7463	2.7984	1.1051	2.5358	5.2149	3.8203	1.7852	3.1459	1.7803	2.6065		4.4655	3.9101	4.3506	3.7838	3.7722	3.0949
H15	1.1039	2.2134	2.9461	4.3413	2.8720	3.5740	5.0943	1.7797	3.0545	4.1401	2.3260	3.1648	3.9101	4.4655		1.7845	2.5493	3.1073	4.5146	4.8545
H16	1.1039	2.2134	2.9461	4.3413	3.5740	2.8720	5.0943	1.7797	4.1401	3.0545	3.1648	2.3260	4.4655	3.9101	1.7845		3.1073	2.5493	4.8545	4.5146
H17	2.1732	1.1069	2.1775	2.7015	2.7970	3.5084	3.7276	2.4947	2.5714	3.7887	3.2389	3.8802	3.7838	4.3506	2.5493	3.1073		1.7690	2.4829	3.0531
H18	2.1732	1.1069	2.1775	2.7015	3.5084	2.7970	3.7276	2.4947	3.7887	2.5714	3.8802	3.2389	4.3506	3.7838	3.1073	2.5493	1.7690		3.0531	2.4829
H19	4.2389	2.7667	2.2076	1.1052	2.7815	3.5017	1.7848	4.8515	2.6006	3.8175	3.8167	4.3787	3.0949	3.7722	4.5146	4.8545	2.4829	3.0531		1.7844
H20	4.2389	2.7667	2.2076	1.1052	3.5017	2.7815	1.7848	4.8515	3.8175	2.6006	4.3787	3.8167	3.7722	3.0949	4.8545	4.5146	3.0531	2.4829	1.7844

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	116.634	C1	C2	H17	108.608
C1	C2	H18	108.608	C2	C1	H8	110.167
C2	C1	H15	111.921	C2	C1	H16	111.921
C2	C3	C4	107.939	C2	C3	C5	110.919
C2	C3	C6	110.919	C3	C2	H17	108.206
C3	C2	H18	108.206	C3	C4	H7	111.219
C3	C4	H19	111.160	C3	C4	H20	111.160
C3	C5	H9	111.149	C3	C5	H11	111.824
C3	C5	H13	110.683	C3	C6	H10	111.149
C3	C6	H12	111.824	C3	C6	H14	110.683
C4	C3	C5	108.744	C4	C3	C6	108.744
C5	C3	C6	109.510	H7	C4	H19	107.732
H7	C4	H20	107.732	H8	C1	H15	107.379
H8	C1	H16	107.379	H9	C5	H11	107.858
H9	C5	H13	107.725	H10	C6	H12	107.858
H10	C6	H14	107.725	H11	C5	H13	107.419
H12	C6	H14	107.419	H15	C1	H16	107.857
H17	C2	H18	106.086	H19	C4	H20	107.666

Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/CEP-31G* Charges (e)

Number	Element	Mulliken
1	C	-0.453
2	C	-0.328
3	C	0.335
4	C	-0.544
5	C	-0.566
6	C	-0.566
7	H	0.167
8	H	0.165
9	H	0.154
10	H	0.154
11	H	0.161
12	H	0.161
13	H	0.153
14	H	0.153
15	H	0.145
16	H	0.145
17	H	0.134
18	H	0.134
19	H	0.148
20	H	0.148

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

	x	y	z	Total
	0.081	-0.010	0.000	0.082
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-41.276	-0.468	0.000
y	-0.468	-41.564	0.000
z	0.000	0.000	-41.141

Traceless
	x	y	z
x	0.076	-0.468	0.000
y	-0.468	-0.356	0.000
z	0.000	0.000	0.280

Polar
3z²-r²	0.559
x²-y²	0.288
xy	-0.468
xz	0.000
yz	0.000

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

	x	y	z
x	10.391	-0.148	0.001
y	-0.148	9.252	0.003
z	0.001	0.003	9.261

<r²> (average value of r²) Å²

<r²>	168.699
(<r²>)^1/2	12.988

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

using model chemistry: B3LYP/CEP-31G*

States and conformations

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