CCCBDB calculation results Page

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

Energy calculated at B3LYP/CEP-121G

	hartrees
Energy at 0K	-42.292269
Energy at 298.15K	-42.307403
Nuclear repulsion energy	151.394918

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-121G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3072	2993	90.91
2	A'	3063	2985	180.78
3	A'	3060	2982	29.86
4	A'	3050	2972	0.57
5	A'	2989	2913	21.13
6	A'	2979	2903	27.48
7	A'	2966	2891	65.07
8	A'	2960	2884	35.98
9	A'	1540	1501	14.55
10	A'	1533	1494	9.73
11	A'	1530	1491	7.69
12	A'	1513	1475	0.05
13	A'	1504	1466	0.15
14	A'	1444	1407	4.08
15	A'	1431	1394	13.26
16	A'	1416	1379	8.53
17	A'	1376	1341	0.14
18	A'	1279	1246	4.51
19	A'	1241	1209	9.10
20	A'	1097	1069	2.75
21	A'	1029	1003	3.95
22	A'	1018	992	2.61
23	A'	933	909	0.78
24	A'	869	847	0.19
25	A'	694	676	0.32
26	A'	481	468	0.39
27	A'	403	393	0.03
28	A'	349	340	0.02
29	A'	269	262	0.04
30	A'	252	245	0.04
31	A"	3078	2999	64.33
32	A"	3063	2985	68.85
33	A"	3054	2976	31.34
34	A"	3050	2972	0.18
35	A"	3004	2927	21.82
36	A"	2970	2895	57.72
37	A"	1536	1497	0.10
38	A"	1525	1486	13.83
39	A"	1511	1472	0.12
40	A"	1505	1466	0.13
41	A"	1416	1380	12.86
42	A"	1336	1302	1.60
43	A"	1249	1218	2.64
44	A"	1107	1079	0.38
45	A"	1006	980	0.91
46	A"	967	943	0.01
47	A"	936	912	0.03
48	A"	792	772	2.86
49	A"	415	404	0.02
50	A"	329	321	0.01
51	A"	278	271	0.00
52	A"	241	235	0.00
53	A"	207	201	0.00
54	A"	92	90	0.01

Unscaled Zero Point Vibrational Energy (zpe) 41002.2 cm^-1
Scaled (by 0.9745) Zero Point Vibrational Energy (zpe) 39956.7 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/CEP-121G

A	B	C
0.13931	0.08070	0.08041

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

Geometric Data calculated at B3LYP/CEP-121G

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.055	-2.215	0.000
C2	0.847	-0.879	0.000
C3	0.000	0.443	0.000
C4	0.992	1.648	0.000
C5	-0.896	0.529	1.273
C6	-0.896	0.529	-1.273
H7	0.449	2.604	0.000
H8	0.750	-3.066	0.000
H9	-0.290	0.443	2.188
H10	-0.290	0.443	-2.188
H11	-1.653	-0.267	1.292
H12	-1.653	-0.267	-1.292
H13	-1.425	1.492	1.309
H14	-1.425	1.492	-1.309
H15	-0.584	-2.312	0.888
H16	-0.584	-2.312	-0.888
H17	1.509	-0.860	0.882
H18	1.509	-0.860	-0.882
H19	1.639	1.626	0.889
H20	1.639	1.626	-0.889

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		1.5522	2.6589	3.9745	3.1706	3.1706	4.8353	1.0990	3.4593	3.4593	2.8949	2.8949	4.2006	4.2006	1.0982	1.0982	2.1737	2.1737	4.2488	4.2488
C2	1.5522		1.5705	2.5314	2.5767	2.5767	3.5064	2.1892	2.7973	2.7973	2.8792	2.8792	3.5351	3.5351	2.2107	2.2107	1.1027	1.1027	2.7743	2.7743
C3	2.6589	1.5705		1.5601	1.5591	1.5591	2.2071	3.5892	2.2067	2.2067	2.2146	2.2146	2.2009	2.2009	2.9536	2.9536	2.1800	2.1800	2.2080	2.2080
C4	3.9745	2.5314	1.5601		2.5369	2.5369	1.0998	4.7205	2.8072	2.8072	3.5109	3.5109	2.7529	2.7529	4.3535	4.3535	2.7081	2.7081	1.1000	1.1000
C5	3.1706	2.5767	1.5591	2.5369		2.5466	2.7818	4.1538	1.1001	3.5145	1.0982	2.7903	1.0996	2.8068	2.8840	3.5832	2.8040	3.5147	2.7884	3.5078
C6	3.1706	2.5767	1.5591	2.5369	2.5466		2.7818	4.1538	3.5145	1.1001	2.7903	1.0982	2.8068	1.0996	3.5832	2.8840	3.5147	2.8040	3.5078	2.7884
H7	4.8353	3.5064	2.2071	1.0998	2.7818	2.7818		5.6789	3.1630	3.1630	3.7855	3.7855	2.5424	2.5424	5.1019	5.1019	3.7286	3.7286	1.7784	1.7784
H8	1.0990	2.1892	3.5892	4.7205	4.1538	4.1538	5.6789		4.2639	4.2639	3.9088	3.9088	5.2175	5.2175	1.7707	1.7707	2.4943	2.4943	4.8582	4.8582
H9	3.4593	2.7973	2.2067	2.8072	1.1001	3.5145	3.1630	4.2639		4.3752	1.7783	3.8035	1.7777	3.8233	3.0604	4.1394	2.5763	3.7884	2.6089	3.8193
H10	3.4593	2.7973	2.2067	2.8072	3.5145	1.1001	3.1630	4.2639	4.3752		3.8035	1.7783	3.8233	1.7777	4.1394	3.0604	3.7884	2.5763	3.8193	2.6089
H11	2.8949	2.8792	2.2146	3.5109	1.0982	2.7903	3.7855	3.9088	1.7783	3.8035		2.5837	1.7734	3.1482	2.3431	3.1746	3.2425	3.8819	3.8182	4.3788
H12	2.8949	2.8792	2.2146	3.5109	2.7903	1.0982	3.7855	3.9088	3.8035	1.7783	2.5837		3.1482	1.7734	3.1746	2.3431	3.8819	3.2425	4.3788	3.8182
H13	4.2006	3.5351	2.2009	2.7529	1.0996	2.8068	2.5424	5.2175	1.7777	3.8233	1.7734	3.1482		2.6187	3.9189	4.4730	3.7842	4.3517	3.0952	3.7733
H14	4.2006	3.5351	2.2009	2.7529	2.8068	1.0996	2.5424	5.2175	3.8233	1.7777	3.1482	1.7734	2.6187		4.4730	3.9189	4.3517	3.7842	3.7733	3.0952
H15	1.0982	2.2107	2.9536	4.3535	2.8840	3.5832	5.1019	1.7707	3.0604	4.1394	2.3431	3.1746	3.9189	4.4730		1.7756	2.5470	3.1012	4.5224	4.8590
H16	1.0982	2.2107	2.9536	4.3535	3.5832	2.8840	5.1019	1.7707	4.1394	3.0604	3.1746	2.3431	4.4730	3.9189	1.7756		3.1012	2.5470	4.8590	4.5224
H17	2.1737	1.1027	2.1800	2.7081	2.8040	3.5147	3.7286	2.4943	2.5763	3.7884	3.2425	3.8819	3.7842	4.3517	2.5470	3.1012		1.7632	2.4897	3.0552
H18	2.1737	1.1027	2.1800	2.7081	3.5147	2.8040	3.7286	2.4943	3.7884	2.5763	3.8819	3.2425	4.3517	3.7842	3.1012	2.5470	1.7632		3.0552	2.4897
H19	4.2488	2.7743	2.2080	1.1000	2.7884	3.5078	1.7784	4.8582	2.6089	3.8193	3.8182	4.3788	3.0952	3.7733	4.5224	4.8590	2.4897	3.0552		1.7785
H20	4.2488	2.7743	2.2080	1.1000	3.5078	2.7884	1.7784	4.8582	3.8193	2.6089	4.3788	3.8182	3.7733	3.0952	4.8590	4.5224	3.0552	2.4897	1.7785

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	116.738	C1	C2	H17	108.734
C1	C2	H18	108.734	C2	C1	H8	110.154
C2	C1	H15	111.901	C2	C1	H16	111.901
C2	C3	C4	107.918	C2	C3	C5	110.835
C2	C3	C6	110.835	C3	C2	H17	107.991
C3	C2	H18	107.991	C3	C4	H7	110.972
C3	C4	H19	111.026	C3	C4	H20	111.026
C3	C5	H9	110.987	C3	C5	H11	111.725
C3	C5	H13	110.559	C3	C6	H10	110.987
C3	C6	H12	111.725	C3	C6	H14	110.559
C4	C3	C5	108.842	C4	C3	C6	108.842
C5	C3	C6	109.511	H7	C4	H19	107.896
H7	C4	H20	107.896	H8	C1	H15	107.392
H8	C1	H16	107.392	H9	C5	H11	107.989
H9	C5	H13	107.834	H10	C6	H12	107.989
H10	C6	H14	107.834	H11	C5	H13	107.588
H12	C6	H14	107.588	H15	C1	H16	107.887
H17	C2	H18	106.158	H19	C4	H20	107.883

Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/CEP-121G Charges (e)

Number	Element	Mulliken
1	C	-0.511
2	C	-0.228
3	C	0.371
4	C	-0.512
5	C	-0.535
6	C	-0.535
7	H	0.140
8	H	0.143
9	H	0.140
10	H	0.140
11	H	0.146
12	H	0.146
13	H	0.138
14	H	0.138
15	H	0.148
16	H	0.148
17	H	0.123
18	H	0.123
19	H	0.140
20	H	0.140

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

	x	y	z	Total
	0.018	-0.055	0.000	0.058
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-42.599	-0.290	0.000
y	-0.290	-42.661	0.000
z	0.000	0.000	-42.467

Traceless
	x	y	z
x	-0.035	-0.290	0.000
y	-0.290	-0.128	0.000
z	0.000	0.000	0.162

Polar
3z²-r²	0.325
x²-y²	0.062
xy	-0.290
xz	0.000
yz	0.000

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

	x	y	z
x	11.365	0.032	0.002
y	0.032	10.401	-0.000
z	0.002	-0.000	10.395

<r²> (average value of r²) Å²

<r²>	170.135
(<r²>)^1/2	13.044

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

using model chemistry: B3LYP/CEP-121G

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-121G

States and conformations

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