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	-42.274247
Energy at 298.15K	-42.289303
Nuclear repulsion energy	151.052376

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'	3116	3018	111.40
2	A'	3108	3010	238.26
3	A'	3105	3007	11.63
4	A'	3096	2999	2.20
5	A'	3035	2939	28.54
6	A'	3024	2929	25.45
7	A'	3013	2918	70.25
8	A'	3007	2912	39.38
9	A'	1531	1483	15.07
10	A'	1524	1476	11.91
11	A'	1520	1472	10.20
12	A'	1505	1457	0.14
13	A'	1494	1447	0.18
14	A'	1441	1396	5.50
15	A'	1426	1381	15.19
16	A'	1414	1369	8.92
17	A'	1376	1332	0.67
18	A'	1287	1246	8.61
19	A'	1244	1205	11.45
20	A'	1097	1062	3.85
21	A'	1036	1003	5.06
22	A'	1017	985	4.85
23	A'	937	907	1.54
24	A'	875	847	0.26
25	A'	697	675	0.37
26	A'	478	462	0.75
27	A'	401	388	0.01
28	A'	349	338	0.05
29	A'	272	263	0.00
30	A'	253	245	0.04
31	A"	3123	3024	88.73
32	A"	3108	3010	90.70
33	A"	3099	3001	24.90
34	A"	3095	2997	0.00
35	A"	3054	2957	23.18
36	A"	3017	2922	63.12
37	A"	1526	1478	0.00
38	A"	1515	1467	15.97
39	A"	1502	1455	0.63
40	A"	1495	1448	0.22
41	A"	1414	1369	15.17
42	A"	1337	1295	3.29
43	A"	1250	1211	3.63
44	A"	1106	1071	0.94
45	A"	1005	974	1.58
46	A"	965	935	0.02
47	A"	940	910	0.34
48	A"	788	763	5.08
49	A"	411	398	0.01
50	A"	328	318	0.01
51	A"	282	273	0.00
52	A"	243	236	0.00
53	A"	209	202	0.00
54	A"	92	90	0.00

Unscaled Zero Point Vibrational Energy (zpe) 41289.2 cm^-1
Scaled (by 0.9684) Zero Point Vibrational Energy (zpe) 39984.5 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
0.13884	0.08052	0.08025

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	0.059	-2.215	0.000
C2	0.853	-0.876	0.000
C3	0.000	0.443	0.000
C4	0.987	1.655	0.000
C5	-0.897	0.524	1.275
C6	-0.897	0.524	-1.275
H7	0.438	2.614	0.000
H8	0.756	-3.073	0.000
H9	-0.288	0.442	2.194
H10	-0.288	0.442	-2.194
H11	-1.653	-0.280	1.294
H12	-1.653	-0.280	-1.294
H13	-1.435	1.490	1.310
H14	-1.435	1.490	-1.310
H15	-0.584	-2.311	0.893
H16	-0.584	-2.311	-0.893
H17	1.517	-0.856	0.887
H18	1.517	-0.856	-0.887
H19	1.637	1.636	0.894
H20	1.637	1.636	-0.894

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		1.5571	2.6588	3.9797	3.1694	3.1694	4.8440	1.1053	3.4636	3.4636	2.8895	2.8895	4.2039	4.2039	1.1042	1.1042	2.1820	2.1820	4.2569	4.2569
C2	1.5571		1.5709	2.5343	2.5789	2.5789	3.5146	2.1993	2.8026	2.8026	2.8827	2.8827	3.5423	3.5423	2.2180	2.2180	1.1080	1.1080	2.7790	2.7790
C3	2.6588	1.5709		1.5626	1.5612	1.5612	2.2146	3.5964	2.2131	2.2131	2.2200	2.2200	2.2069	2.2069	2.9528	2.9528	2.1853	2.1853	2.2141	2.2141
C4	3.9797	2.5343	1.5626		2.5401	2.5401	1.1052	4.7336	2.8124	2.8124	3.5191	3.5191	2.7581	2.7581	4.3572	4.3572	2.7150	2.7150	1.1056	1.1056
C5	3.1694	2.5789	1.5612	2.5401		2.5502	2.7880	4.1594	1.1058	3.5234	1.1039	2.7958	1.1055	2.8112	2.8776	3.5826	2.8081	3.5225	2.7936	3.5159
C6	3.1694	2.5789	1.5612	2.5401	2.5502		2.7880	4.1594	3.5234	1.1058	2.7958	1.1039	2.8112	1.1055	3.5826	2.8776	3.5225	2.8081	3.5159	2.7936
H7	4.8440	3.5146	2.2146	1.1052	2.7880	2.7880		5.6960	3.1713	3.1713	3.7971	3.7971	2.5468	2.5468	5.1078	5.1078	3.7406	3.7406	1.7873	1.7873
H8	1.1053	2.1993	3.5964	4.7336	4.1594	4.1594	5.6960		4.2734	4.2734	3.9087	3.9087	5.2282	5.2282	1.7813	1.7813	2.5065	2.5065	4.8735	4.8735
H9	3.4636	2.8026	2.2131	2.8124	1.1058	3.5234	3.1713	4.2734		4.3885	1.7877	3.8144	1.7875	3.8329	3.0590	4.1467	2.5795	3.7995	2.6121	3.8297
H10	3.4636	2.8026	2.2131	2.8124	3.5234	1.1058	3.1713	4.2734	4.3885		3.8144	1.7877	3.8329	1.7875	4.1467	3.0590	3.7995	2.5795	3.8297	2.6121
H11	2.8895	2.8827	2.2200	3.5191	1.1039	2.7958	3.7971	3.9087	1.7877	3.8144		2.5872	1.7829	3.1554	2.3296	3.1699	3.2478	3.8906	3.8283	4.3909
H12	2.8895	2.8827	2.2200	3.5191	2.7958	1.1039	3.7971	3.9087	3.8144	1.7877	2.5872		3.1554	1.7829	3.1699	2.3296	3.8906	3.2478	4.3909	3.8283
H13	4.2039	3.5423	2.2069	2.7581	1.1055	2.8112	2.5468	5.2282	1.7875	3.8329	1.7829	3.1554		2.6197	3.9165	4.4741	3.7943	4.3637	3.1038	3.7836
H14	4.2039	3.5423	2.2069	2.7581	2.8112	1.1055	2.5468	5.2282	3.8329	1.7875	3.1554	1.7829	2.6197		4.4741	3.9165	4.3637	3.7943	3.7836	3.1038
H15	1.1042	2.2180	2.9528	4.3572	2.8776	3.5826	5.1078	1.7813	3.0590	4.1467	2.3296	3.1699	3.9165	4.4741		1.7860	2.5553	3.1140	4.5283	4.8680
H16	1.1042	2.2180	2.9528	4.3572	3.5826	2.8776	5.1078	1.7813	4.1467	3.0590	3.1699	2.3296	4.4741	3.9165	1.7860		3.1140	2.5553	4.8680	4.5283
H17	2.1820	1.1080	2.1853	2.7150	2.8081	3.5225	3.7406	2.5065	2.5795	3.7995	3.2478	3.8906	3.7943	4.3637	2.5553	3.1140		1.7734	2.4947	3.0648
H18	2.1820	1.1080	2.1853	2.7150	3.5225	2.8081	3.7406	2.5065	3.7995	2.5795	3.8906	3.2478	4.3637	3.7943	3.1140	2.5553	1.7734		3.0648	2.4947
H19	4.2569	2.7790	2.2141	1.1056	2.7936	3.5159	1.7873	4.8735	2.6121	3.8297	3.8283	4.3909	3.1038	3.7836	4.5283	4.8680	2.4947	3.0648		1.7873
H20	4.2569	2.7790	2.2141	1.1056	3.5159	2.7936	1.7873	4.8735	3.8297	2.6121	4.3909	3.8283	3.7836	3.1038	4.8680	4.5283	3.0648	2.4947	1.7873

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	116.424	C1	C2	H17	108.747
C1	C2	H18	108.747	C2	C1	H8	110.236
C2	C1	H15	111.776	C2	C1	H16	111.776
C2	C3	C4	107.951	C2	C3	C5	110.850
C2	C3	C6	110.850	C3	C2	H17	108.078
C3	C2	H18	108.078	C3	C4	H7	111.062
C3	C4	H19	110.998	C3	C4	H20	110.998
C3	C5	H9	111.006	C3	C5	H11	111.667
C3	C5	H13	110.537	C3	C6	H10	111.006
C3	C6	H12	111.667	C3	C6	H14	110.537
C4	C3	C5	108.805	C4	C3	C6	108.805
C5	C3	C6	109.519	H7	C4	H19	107.892
H7	C4	H20	107.892	H8	C1	H15	107.453
H8	C1	H16	107.453	H9	C5	H11	108.006
H9	C5	H13	107.867	H10	C6	H12	108.006
H10	C6	H14	107.867	H11	C5	H13	107.603
H12	C6	H14	107.603	H15	C1	H16	107.947
H17	C2	H18	106.314	H19	C4	H20	107.857

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	-0.438
2	C	-0.292
3	C	0.307
4	C	-0.511
5	C	-0.529
6	C	-0.529
7	H	0.156
8	H	0.153
9	H	0.145
10	H	0.145
11	H	0.151
12	H	0.151
13	H	0.143
14	H	0.143
15	H	0.139
16	H	0.139
17	H	0.123
18	H	0.123
19	H	0.139
20	H	0.139

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

	x	y	z	Total
	0.066	-0.014	0.000	0.068
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-41.453	-0.406	0.000
y	-0.406	-41.633	0.000
z	0.000	0.000	-41.318

Traceless
	x	y	z
x	0.023	-0.406	0.000
y	-0.406	-0.247	0.000
z	0.000	0.000	0.225

Polar
3z²-r²	0.450
x²-y²	0.180
xy	-0.406
xz	0.000
yz	0.000

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

	x	y	z
x	10.209	0.131	-0.003
y	0.131	9.126	-0.001
z	-0.003	-0.001	9.152

<r²> (average value of r²) Å²

<r²>	169.887
(<r²>)^1/2	13.034

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-)