CCCBDB calculation results Page

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

Energy calculated at B3LYP/cc-pVTZ

	hartrees
Energy at 0K	-237.173646
Energy at 298.15K	-237.188836
Nuclear repulsion energy	265.729156

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/cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3093	2989	62.71
2	A'	3085	2982	72.49
3	A'	3081	2978	54.60
4	A'	3074	2972	0.30
5	A'	3034	2933	19.63
6	A'	3026	2925	15.75
7	A'	3015	2914	36.04
8	A'	3004	2903	28.58
9	A'	1522	1471	12.38
10	A'	1513	1463	6.05
11	A'	1511	1461	6.27
12	A'	1493	1443	0.06
13	A'	1484	1435	0.06
14	A'	1434	1386	3.89
15	A'	1416	1369	6.99
16	A'	1402	1355	6.07
17	A'	1375	1329	0.00
18	A'	1272	1230	3.11
19	A'	1238	1196	6.75
20	A'	1096	1060	1.76
21	A'	1024	990	2.26
22	A'	1015	981	2.22
23	A'	930	899	0.67
24	A'	870	841	0.15
25	A'	707	683	0.23
26	A'	485	468	0.26
27	A'	408	394	0.05
28	A'	354	342	0.01
29	A'	275	266	0.04
30	A'	257	249	0.02
31	A"	3098	2994	33.53
32	A"	3085	2982	31.60
33	A"	3077	2975	35.90
34	A"	3074	2971	0.10
35	A"	3031	2930	18.07
36	A"	3018	2917	39.76
37	A"	1516	1465	0.01
38	A"	1505	1455	10.86
39	A"	1491	1441	0.19
40	A"	1484	1435	0.20
41	A"	1401	1355	8.47
42	A"	1337	1293	0.73
43	A"	1248	1206	2.01
44	A"	1107	1070	0.18
45	A"	1002	969	0.58
46	A"	963	931	0.01
47	A"	933	902	0.04
48	A"	789	762	2.16
49	A"	419	405	0.03
50	A"	335	324	0.00
51	A"	285	276	0.00
52	A"	249	241	0.00
53	A"	216	208	0.01
54	A"	97	94	0.00

Unscaled Zero Point Vibrational Energy (zpe) 41126.2 cm^-1
Scaled (by 0.9666) Zero Point Vibrational Energy (zpe) 39752.6 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 B3LYP/cc-pVTZ

A	B	C
0.14303	0.08283	0.08254

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

Geometric Data calculated at B3LYP/cc-pVTZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.029	-2.189	0.000
C2	0.818	-0.879	0.000
C3	0.000	0.435	0.000
C4	0.992	1.610	0.000
C5	-0.881	0.531	1.255
C6	-0.881	0.531	-1.255
H7	0.468	2.567	0.000
H8	0.711	-3.040	0.000
H9	-0.282	0.449	2.164
H10	-0.282	0.449	-2.164
H11	-1.638	-0.254	1.281
H12	-1.638	-0.254	-1.281
H13	-1.403	1.490	1.287
H14	-1.403	1.490	-1.287
H15	-0.607	-2.285	0.881
H16	-0.607	-2.285	-0.881
H17	1.477	-0.865	0.873
H18	1.477	-0.865	-0.873
H19	1.636	1.582	0.882
H20	1.636	1.582	-0.882

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		1.5296	2.6247	3.9191	3.1310	3.1310	4.7765	1.0911	3.4262	3.4262	2.8569	2.8569	4.1521	4.1521	1.0905	1.0905	2.1478	2.1478	4.1930	4.1930
C2	1.5296		1.5478	2.4945	2.5397	2.5397	3.4637	2.1641	2.7668	2.7668	2.8390	2.8390	3.4926	3.4926	2.1868	2.1868	1.0944	1.0944	2.7390	2.7390
C3	2.6247	1.5478		1.5374	1.5367	1.5367	2.1825	3.5477	2.1826	2.1826	2.1904	2.1904	2.1765	2.1765	2.9229	2.9229	2.1532	2.1532	2.1836	2.1836
C4	3.9191	2.4945	1.5374		2.5000	2.5000	1.0919	4.6584	2.7668	2.7668	3.4686	3.4686	2.7222	2.7222	4.3011	4.3011	2.6689	2.6689	1.0921	1.0921
C5	3.1310	2.5397	1.5367	2.5000		2.5103	2.7462	4.1069	1.0923	3.4726	1.0904	2.7602	1.0918	2.7667	2.8538	3.5451	2.7674	3.4703	2.7530	3.4653
C6	3.1310	2.5397	1.5367	2.5000	2.5103		2.7462	4.1069	3.4726	1.0923	2.7602	1.0904	2.7667	1.0918	3.5451	2.8538	3.4703	2.7674	3.4653	2.7530
H7	4.7765	3.4637	2.1825	1.0919	2.7462	2.7462		5.6127	3.1198	3.1198	3.7460	3.7460	2.5137	2.5137	5.0470	5.0470	3.6829	3.6829	1.7644	1.7644
H8	1.0911	2.1641	3.5477	4.6584	4.1069	4.1069	5.6127		4.2242	4.2242	3.8628	3.8628	5.1621	5.1621	1.7563	1.7563	2.4656	2.4656	4.7955	4.7955
H9	3.4262	2.7668	2.1826	2.7668	1.0923	3.4726	3.1198	4.2242		4.3286	1.7646	3.7684	1.7636	3.7755	3.0371	4.1051	2.5469	3.7479	2.5698	3.7737
H10	3.4262	2.7668	2.1826	2.7668	3.4726	1.0923	3.1198	4.2242	4.3286		3.7684	1.7646	3.7755	1.7636	4.1051	3.0371	3.7479	2.5469	3.7737	2.5698
H11	2.8569	2.8390	2.1904	3.4686	1.0904	2.7602	3.7460	3.8628	1.7646	3.7684		2.5613	1.7593	3.1127	2.3122	3.1400	3.2003	3.8361	3.7742	4.3317
H12	2.8569	2.8390	2.1904	3.4686	2.7602	1.0904	3.7460	3.8628	3.7684	1.7646	2.5613		3.1127	1.7593	3.1400	2.3122	3.8361	3.2003	4.3317	3.7742
H13	4.1521	3.4926	2.1765	2.7222	1.0918	2.7667	2.5137	5.1621	1.7636	3.7755	1.7593	3.1127		2.5745	3.8787	4.4251	3.7434	4.3023	3.0671	3.7349
H14	4.1521	3.4926	2.1765	2.7222	2.7667	1.0918	2.5137	5.1621	3.7755	1.7636	3.1127	1.7593	2.5745		4.4251	3.8787	4.3023	3.7434	3.7349	3.0671
H15	1.0905	2.1868	2.9229	4.3011	2.8538	3.5451	5.0470	1.7563	3.0371	4.1051	2.3122	3.1400	3.8787	4.4251		1.7622	2.5213	3.0716	4.4698	4.8050
H16	1.0905	2.1868	2.9229	4.3011	3.5451	2.8538	5.0470	1.7563	4.1051	3.0371	3.1400	2.3122	4.4251	3.8787	1.7622		3.0716	2.5213	4.8050	4.4698
H17	2.1478	1.0944	2.1532	2.6689	2.7674	3.4703	3.6829	2.4656	2.5469	3.7479	3.2003	3.8361	3.7434	4.3023	2.5213	3.0716		1.7467	2.4524	3.0159
H18	2.1478	1.0944	2.1532	2.6689	3.4703	2.7674	3.6829	2.4656	3.7479	2.5469	3.8361	3.2003	4.3023	3.7434	3.0716	2.5213	1.7467		3.0159	2.4524
H19	4.1930	2.7390	2.1836	1.0921	2.7530	3.4653	1.7644	4.7955	2.5698	3.7737	3.7742	4.3317	3.0671	3.7349	4.4698	4.8050	2.4524	3.0159		1.7643
H20	4.1930	2.7390	2.1836	1.0921	3.4653	2.7530	1.7644	4.7955	3.7737	2.5698	4.3317	3.7742	3.7349	3.0671	4.8050	4.4698	3.0159	2.4524	1.7643

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	117.056	C1	C2	H17	108.741
C1	C2	H18	108.741	C2	C1	H8	110.216
C2	C1	H15	112.064	C2	C1	H16	112.064
C2	C3	C4	107.906	C2	C3	C5	110.848
C2	C3	C6	110.848	C3	C2	H17	107.933
C3	C2	H18	107.933	C3	C4	H7	111.077
C3	C4	H19	111.150	C3	C4	H20	111.150
C3	C5	H9	111.110	C3	C5	H11	111.845
C3	C5	H13	110.657	C3	C6	H10	111.110
C3	C6	H12	111.845	C3	C6	H14	110.657
C4	C3	C5	108.826	C4	C3	C6	108.826
C5	C3	C6	109.527	H7	C4	H19	107.776
H7	C4	H20	107.776	H8	C1	H15	107.228
H8	C1	H16	107.228	H9	C5	H11	107.892
H9	C5	H13	107.704	H10	C6	H12	107.892
H10	C6	H14	107.704	H11	C5	H13	107.454
H12	C6	H14	107.454	H15	C1	H16	107.797
H17	C2	H18	105.883	H19	C4	H20	107.750

Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/cc-pVTZ Charges (e)

Number	Element	Mulliken	ESP
1	C	-0.321	-0.214
2	C	-0.142	0.050
3	C	0.142	0.642
4	C	-0.304	-0.514
5	C	-0.307	-0.421
6	C	-0.307	-0.421
7	H	0.087	0.118
8	H	0.100	0.057
9	H	0.088	0.082
10	H	0.088	0.082
11	H	0.090	0.082
12	H	0.090	0.082
13	H	0.089	0.080
14	H	0.089	0.080
15	H	0.093	0.039
16	H	0.093	0.039
17	H	0.080	-0.026
18	H	0.080	-0.026
19	H	0.087	0.094
20	H	0.087	0.094

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

	x	y	z	Total
	0.035	-0.045	0.000	0.057
CHELPG
AIM
ESP	0.015	-0.032	0.000	0.036

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-42.605	-0.352	0.000
y	-0.352	-42.739	0.000
z	0.000	0.000	-42.454

Traceless
	x	y	z
x	-0.008	-0.352	0.000
y	-0.352	-0.210	0.000
z	0.000	0.000	0.218

Polar
3z²-r²	0.436
x²-y²	0.134
xy	-0.352
xz	0.000
yz	0.000

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

	x	y	z
x	10.678	0.051	0.000
y	0.051	11.771	0.000
z	0.000	0.000	10.640

<r²> (average value of r²) Å²

<r²>	197.193
(<r²>)^1/2	14.043

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

using model chemistry: B3LYP/cc-pVTZ

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/cc-pVTZ

States and conformations

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