CCCBDB calculation results Page

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

Energy calculated at B3LYP/6-31G

	hartrees
Energy at 0K	-237.027886
Energy at 298.15K	-237.043135
Nuclear repulsion energy	264.251621

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/6-31G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3121	3003	67.61
2	A'	3112	2994	113.38
3	A'	3110	2992	29.41
4	A'	3102	2984	0.94
5	A'	3048	2932	19.58
6	A'	3040	2924	17.80
7	A'	3029	2913	39.03
8	A'	3014	2899	33.71
9	A'	1562	1503	13.21
10	A'	1556	1497	8.97
11	A'	1552	1493	5.66
12	A'	1537	1478	0.06
13	A'	1527	1469	0.19
14	A'	1473	1417	2.51
15	A'	1458	1403	11.09
16	A'	1443	1388	6.20
17	A'	1403	1350	0.42
18	A'	1299	1249	5.58
19	A'	1263	1215	9.20
20	A'	1120	1078	3.69
21	A'	1045	1005	5.45
22	A'	1040	1001	0.56
23	A'	946	910	1.05
24	A'	881	847	0.20
25	A'	711	684	0.38
26	A'	495	476	0.60
27	A'	416	400	0.00
28	A'	361	348	0.03
29	A'	277	267	0.06
30	A'	261	251	0.05
31	A"	3127	3008	41.26
32	A"	3114	2995	40.76
33	A"	3105	2987	31.31
34	A"	3101	2983	0.02
35	A"	3050	2934	20.50
36	A"	3032	2917	41.83
37	A"	1559	1500	0.11
38	A"	1547	1489	12.11
39	A"	1534	1475	0.36
40	A"	1527	1469	0.16
41	A"	1443	1388	9.59
42	A"	1361	1310	1.91
43	A"	1273	1225	2.38
44	A"	1132	1089	0.72
45	A"	1029	990	1.08
46	A"	991	953	0.01
47	A"	948	912	0.06
48	A"	812	782	3.18
49	A"	427	411	0.00
50	A"	340	327	0.02
51	A"	287	276	0.00
52	A"	251	241	0.00
53	A"	216	207	0.02
54	A"	95	92	0.01

Unscaled Zero Point Vibrational Energy (zpe) 41752.2 cm^-1
Scaled (by 0.962) Zero Point Vibrational Energy (zpe) 40165.6 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/6-31G

A	B	C
0.14131	0.08198	0.08172

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

Geometric Data calculated at B3LYP/6-31G

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.031	-2.197	0.000
C2	0.829	-0.882	0.000
C3	0.000	0.438	0.000
C4	0.993	1.626	0.000
C5	-0.888	0.528	1.264
C6	-0.888	0.528	-1.264
H7	0.458	2.584	0.000
H8	0.713	-3.056	0.000
H9	-0.282	0.445	2.175
H10	-0.282	0.445	-2.175
H11	-1.643	-0.266	1.285
H12	-1.643	-0.266	-1.285
H13	-1.415	1.489	1.296
H14	-1.415	1.489	-1.296
H15	-0.608	-2.286	0.886
H16	-0.608	-2.286	-0.886
H17	1.490	-0.866	0.880
H18	1.490	-0.866	-0.880
H19	1.638	1.599	0.887
H20	1.638	1.599	-0.887

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		1.5381	2.6350	3.9418	3.1409	3.1409	4.7996	1.0965	3.4367	3.4367	2.8605	2.8605	4.1665	4.1665	1.0959	1.0959	2.1616	2.1616	4.2164	4.2164
C2	1.5381		1.5586	2.5130	2.5556	2.5556	3.4853	2.1769	2.7799	2.7799	2.8532	2.8532	3.5127	3.5127	2.1959	2.1959	1.1004	1.1004	2.7561	2.7561
C3	2.6350	1.5586		1.5483	1.5469	1.5469	2.1941	3.5657	2.1935	2.1935	2.2013	2.2013	2.1881	2.1881	2.9286	2.9286	2.1668	2.1668	2.1952	2.1952
C4	3.9418	2.5130	1.5483		2.5179	2.5179	1.0971	4.6898	2.7841	2.7841	3.4897	3.4897	2.7383	2.7383	4.3189	4.3189	2.6891	2.6891	1.0974	1.0974
C5	3.1409	2.5556	1.5469	2.5179		2.5275	2.7632	4.1231	1.0975	3.4930	1.0958	2.7743	1.0971	2.7850	2.8533	3.5524	2.7828	3.4916	2.7692	3.4863
C6	3.1409	2.5556	1.5469	2.5179	2.5275		2.7632	4.1231	3.4930	1.0975	2.7743	1.0958	2.7850	1.0971	3.5524	2.8533	3.4916	2.7828	3.4863	2.7692
H7	4.7996	3.4853	2.1941	1.0971	2.7632	2.7632		5.6451	3.1389	3.1389	3.7665	3.7665	2.5274	2.5274	5.0636	5.0636	3.7069	3.7069	1.7747	1.7747
H8	1.0965	2.1769	3.5657	4.6898	4.1231	4.1231	5.6451		4.2401	4.2401	3.8709	3.8709	5.1832	5.1832	1.7665	1.7665	2.4842	2.4842	4.8279	4.8279
H9	3.4367	2.7799	2.1935	2.7841	1.0975	3.4930	3.1389	4.2401		4.3507	1.7749	3.7857	1.7739	3.7981	3.0383	4.1158	2.5571	3.7674	2.5839	3.7945
H10	3.4367	2.7799	2.1935	2.7841	3.4930	1.0975	3.1389	4.2401	4.3507		3.7857	1.7749	3.7981	1.7739	4.1158	3.0383	3.7674	2.5571	3.7945	2.5839
H11	2.8605	2.8532	2.2013	3.4897	1.0958	2.7743	3.7665	3.8709	1.7749	3.7857		2.5701	1.7699	3.1297	2.3051	3.1412	3.2155	3.8550	3.7948	4.3545
H12	2.8605	2.8532	2.2013	3.4897	2.7743	1.0958	3.7665	3.8709	3.7857	1.7749	2.5701		3.1297	1.7699	3.1412	2.3051	3.8550	3.2155	4.3545	3.7948
H13	4.1665	3.5127	2.1881	2.7383	1.0971	2.7850	2.5274	5.1832	1.7739	3.7981	1.7699	3.1297		2.5924	3.8829	4.4351	3.7632	4.3270	3.0825	3.7554
H14	4.1665	3.5127	2.1881	2.7383	2.7850	1.0971	2.5274	5.1832	3.7981	1.7739	3.1297	1.7699	2.5924		4.4351	3.8829	4.3270	3.7632	3.7554	3.0825
H15	1.0959	2.1959	2.9286	4.3189	2.8533	3.5524	5.0636	1.7665	3.0383	4.1158	2.3051	3.1412	3.8829	4.4351		1.7717	2.5332	3.0878	4.4878	4.8254
H16	1.0959	2.1959	2.9286	4.3189	3.5524	2.8533	5.0636	1.7665	4.1158	3.0383	3.1412	2.3051	4.4351	3.8829	1.7717		3.0878	2.5332	4.8254	4.4878
H17	2.1616	1.1004	2.1668	2.6891	2.7828	3.4916	3.7069	2.4842	2.5571	3.7674	3.2155	3.8550	3.7632	4.3270	2.5332	3.0878		1.7594	2.4697	3.0368
H18	2.1616	1.1004	2.1668	2.6891	3.4916	2.7828	3.7069	2.4842	3.7674	2.5571	3.8550	3.2155	4.3270	3.7632	3.0878	2.5332	1.7594		3.0368	2.4697
H19	4.2164	2.7561	2.1952	1.0974	2.7692	3.4863	1.7747	4.8279	2.5839	3.7945	3.7948	4.3545	3.0825	3.7554	4.4878	4.8254	2.4697	3.0368		1.7748
H20	4.2164	2.7561	2.1952	1.0974	3.4863	2.7692	1.7747	4.8279	3.7945	2.5839	4.3545	3.7948	3.7554	3.0825	4.8254	4.4878	3.0368	2.4697	1.7748

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	116.616	C1	C2	H17	108.882
C1	C2	H18	108.882	C2	C1	H8	110.309
C2	C1	H15	111.860	C2	C1	H16	111.860
C2	C3	C4	107.965	C2	C3	C5	110.756
C2	C3	C6	110.756	C3	C2	H17	107.909
C3	C2	H18	107.909	C3	C4	H7	110.926
C3	C4	H19	110.993	C3	C4	H20	110.993
C3	C5	H9	110.948	C3	C5	H11	111.670
C3	C5	H13	110.544	C3	C6	H10	110.948
C3	C6	H12	111.670	C3	C6	H14	110.544
C4	C3	C5	108.875	C4	C3	C6	108.875
C5	C3	C6	109.561	H7	C4	H19	107.935
H7	C4	H20	107.935	H8	C1	H15	107.361
H8	C1	H16	107.361	H9	C5	H11	108.043
H9	C5	H13	107.857	H10	C6	H12	108.043
H10	C6	H14	107.857	H11	C5	H13	107.626
H12	C6	H14	107.626	H15	C1	H16	107.872
H17	C2	H18	106.152	H19	C4	H20	107.923

Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/6-31G Charges (e)

Number	Element	Mulliken
1	C	-0.417
2	C	-0.218
3	C	0.049
4	C	-0.391
5	C	-0.395
6	C	-0.395
7	H	0.124
8	H	0.130
9	H	0.125
10	H	0.125
11	H	0.130
12	H	0.130
13	H	0.125
14	H	0.125
15	H	0.135
16	H	0.135
17	H	0.117
18	H	0.117
19	H	0.125
20	H	0.125

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

	x	y	z	Total
	0.005	-0.041	0.000	0.041
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-41.810	-0.205	0.000
y	-0.205	-41.845	0.000
z	0.000	0.000	-41.746

Traceless
	x	y	z
x	-0.015	-0.205	0.000
y	-0.205	-0.067	0.000
z	0.000	0.000	0.082

Polar
3z²-r²	0.164
x²-y²	0.035
xy	-0.205
xz	0.000
yz	0.000

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

	x	y	z
x	10.063	0.068	-0.001
y	0.068	9.138	0.000
z	-0.001	0.000	9.165

<r²> (average value of r²) Å²

<r²>	198.453
(<r²>)^1/2	14.087

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

using model chemistry: B3LYP/6-31G

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/6-31G

States and conformations

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