CCCBDB calculation results Page

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

Energy calculated at wB97X-D/cc-pVDZ

	hartrees
Energy at 0K	-237.038427
Energy at 298.15K	-237.053507
HF Energy	-237.038427
Nuclear repulsion energy	265.826974

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 wB97X-D/cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3141	2992	44.39
2	A'	3133	2985	67.61
3	A'	3132	2983	73.00
4	A'	3126	2978	7.04
5	A'	3062	2917	24.26
6	A'	3053	2909	17.60
7	A'	3045	2901	45.16
8	A'	3035	2891	40.16
9	A'	1532	1459	17.08
10	A'	1521	1449	11.20
11	A'	1512	1440	7.09
12	A'	1498	1427	0.09
13	A'	1488	1417	0.18
14	A'	1442	1373	7.07
15	A'	1432	1364	7.94
16	A'	1409	1342	12.00
17	A'	1383	1318	0.62
18	A'	1292	1231	2.31
19	A'	1251	1192	6.01
20	A'	1105	1053	1.96
21	A'	1047	997	2.62
22	A'	1019	971	2.69
23	A'	947	902	0.72
24	A'	891	849	0.17
25	A'	725	691	0.31
26	A'	493	469	0.22
27	A'	419	399	0.13
28	A'	367	350	0.03
29	A'	282	269	0.01
30	A'	257	245	0.04
31	A"	3141	2992	33.24
32	A"	3130	2982	56.76
33	A"	3126	2977	13.00
34	A"	3125	2976	1.73
35	A"	3076	2931	20.52
36	A"	3047	2902	47.86
37	A"	1524	1451	0.05
38	A"	1509	1438	16.07
39	A"	1493	1422	0.20
40	A"	1487	1417	0.29
41	A"	1413	1346	14.19
42	A"	1347	1283	0.40
43	A"	1257	1197	1.44
44	A"	1108	1056	0.22
45	A"	1009	962	0.56
46	A"	964	918	0.01
47	A"	950	905	0.14
48	A"	792	754	2.13
49	A"	430	410	0.11
50	A"	345	328	0.01
51	A"	291	277	0.00
52	A"	247	235	0.00
53	A"	186	177	0.01
54	A"	19	18	0.00

Unscaled Zero Point Vibrational Energy (zpe) 41525.1 cm^-1
Scaled (by 0.9526) Zero Point Vibrational Energy (zpe) 39556.8 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 wB97X-D/cc-pVDZ

A	B	C
0.14311	0.08320	0.08292

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

Geometric Data calculated at wB97X-D/cc-pVDZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.886	-1.082	0.000
C2	1.169	0.269	0.000
C3	-0.373	0.223	0.000
C4	-0.892	1.670	0.000
C5	-0.892	-0.495	1.254
C6	-0.892	-0.495	-1.254
H7	-1.988	1.693	0.000
H8	2.970	-0.934	0.000
H9	-0.506	-0.022	2.164
H10	-0.506	-0.022	-2.164
H11	-0.598	-1.550	1.269
H12	-0.598	-1.550	-1.269
H13	-1.987	-0.458	1.293
H14	-1.987	-0.458	-1.293
H15	1.635	-1.676	0.885
H16	1.635	-1.676	-0.885
H17	1.494	0.842	0.879
H18	1.494	0.842	-0.879
H19	-0.544	2.213	0.886
H20	-0.544	2.213	-0.886

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		1.5293	2.6089	3.9104	3.1041	3.1041	4.7652	1.0944	3.3949	3.3949	2.8277	2.8277	4.1303	4.1303	1.0947	1.0947	2.1517	2.1517	4.1885	4.1885
C2	1.5293		1.5430	2.4925	2.5309	2.5309	3.4634	2.1656	2.7516	2.7516	2.8352	2.8352	3.4873	3.4873	2.1866	2.1866	1.0985	1.0985	2.7382	2.7382
C3	2.6089	1.5430		1.5370	1.5354	1.5354	2.1835	3.5378	2.1816	2.1816	2.1916	2.1916	2.1772	2.1772	2.9018	2.9018	2.1547	2.1547	2.1847	2.1847
C4	3.9104	2.4925	1.5370		2.5016	2.5016	1.0959	4.6580	2.7735	2.7735	3.4729	3.4729	2.7198	2.7198	4.2851	4.2851	2.6744	2.6744	1.0962	1.0962
C5	3.1041	2.5309	1.5354	2.5016		2.5081	2.7494	4.0845	1.0960	3.4720	1.0952	2.7504	1.0960	2.7725	2.8137	3.5152	2.7614	3.4688	2.7547	3.4689
C6	3.1041	2.5309	1.5354	2.5016	2.5081		2.7494	4.0845	3.4720	1.0960	2.7504	1.0952	2.7725	1.0960	3.5152	2.8137	3.4688	2.7614	3.4689	2.7547
H7	4.7652	3.4634	2.1835	1.0959	2.7494	2.7494		5.6109	3.1335	3.1335	3.7492	3.7492	2.5096	2.5096	5.0254	5.0254	3.6907	3.6907	1.7725	1.7725
H8	1.0944	2.1656	3.5378	4.6580	4.0845	4.0845	5.6109		4.1946	4.1946	3.8364	3.8364	5.1450	5.1450	1.7653	1.7653	2.4710	2.4710	4.7992	4.7992
H9	3.3949	2.7516	2.1816	2.7735	1.0960	3.4720	3.1335	4.1946		4.3276	1.7731	3.7585	1.7729	3.7861	2.9921	4.0759	2.5294	3.7420	2.5742	3.7810
H10	3.3949	2.7516	2.1816	2.7735	3.4720	1.0960	3.1335	4.1946	4.3276		3.7585	1.7731	3.7861	1.7729	4.0759	2.9921	3.7420	2.5294	3.7810	2.5742
H11	2.8277	2.8352	2.1916	3.4729	1.0952	2.7504	3.7492	3.8364	1.7731	3.7585		2.5378	1.7670	3.1121	2.2688	3.1048	3.2016	3.8354	3.7822	4.3362
H12	2.8277	2.8352	2.1916	3.4729	2.7504	1.0952	3.7492	3.8364	3.7585	1.7731	2.5378		3.1121	1.7670	3.1048	2.2688	3.8354	3.2016	4.3362	3.7822
H13	4.1303	3.4873	2.1772	2.7198	1.0960	2.7725	2.5096	5.1450	1.7729	3.7861	1.7670	3.1121		2.5860	3.8427	4.3982	3.7392	4.3042	3.0630	3.7370
H14	4.1303	3.4873	2.1772	2.7198	2.7725	1.0960	2.5096	5.1450	3.7861	1.7729	3.1121	1.7670	2.5860		4.3982	3.8427	4.3042	3.7392	3.7370	3.0630
H15	1.0947	2.1866	2.9018	4.2851	2.8137	3.5152	5.0254	1.7653	2.9921	4.0759	2.2688	3.1048	3.8427	4.3982		1.7702	2.5220	3.0775	4.4571	4.7961
H16	1.0947	2.1866	2.9018	4.2851	3.5152	2.8137	5.0254	1.7653	4.0759	2.9921	3.1048	2.2688	4.3982	3.8427	1.7702		3.0775	2.5220	4.7961	4.4571
H17	2.1517	1.0985	2.1547	2.6744	2.7614	3.4688	3.6907	2.4710	2.5294	3.7420	3.2016	3.8354	3.7392	4.3042	2.5220	3.0775		1.7573	2.4557	3.0241
H18	2.1517	1.0985	2.1547	2.6744	3.4688	2.7614	3.6907	2.4710	3.7420	2.5294	3.8354	3.2016	4.3042	3.7392	3.0775	2.5220	1.7573		3.0241	2.4557
H19	4.1885	2.7382	2.1847	1.0962	2.7547	3.4689	1.7725	4.7992	2.5742	3.7810	3.7822	4.3362	3.0630	3.7370	4.4571	4.7961	2.4557	3.0241		1.7723
H20	4.1885	2.7382	2.1847	1.0962	3.4689	2.7547	1.7725	4.7992	3.7810	2.5742	4.3362	3.7822	3.7370	3.0630	4.7961	4.4571	3.0241	2.4557	1.7723

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	116.241	C1	C2	H17	108.824
C1	C2	H18	108.824	C2	C1	H8	110.153
C2	C1	H15	111.808	C2	C1	H16	111.808
C2	C3	C4	108.044	C2	C3	C5	110.601
C2	C3	C6	110.601	C3	C2	H17	108.137
C3	C2	H18	108.137	C3	C4	H7	110.950
C3	C4	H19	111.025	C3	C4	H20	111.025
C3	C5	H9	110.901	C3	C5	H11	111.741
C3	C5	H13	110.552	C3	C6	H10	110.901
C3	C6	H12	111.741	C3	C6	H14	110.552
C4	C3	C5	109.018	C4	C3	C6	109.018
C5	C3	C6	109.516	H7	C4	H19	107.917
H7	C4	H20	107.917	H8	C1	H15	107.488
H8	C1	H16	107.488	H9	C5	H11	108.035
H9	C5	H13	107.963	H10	C6	H12	108.035
H10	C6	H14	107.963	H11	C5	H13	107.496
H12	C6	H14	107.496	H15	C1	H16	107.897
H17	C2	H18	106.230	H19	C4	H20	107.867

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/cc-pVDZ Charges (e)

Number	Element	Mulliken
1	C	-0.613
2	C	-0.094
3	C	0.012
4	C	-0.434
5	C	-0.502
6	C	-0.502
7	H	0.153
8	H	0.156
9	H	0.155
10	H	0.155
11	H	0.152
12	H	0.152
13	H	0.154
14	H	0.154
15	H	0.153
16	H	0.153
17	H	0.145
18	H	0.145
19	H	0.153
20	H	0.153

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

	x	y	z	Total
	0.057	0.003	0.000	0.057
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-42.008	0.175	0.000
y	0.175	-42.617	0.000
z	0.000	0.000	-42.144

Traceless
	x	y	z
x	0.373	0.175	0.000
y	0.175	-0.541	0.000
z	0.000	0.000	0.168

Polar
3z²-r²	0.336
x²-y²	0.609
xy	0.175
xz	0.000
yz	0.000

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

	x	y	z
x	11.000	-0.415	0.000
y	-0.415	10.599	0.000
z	0.000	0.000	10.320

<r²> (average value of r²) Å²

<r²>	196.438
(<r²>)^1/2	14.016

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

using model chemistry: wB97X-D/cc-pVDZ

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: wB97X-D/cc-pVDZ

States and conformations

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