CCCBDB calculation results Page

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

Energy calculated at B97D3/6-31G*

	hartrees
Energy at 0K	-236.931192
Energy at 298.15K	-236.946203
HF Energy	-236.931192
Nuclear repulsion energy

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 B97D3/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3068	3008	75.44
2	A'	3059	2999	83.15
3	A'	3056	2996	66.06
4	A'	3048	2988	0.94
5	A'	2995	2937	21.55
6	A'	2988	2929	21.25
7	A'	2976	2917	42.39
8	A'	2963	2905	37.34
9	A'	1522	1492	9.15
10	A'	1514	1484	4.91
11	A'	1510	1480	3.57
12	A'	1491	1462	0.12
13	A'	1480	1451	0.14
14	A'	1429	1401	2.68
15	A'	1416	1388	4.31
16	A'	1394	1366	3.12
17	A'	1362	1335	0.74
18	A'	1261	1237	4.35
19	A'	1227	1203	8.36
20	A'	1087	1065	2.28
21	A'	1017	997	1.72
22	A'	1004	984	2.92
23	A'	923	905	0.89
24	A'	865	848	0.19
25	A'	701	687	0.31
26	A'	479	469	0.39
27	A'	404	396	0.02
28	A'	354	347	0.02
29	A'	267	262	0.04
30	A'	253	248	0.06
31	A"	3072	3012	41.04
32	A"	3060	3000	41.38
33	A"	3052	2992	37.53
34	A"	3048	2988	0.09
35	A"	3000	2941	24.31
36	A"	2980	2921	45.80
37	A"	1519	1489	0.16
38	A"	1507	1477	8.22
39	A"	1487	1458	0.06
40	A"	1483	1454	0.07
41	A"	1396	1368	4.70
42	A"	1329	1303	0.88
43	A"	1236	1211	1.92
44	A"	1098	1076	0.42
45	A"	994	974	0.66
46	A"	951	933	0.01
47	A"	926	908	0.15
48	A"	783	768	2.50
49	A"	418	410	0.02
50	A"	334	327	0.01
51	A"	288	282	0.00
52	A"	256	251	0.00
53	A"	204	200	0.01
54	A"	81	80	0.01

Unscaled Zero Point Vibrational Energy (zpe) 40804.2 cm^-1
Scaled (by 0.9804) Zero Point Vibrational Energy (zpe) 40004.4 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 B97D3/6-31G*

A	B	C
0.14186	0.08243	0.08214

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

Geometric Data calculated at B97D3/6-31G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.907	-1.078	0.000
C2	1.175	0.272	0.000
C3	-0.377	0.221	0.000
C4	-0.900	1.672	0.000
C5	-0.900	-0.499	1.260
C6	-0.900	-0.499	-1.260
H7	-2.001	1.695	0.000
H8	2.996	-0.922	0.000
H9	-0.513	-0.024	2.175
H10	-0.513	-0.024	-2.175
H11	-0.605	-1.558	1.276
H12	-0.605	-1.558	-1.276
H13	-2.000	-0.462	1.299
H14	-2.000	-0.462	-1.299
H15	1.661	-1.677	0.888
H16	1.661	-1.677	-0.888
H17	1.497	0.852	0.882
H18	1.497	0.852	-0.882
H19	-0.551	2.219	0.890
H20	-0.551	2.219	-0.890

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		1.5351	2.6267	3.9294	3.1305	3.1305	4.7913	1.1001	3.4201	3.4201	2.8578	2.8578	4.1626	4.1626	1.0995	1.0995	2.1606	2.1606	4.2068	4.2068
C2	1.5351		1.5523	2.5033	2.5468	2.5468	3.4799	2.1775	2.7689	2.7689	2.8536	2.8536	3.5074	3.5074	2.1961	2.1961	1.1037	1.1037	2.7495	2.7495
C3	2.6267	1.5523		1.5431	1.5424	1.5424	2.1934	3.5609	2.1928	2.1928	2.2010	2.2010	2.1879	2.1879	2.9226	2.9226	2.1653	2.1653	2.1942	2.1942
C4	3.9294	2.5033	1.5431		2.5102	2.5102	1.1009	4.6807	2.7850	2.7850	3.4857	3.4857	2.7293	2.7293	4.3087	4.3087	2.6831	2.6831	1.1012	1.1012
C5	3.1305	2.5468	1.5424	2.5102		2.5196	2.7590	4.1164	1.1012	3.4888	1.0995	2.7641	1.1009	2.7855	2.8431	3.5439	2.7779	3.4870	2.7650	3.4827
C6	3.1305	2.5468	1.5424	2.5102	2.5196		2.7590	4.1164	3.4888	1.1012	2.7641	1.0995	2.7855	1.1009	3.5439	2.8431	3.4870	2.7779	3.4827	2.7650
H7	4.7913	3.4799	2.1934	1.1009	2.7590	2.7590		5.6405	3.1459	3.1459	3.7629	3.7629	2.5175	2.5175	5.0563	5.0563	3.7049	3.7049	1.7801	1.7801
H8	1.1001	2.1775	3.5609	4.6807	4.1164	4.1164	5.6405		4.2251	4.2251	3.8726	3.8726	5.1822	5.1822	1.7725	1.7725	2.4839	2.4839	4.8202	4.8202
H9	3.4201	2.7689	2.1928	2.7850	1.1012	3.4888	3.1459	4.2251		4.3496	1.7802	3.7778	1.7796	3.8039	3.0191	4.1039	2.5461	3.7620	2.5849	3.7977
H10	3.4201	2.7689	2.1928	2.7850	3.4888	1.1012	3.1459	4.2251	4.3496		3.7778	1.7802	3.8039	1.7796	4.1039	3.0191	3.7620	2.5461	3.7977	2.5849
H11	2.8578	2.8536	2.2010	3.4857	1.0995	2.7641	3.7629	3.8726	1.7802	3.7778		2.5526	1.7745	3.1276	2.3014	3.1355	3.2222	3.8579	3.7968	4.3541
H12	2.8578	2.8536	2.2010	3.4857	2.7641	1.0995	3.7629	3.8726	3.7778	1.7802	2.5526		3.1276	1.7745	3.1355	2.3014	3.8579	3.2222	4.3541	3.7968
H13	4.1626	3.5074	2.1879	2.7293	1.1009	2.7855	2.5175	5.1822	1.7796	3.8039	1.7745	3.1276		2.5985	3.8787	4.4340	3.7589	4.3256	3.0741	3.7516
H14	4.1626	3.5074	2.1879	2.7293	2.7855	1.1009	2.5175	5.1822	3.8039	1.7796	3.1276	1.7745	2.5985		4.4340	3.8787	4.3256	3.7589	3.7516	3.0741
H15	1.0995	2.1961	2.9226	4.3087	2.8431	3.5439	5.0563	1.7725	3.0191	4.1039	2.3014	3.1355	3.8787	4.4340		1.7765	2.5343	3.0912	4.4797	4.8197
H16	1.0995	2.1961	2.9226	4.3087	3.5439	2.8431	5.0563	1.7725	4.1039	3.0191	3.1355	2.3014	4.4340	3.8787	1.7765		3.0912	2.5343	4.8197	4.4797
H17	2.1606	1.1037	2.1653	2.6831	2.7779	3.4870	3.7049	2.4839	2.5461	3.7620	3.2222	3.8579	3.7589	4.3256	2.5343	3.0912		1.7633	2.4624	3.0334
H18	2.1606	1.1037	2.1653	2.6831	3.4870	2.7779	3.7049	2.4839	3.7620	2.5461	3.8579	3.2222	4.3256	3.7589	3.0912	2.5343	1.7633		3.0334	2.4624
H19	4.2068	2.7495	2.1942	1.1012	2.7650	3.4827	1.7801	4.8202	2.5849	3.7977	3.7968	4.3541	3.0741	3.7516	4.4797	4.8197	2.4624	3.0334		1.7796
H20	4.2068	2.7495	2.1942	1.1012	3.4827	2.7650	1.7801	4.8202	3.7977	2.5849	4.3541	3.7968	3.7516	3.0741	4.8197	4.4797	3.0334	2.4624	1.7796

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	116.392	C1	C2	H17	108.814
C1	C2	H18	108.814	C2	C1	H8	110.262
C2	C1	H15	111.852	C2	C1	H16	111.852
C2	C3	C4	108.046	C2	C3	C5	110.627
C2	C3	C6	110.627	C3	C2	H17	108.134
C3	C2	H18	108.134	C3	C4	H7	110.984
C3	C4	H19	111.088	C3	C4	H20	111.088
C3	C5	H9	110.964	C3	C5	H11	111.737
C3	C5	H13	110.603	C3	C6	H10	110.964
C3	C6	H12	111.737	C3	C6	H14	110.603
C4	C3	C5	108.982	C4	C3	C6	108.982
C5	C3	C6	109.533	H7	C4	H19	107.886
H7	C4	H20	107.886	H8	C1	H15	107.460
H8	C1	H16	107.460	H9	C5	H11	107.983
H9	C5	H13	107.917	H10	C6	H12	107.983
H10	C6	H14	107.917	H11	C5	H13	107.476
H12	C6	H14	107.476	H15	C1	H16	107.746
H17	C2	H18	106.077	H19	C4	H20	107.759

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B97D3/6-31G* Charges (e)

Number	Element	Mulliken
1	C	-0.466
2	C	-0.249
3	C	0.095
4	C	-0.450
5	C	-0.454
6	C	-0.454
7	H	0.140
8	H	0.146
9	H	0.140
10	H	0.140
11	H	0.146
12	H	0.146
13	H	0.141
14	H	0.141
15	H	0.150
16	H	0.150
17	H	0.129
18	H	0.129
19	H	0.141
20	H	0.141

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

	x	y	z	Total
	0.039	-0.008	0.000	0.040
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-41.335	0.195	0.000
y	0.195	-41.748	0.000
z	0.000	0.000	-41.396

Traceless
	x	y	z
x	0.237	0.195	0.000
y	0.195	-0.382	0.000
z	0.000	0.000	0.145

Polar
3z²-r²	0.291
x²-y²	0.413
xy	0.195
xz	0.000
yz	0.000

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

	x	y	z
x	10.208	-0.421	0.000
y	-0.421	9.638	0.000
z	0.000	0.000	9.423

<r²> (average value of r²) Å²

<r²>	197.537
(<r²>)^1/2	14.055

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

using model chemistry: B97D3/6-31G*

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: B97D3/6-31G*

States and conformations

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