CCCBDB calculation results Page

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

Energy calculated at B1B95/6-31G**

	hartrees
Energy at 0K	-236.940447
Energy at 298.15K	-236.955472
Nuclear repulsion energy	266.720793

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 B1B95/6-31G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3145	3003	38.87
2	A'	3139	2997	59.09
3	A'	3132	2991	68.88
4	A'	3128	2987	1.05
5	A'	3067	2928	22.10
6	A'	3054	2916	9.27
7	A'	3046	2908	34.61
8	A'	3038	2900	32.51
9	A'	1524	1455	10.19
10	A'	1516	1447	6.89
11	A'	1512	1443	5.61
12	A'	1493	1426	0.15
13	A'	1482	1415	0.15
14	A'	1429	1364	4.61
15	A'	1414	1350	5.94
16	A'	1400	1337	6.97
17	A'	1371	1309	0.19
18	A'	1286	1228	3.05
19	A'	1248	1191	7.32
20	A'	1096	1047	1.62
21	A'	1042	995	2.98
22	A'	1006	961	3.60
23	A'	942	899	1.09
24	A'	886	846	0.19
25	A'	722	689	0.47
26	A'	477	455	0.48
27	A'	393	375	0.09
28	A'	342	327	0.01
29	A'	269	257	0.03
30	A'	244	233	0.08
31	A"	3149	3006	28.56
32	A"	3136	2994	25.78
33	A"	3129	2988	31.12
34	A"	3128	2986	2.98
35	A"	3080	2941	20.21
36	A"	3049	2911	37.41
37	A"	1519	1450	0.25
38	A"	1506	1438	9.44
39	A"	1487	1420	0.44
40	A"	1485	1417	0.19
41	A"	1402	1338	9.64
42	A"	1338	1277	0.28
43	A"	1252	1195	1.28
44	A"	1101	1051	0.38
45	A"	998	953	0.48
46	A"	952	909	0.07
47	A"	943	900	0.32
48	A"	783	747	2.67
49	A"	403	385	0.10
50	A"	332	317	0.01
51	A"	285	272	0.00
52	A"	255	243	0.00
53	A"	201	192	0.01
54	A"	83	79	0.01

Unscaled Zero Point Vibrational Energy (zpe) 41415.6 cm^-1
Scaled (by 0.9548) Zero Point Vibrational Energy (zpe) 39543.6 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 B1B95/6-31G**

A	B	C
0.14409	0.08388	0.08360

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

Geometric Data calculated at B1B95/6-31G**

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.881	-1.077	0.000
C2	1.167	0.269	0.000
C3	-0.372	0.222	0.000
C4	-0.890	1.662	0.000
C5	-0.890	-0.493	1.250
C6	-0.890	-0.493	-1.250
H7	-1.984	1.687	0.000
H8	2.965	-0.938	0.000
H9	-0.514	-0.017	2.160
H10	-0.514	-0.017	-2.160
H11	-0.586	-1.543	1.269
H12	-0.586	-1.543	-1.269
H13	-1.983	-0.467	1.286
H14	-1.983	-0.467	-1.286
H15	1.630	-1.671	0.883
H16	1.630	-1.671	-0.883
H17	1.490	0.845	0.876
H18	1.490	0.845	-0.876
H19	-0.543	2.206	0.884
H20	-0.543	2.206	-0.884

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		1.5232	2.6013	3.8967	3.0956	3.0956	4.7519	1.0927	3.3954	3.3954	2.8136	2.8136	4.1183	4.1183	1.0930	1.0930	2.1483	2.1483	4.1751	4.1751
C2	1.5232		1.5403	2.4851	2.5249	2.5249	3.4559	2.1650	2.7523	2.7523	2.8227	2.8227	3.4814	3.4814	2.1804	2.1804	1.0972	1.0972	2.7308	2.7308
C3	2.6013	1.5403		1.5303	1.5303	1.5303	2.1780	3.5332	2.1781	2.1781	2.1847	2.1847	2.1733	2.1733	2.8935	2.8935	2.1501	2.1501	2.1782	2.1782
C4	3.8967	2.4851	1.5303		2.4916	2.4916	1.0941	4.6501	2.7618	2.7618	3.4610	3.4610	2.7169	2.7169	4.2709	4.2709	2.6644	2.6644	1.0944	1.0944
C5	3.0956	2.5249	1.5303	2.4916		2.4992	2.7409	4.0770	1.0945	3.4635	1.0933	2.7454	1.0941	2.7612	2.8059	3.5050	2.7560	3.4604	2.7457	3.4580
C6	3.0956	2.5249	1.5303	2.4916	2.4992		2.7409	4.0770	3.4635	1.0945	2.7454	1.0933	2.7612	1.0941	3.5050	2.8059	3.4604	2.7560	3.4580	2.7457
H7	4.7519	3.4559	2.1780	1.0941	2.7409	2.7409		5.6021	3.1194	3.1194	3.7416	3.7416	2.5086	2.5086	5.0117	5.0117	3.6801	3.6801	1.7687	1.7687
H8	1.0927	2.1650	3.5332	4.6501	4.0770	4.0770	5.6021		4.1976	4.1976	3.8196	3.8196	5.1344	5.1344	1.7602	1.7602	2.4744	2.4744	4.7922	4.7922
H9	3.3954	2.7523	2.1781	2.7618	1.0945	3.4635	3.1194	4.1976		4.3206	1.7694	3.7542	1.7680	3.7732	2.9943	4.0734	2.5314	3.7386	2.5628	3.7694
H10	3.3954	2.7523	2.1781	2.7618	3.4635	1.0945	3.1194	4.1976	4.3206		3.7542	1.7694	3.7732	1.7680	4.0734	2.9943	3.7386	2.5314	3.7694	2.5628
H11	2.8136	2.8227	2.1847	3.4610	1.0933	2.7454	3.7416	3.8196	1.7694	3.7542		2.5375	1.7638	3.1042	2.2535	3.0915	3.1890	3.8230	3.7689	4.3234
H12	2.8136	2.8227	2.1847	3.4610	2.7454	1.0933	3.7416	3.8196	3.7542	1.7694	2.5375		3.1042	1.7638	3.0915	2.2535	3.8230	3.1890	4.3234	3.7689
H13	4.1183	3.4814	2.1733	2.7169	1.0941	2.7612	2.5086	5.1344	1.7680	3.7732	1.7638	3.1042		2.5716	3.8301	4.3828	3.7352	4.2962	3.0625	3.7318
H14	4.1183	3.4814	2.1733	2.7169	2.7612	1.0941	2.5086	5.1344	3.7732	1.7680	3.1042	1.7638	2.5716		4.3828	3.8301	4.2962	3.7352	3.7318	3.0625
H15	1.0930	2.1804	2.8935	4.2709	2.8059	3.5050	5.0117	1.7602	2.9943	4.0734	2.2535	3.0915	3.8301	4.3828		1.7652	2.5199	3.0729	4.4437	4.7821
H16	1.0930	2.1804	2.8935	4.2709	3.5050	2.8059	5.0117	1.7602	4.0734	2.9943	3.0915	2.2535	4.3828	3.8301	1.7652		3.0729	2.5199	4.7821	4.4437
H17	2.1483	1.0972	2.1501	2.6644	2.7560	3.4604	3.6801	2.4744	2.5314	3.7386	3.1890	3.8230	3.7352	4.2962	2.5199	3.0729		1.7520	2.4456	3.0131
H18	2.1483	1.0972	2.1501	2.6644	3.4604	2.7560	3.6801	2.4744	3.7386	2.5314	3.8230	3.1890	4.2962	3.7352	3.0729	2.5199	1.7520		3.0131	2.4456
H19	4.1751	2.7308	2.1782	1.0944	2.7457	3.4580	1.7687	4.7922	2.5628	3.7694	3.7689	4.3234	3.0625	3.7318	4.4437	4.7821	2.4456	3.0131		1.7683
H20	4.1751	2.7308	2.1782	1.0944	3.4580	2.7457	1.7687	4.7922	3.7694	2.5628	4.3234	3.7689	3.7318	3.0625	4.7821	4.4437	3.0131	2.4456	1.7683

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	116.231	C1	C2	H17	109.053
C1	C2	H18	109.053	C2	C1	H8	110.631
C2	C1	H15	111.852	C2	C1	H16	111.852
C2	C3	C4	108.056	C2	C3	C5	110.627
C2	C3	C6	110.627	C3	C2	H17	108.036
C3	C2	H18	108.036	C3	C4	H7	111.082
C3	C4	H19	111.078	C3	C4	H20	111.078
C3	C5	H9	111.073	C3	C5	H11	111.678
C3	C5	H13	110.719	C3	C6	H10	111.073
C3	C6	H12	111.678	C3	C6	H14	110.719
C4	C3	C5	108.998	C4	C3	C6	108.998
C5	C3	C6	109.491	H7	C4	H19	107.837
H7	C4	H20	107.837	H8	C1	H15	107.283
H8	C1	H16	107.283	H9	C5	H11	107.949
H9	C5	H13	107.772	H10	C6	H12	107.949
H10	C6	H14	107.772	H11	C5	H13	107.480
H12	C6	H14	107.480	H15	C1	H16	107.705
H17	C2	H18	105.948	H19	C4	H20	107.775

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B1B95/6-31G** Charges (e)

Number	Element	Mulliken
1	C	-0.370
2	C	-0.189
3	C	-0.025
4	C	-0.331
5	C	-0.334
6	C	-0.334
7	H	0.111
8	H	0.119
9	H	0.112
10	H	0.112
11	H	0.114
12	H	0.114
13	H	0.113
14	H	0.113
15	H	0.120
16	H	0.120
17	H	0.106
18	H	0.106
19	H	0.112
20	H	0.112

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

	x	y	z	Total
	0.038	-0.001	0.000	0.038
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-41.117	0.139	0.000
y	0.139	-41.580	0.000
z	0.000	0.000	-41.249

Traceless
	x	y	z
x	0.297	0.139	0.000
y	0.139	-0.397	0.000
z	0.000	0.000	0.100

Polar
3z²-r²	0.199
x²-y²	0.463
xy	0.139
xz	0.000
yz	0.000

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

	x	y	z
x	10.107	-0.412	0.000
y	-0.412	9.568	0.000
z	0.000	0.000	9.359

<r²> (average value of r²) Å²

<r²>	194.573
(<r²>)^1/2	13.949

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

using model chemistry: B1B95/6-31G**

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: B1B95/6-31G**

States and conformations

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