CCCBDB calculation results Page

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

Energy calculated at BLYP/6-31G(2df,p)

	hartrees
Energy at 0K	-236.924798
Energy at 298.15K	-236.939643
Nuclear repulsion energy	263.170435

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 BLYP/6-31G(2df,p)

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3027	3010	59.96
2	A'	3020	3003	68.35
3	A'	3016	2999	60.35
4	A'	3008	2992	0.88
5	A'	2966	2949	18.80
6	A'	2957	2941	14.59
7	A'	2946	2930	32.13
8	A'	2930	2914	30.78
9	A'	1481	1472	7.46
10	A'	1473	1465	3.01
11	A'	1471	1463	2.85
12	A'	1451	1443	0.16
13	A'	1440	1432	0.09
14	A'	1396	1388	2.02
15	A'	1378	1371	2.80
16	A'	1358	1351	1.77
17	A'	1331	1324	1.80
18	A'	1228	1222	4.59
19	A'	1197	1191	8.32
20	A'	1063	1057	1.87
21	A'	992	986	2.31
22	A'	983	977	1.46
23	A'	899	894	0.53
24	A'	839	835	0.12
25	A'	683	680	0.21
26	A'	467	465	0.28
27	A'	392	390	0.04
28	A'	340	339	0.01
29	A'	251	250	0.03
30	A'	240	239	0.07
31	A"	3031	3015	36.37
32	A"	3019	3002	34.91
33	A"	3012	2995	29.02
34	A"	3008	2991	0.05
35	A"	2960	2943	21.11
36	A"	2949	2933	35.96
37	A"	1477	1469	0.11
38	A"	1467	1459	5.87
39	A"	1448	1440	0.04
40	A"	1444	1436	0.03
41	A"	1360	1353	2.73
42	A"	1299	1292	1.05
43	A"	1208	1201	2.38
44	A"	1076	1071	0.34
45	A"	972	966	0.62
46	A"	931	926	0.00
47	A"	901	896	0.01
48	A"	769	765	1.88
49	A"	405	403	0.01
50	A"	323	321	0.01
51	A"	270	269	0.00
52	A"	242	241	0.00
53	A"	194	193	0.01
54	A"	92	91	0.00

Unscaled Zero Point Vibrational Energy (zpe) 40038.8 cm^-1
Scaled (by 0.9945) Zero Point Vibrational Energy (zpe) 39818.5 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 BLYP/6-31G(2df,p)

A	B	C
0.14017	0.08129	0.08101

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

Geometric Data calculated at BLYP/6-31G(2df,p)

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.928	-1.077	0.000
C2	1.180	0.274	0.000
C3	-0.381	0.219	0.000
C4	-0.908	1.679	0.000
C5	-0.908	-0.504	1.268
C6	-0.908	-0.504	-1.268
H7	-2.010	1.705	0.000
H8	3.017	-0.910	0.000
H9	-0.534	-0.022	2.186
H10	-0.534	-0.022	-2.186
H11	-0.603	-1.562	1.295
H12	-0.603	-1.562	-1.295
H13	-2.010	-0.479	1.303
H14	-2.010	-0.479	-1.303
H15	1.691	-1.682	0.889
H16	1.691	-1.682	-0.889
H17	1.503	0.857	0.882
H18	1.503	0.857	-0.882
H19	-0.560	2.229	0.890
H20	-0.560	2.229	-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		1.5442	2.6484	3.9550	3.1594	3.1594	4.8220	1.1017	3.4580	3.4580	2.8844	2.8844	4.1910	4.1910	1.1013	1.1013	2.1680	2.1680	4.2326	4.2326
C2	1.5442		1.5624	2.5171	2.5640	2.5640	3.4967	2.1857	2.7940	2.7940	2.8682	2.8682	3.5272	3.5272	2.2079	2.2079	1.1053	1.1053	2.7647	2.7647
C3	2.6484	1.5624		1.5522	1.5519	1.5519	2.2049	3.5813	2.2048	2.2048	2.2133	2.2133	2.1996	2.1996	2.9489	2.9489	2.1756	2.1756	2.2056	2.2056
C4	3.9550	2.5171	1.5522		2.5248	2.5248	1.1025	4.7026	2.7951	2.7951	3.5036	3.5036	2.7515	2.7515	4.3404	4.3404	2.6952	2.6952	1.1027	1.1027
C5	3.1594	2.5640	1.5519	2.5248		2.5358	2.7753	4.1451	1.1028	3.5077	1.1012	2.7896	1.1025	2.7973	2.8781	3.5768	2.7954	3.5051	2.7813	3.4999
C6	3.1594	2.5640	1.5519	2.5248	2.5358		2.7753	4.1451	3.5077	1.1028	2.7896	1.1012	2.7973	1.1025	3.5768	2.8781	3.5051	2.7954	3.4999	2.7813
H7	4.8220	3.4967	2.2049	1.1025	2.7753	2.7753		5.6671	3.1528	3.1528	3.7856	3.7856	2.5434	2.5434	5.0947	5.0947	3.7196	3.7196	1.7806	1.7806
H8	1.1017	2.1857	3.5813	4.7026	4.1451	4.1451	5.6671		4.2642	4.2642	3.8998	3.8998	5.2112	5.2112	1.7736	1.7736	2.4893	2.4893	4.8421	4.8421
H9	3.4580	2.7940	2.2048	2.7951	1.1028	3.5077	3.1528	4.2642		4.3726	1.7807	3.8077	1.7795	3.8162	3.0639	4.1430	2.5735	3.7859	2.5976	3.8119
H10	3.4580	2.7940	2.2048	2.7951	3.5077	1.1028	3.1528	4.2642	4.3726		3.8077	1.7807	3.8162	1.7795	4.1430	3.0639	3.7859	2.5735	3.8119	2.5976
H11	2.8844	2.8682	2.2133	3.5036	1.1012	2.7896	3.7856	3.8998	1.7807	3.8077		2.5906	1.7753	3.1470	2.3322	3.1696	3.2336	3.8761	3.8130	4.3760
H12	2.8844	2.8682	2.2133	3.5036	2.7896	1.1012	3.7856	3.8998	3.8077	1.7807	2.5906		3.1470	1.7753	3.1696	2.3322	3.8761	3.2336	4.3760	3.8130
H13	4.1910	3.5272	2.1996	2.7515	1.1025	2.7973	2.5434	5.2112	1.7795	3.8162	1.7753	3.1470		2.6064	3.9128	4.4661	3.7816	4.3470	3.0998	3.7746
H14	4.1910	3.5272	2.1996	2.7515	2.7973	1.1025	2.5434	5.2112	3.8162	1.7795	3.1470	1.7753	2.6064		4.4661	3.9128	4.3470	3.7816	3.7746	3.0998
H15	1.1013	2.2079	2.9489	4.3404	2.8781	3.5768	5.0947	1.7736	3.0639	4.1430	2.3322	3.1696	3.9128	4.4661		1.7785	2.5458	3.1012	4.5122	4.8503
H16	1.1013	2.2079	2.9489	4.3404	3.5768	2.8781	5.0947	1.7736	4.1430	3.0639	3.1696	2.3322	4.4661	3.9128	1.7785		3.1012	2.5458	4.8503	4.5122
H17	2.1680	1.1053	2.1756	2.6952	2.7954	3.5051	3.7196	2.4893	2.5735	3.7859	3.2336	3.8761	3.7816	4.3470	2.5458	3.1012		1.7634	2.4771	3.0455
H18	2.1680	1.1053	2.1756	2.6952	3.5051	2.7954	3.7196	2.4893	3.7859	2.5735	3.8761	3.2336	4.3470	3.7816	3.1012	2.5458	1.7634		3.0455	2.4771
H19	4.2326	2.7647	2.2056	1.1027	2.7813	3.4999	1.7806	4.8421	2.5976	3.8119	3.8130	4.3760	3.0998	3.7746	4.5122	4.8503	2.4771	3.0455		1.7800
H20	4.2326	2.7647	2.2056	1.1027	3.4999	2.7813	1.7806	4.8421	3.8119	2.5976	4.3760	3.8130	3.7746	3.0998	4.8503	4.5122	3.0455	2.4771	1.7800

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	116.972	C1	C2	H17	108.691
C1	C2	H18	108.691	C2	C1	H8	110.278
C2	C1	H15	112.065	C2	C1	H16	112.065
C2	C3	C4	107.833	C2	C3	C5	110.835
C2	C3	C6	110.835	C3	C2	H17	108.056
C3	C2	H18	108.056	C3	C4	H7	111.185
C3	C4	H19	111.228	C3	C4	H20	111.228
C3	C5	H9	111.183	C3	C5	H11	111.950
C3	C5	H13	110.787	C3	C6	H10	111.183
C3	C6	H12	111.950	C3	C6	H14	110.787
C4	C3	C5	108.852	C4	C3	C6	108.852
C5	C3	C6	109.573	H7	C4	H19	107.696
H7	C4	H20	107.696	H8	C1	H15	107.243
H8	C1	H16	107.243	H9	C5	H11	107.788
H9	C5	H13	107.596	H10	C6	H12	107.788
H10	C6	H14	107.596	H11	C5	H13	107.337
H12	C6	H14	107.337	H15	C1	H16	107.701
H17	C2	H18	105.820	H19	C4	H20	107.629

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at BLYP/6-31G(2df,p) Charges (e)

Number	Element	Mulliken
1	C	-0.364
2	C	-0.135
3	C	0.348
4	C	-0.371
5	C	-0.371
6	C	-0.371
7	H	0.089
8	H	0.095
9	H	0.090
10	H	0.090
11	H	0.096
12	H	0.096
13	H	0.091
14	H	0.091
15	H	0.103
16	H	0.103
17	H	0.070
18	H	0.070
19	H	0.091
20	H	0.091

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

	x	y	z	Total
	0.041	0.003	0.000	0.041
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-41.728	0.229	0.000
y	0.229	-42.172	0.000
z	0.000	0.000	-41.775

Traceless
	x	y	z
x	0.246	0.229	0.000
y	0.229	-0.420	0.000
z	0.000	0.000	0.174

Polar
3z²-r²	0.349
x²-y²	0.444
xy	0.229
xz	0.000
yz	0.000

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

	x	y	z
x	10.658	-0.486	0.000
y	-0.486	10.075	0.000
z	0.000	0.000	9.792

<r²> (average value of r²) Å²

<r²>	200.057
(<r²>)^1/2	14.144

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

using model chemistry: BLYP/6-31G(2df,p)

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: BLYP/6-31G(2df,p)

States and conformations

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