CCCBDB calculation results Page

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

Energy calculated at BLYP/6-31G**

	hartrees
Energy at 0K	-236.923698
Energy at 298.15K	-236.938663
Nuclear repulsion energy	262.917268

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**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3037	3013	63.63
2	A'	3030	3007	78.25
3	A'	3026	3003	60.24
4	A'	3019	2996	0.11
5	A'	2973	2951	20.64
6	A'	2965	2942	14.70
7	A'	2954	2931	36.00
8	A'	2938	2916	31.30
9	A'	1497	1486	7.41
10	A'	1489	1478	3.50
11	A'	1487	1475	3.11
12	A'	1468	1456	0.05
13	A'	1457	1446	0.07
14	A'	1407	1396	2.08
15	A'	1389	1378	2.79
16	A'	1375	1364	2.01
17	A'	1339	1329	1.59
18	A'	1234	1224	5.02
19	A'	1202	1193	9.58
20	A'	1069	1060	2.27
21	A'	993	985	1.46
22	A'	989	982	2.81
23	A'	902	895	0.75
24	A'	842	835	0.18
25	A'	683	678	0.28
26	A'	471	468	0.37
27	A'	397	394	0.03
28	A'	345	343	0.02
29	A'	272	270	0.08
30	A'	251	249	0.02
31	A"	3043	3019	40.00
32	A"	3029	3006	31.71
33	A"	3022	2999	35.81
34	A"	3019	2995	0.57
35	A"	2970	2947	22.32
36	A"	2957	2935	37.85
37	A"	1492	1481	0.01
38	A"	1481	1470	6.30
39	A"	1466	1455	0.09
40	A"	1459	1448	0.09
41	A"	1374	1363	2.89
42	A"	1304	1294	1.17
43	A"	1212	1203	2.45
44	A"	1080	1072	0.43
45	A"	977	969	0.69
46	A"	939	932	0.01
47	A"	904	898	0.07
48	A"	770	764	2.32
49	A"	410	407	0.02
50	A"	326	324	0.01
51	A"	282	280	0.00
52	A"	246	245	0.00
53	A"	214	212	0.01
54	A"	97	96	0.01

Unscaled Zero Point Vibrational Energy (zpe) 40286.4 cm^-1
Scaled (by 0.9923) Zero Point Vibrational Energy (zpe) 39976.2 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**

A	B	C
0.14001	0.08106	0.08078

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

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

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.029	-2.212	0.000
C2	0.826	-0.889	0.000
C3	0.000	0.441	0.000
C4	1.004	1.627	0.000
C5	-0.891	0.537	1.269
C6	-0.891	0.537	-1.269
H7	0.476	2.595	0.000
H8	0.717	-3.073	0.000
H9	-0.286	0.458	2.188
H10	-0.286	0.458	-2.188
H11	-1.652	-0.258	1.297
H12	-1.652	-0.258	-1.297
H13	-1.422	1.503	1.301
H14	-1.422	1.503	-1.301
H15	-0.614	-2.309	0.889
H16	-0.614	-2.309	-0.889
H17	1.493	-0.877	0.882
H18	1.493	-0.877	-0.882
H19	1.654	1.600	0.890
H20	1.654	1.600	-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		1.5446	2.6532	3.9612	3.1648	3.1648	4.8284	1.1021	3.4663	3.4663	2.8859	2.8859	4.1956	4.1956	1.1016	1.1016	2.1686	2.1686	4.2393	4.2393
C2	1.5446		1.5652	2.5223	2.5670	2.5670	3.5019	2.1867	2.7992	2.7992	2.8672	2.8672	3.5309	3.5309	2.2089	2.2089	1.1059	1.1059	2.7707	2.7707
C3	2.6532	1.5652		1.5540	1.5531	1.5531	2.2065	3.5862	2.2064	2.2064	2.2139	2.2139	2.2010	2.2010	2.9543	2.9543	2.1779	2.1779	2.2079	2.2079
C4	3.9612	2.5223	1.5540		2.5270	2.5270	1.1029	4.7088	2.7957	2.7957	3.5058	3.5058	2.7555	2.7555	4.3473	4.3473	2.6998	2.6998	1.1031	1.1031
C5	3.1648	2.5670	1.5531	2.5270		2.5372	2.7770	4.1509	1.1032	3.5098	1.1015	2.7923	1.1028	2.7963	2.8847	3.5825	2.7984	3.5081	2.7840	3.5027
C6	3.1648	2.5670	1.5531	2.5270	2.5372		2.7770	4.1509	3.5098	1.1032	2.7923	1.1015	2.7963	1.1028	3.5825	2.8847	3.5081	2.7984	3.5027	2.7840
H7	4.8284	3.5019	2.2065	1.1029	2.7770	2.7770		5.6735	3.1519	3.1519	3.7886	3.7886	2.5471	2.5471	5.1019	5.1019	3.7244	3.7244	1.7810	1.7810
H8	1.1021	2.1867	3.5862	4.7088	4.1509	4.1509	5.6735		4.2731	4.2731	3.9015	3.9015	5.2164	5.2164	1.7739	1.7739	2.4900	2.4900	4.8489	4.8489
H9	3.4663	2.7992	2.2064	2.7957	1.1032	3.5098	3.1519	4.2731		4.3754	1.7811	3.8113	1.7803	3.8153	3.0738	4.1510	2.5788	3.7906	2.5986	3.8137
H10	3.4663	2.7992	2.2064	2.7957	3.5098	1.1032	3.1519	4.2731	4.3754		3.8113	1.7811	3.8153	1.7803	4.1510	3.0738	3.7906	2.5788	3.8137	2.5986
H11	2.8859	2.8672	2.2139	3.5058	1.1015	2.7923	3.7886	3.9015	1.7811	3.8113		2.5949	1.7762	3.1477	2.3346	3.1727	3.2320	3.8760	3.8149	4.3788
H12	2.8859	2.8672	2.2139	3.5058	2.7923	1.1015	3.7886	3.9015	3.8113	1.7811	2.5949		3.1477	1.7762	3.1727	2.3346	3.8760	3.2320	4.3788	3.8149
H13	4.1956	3.5309	2.2010	2.7555	1.1028	2.7963	2.5471	5.2164	1.7803	3.8153	1.7762	3.1477		2.6026	3.9185	4.4703	3.7865	4.3507	3.1052	3.7785
H14	4.1956	3.5309	2.2010	2.7555	2.7963	1.1028	2.5471	5.2164	3.8153	1.7803	3.1477	1.7762	2.6026		4.4703	3.9185	4.3507	3.7865	3.7785	3.1052
H15	1.1016	2.2089	2.9543	4.3473	2.8847	3.5825	5.1019	1.7739	3.0738	4.1510	2.3346	3.1727	3.9185	4.4703		1.7788	2.5469	3.1023	4.5197	4.8575
H16	1.1016	2.2089	2.9543	4.3473	3.5825	2.8847	5.1019	1.7739	4.1510	3.0738	3.1727	2.3346	4.4703	3.9185	1.7788		3.1023	2.5469	4.8575	4.5197
H17	2.1686	1.1059	2.1779	2.6998	2.7984	3.5081	3.7244	2.4900	2.5788	3.7906	3.2320	3.8760	3.7865	4.3507	2.5469	3.1023		1.7641	2.4830	3.0507
H18	2.1686	1.1059	2.1779	2.6998	3.5081	2.7984	3.7244	2.4900	3.7906	2.5788	3.8760	3.2320	4.3507	3.7865	3.1023	2.5469	1.7641		3.0507	2.4830
H19	4.2393	2.7707	2.2079	1.1031	2.7840	3.5027	1.7810	4.8489	2.5986	3.8137	3.8149	4.3788	3.1052	3.7785	4.5197	4.8575	2.4830	3.0507		1.7808
H20	4.2393	2.7707	2.2079	1.1031	3.5027	2.7840	1.7810	4.8489	3.8137	2.5986	4.3788	3.8149	3.7785	3.1052	4.8575	4.5197	3.0507	2.4830	1.7808

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	117.115	C1	C2	H17	108.671
C1	C2	H18	108.671	C2	C1	H8	110.298
C2	C1	H15	112.090	C2	C1	H16	112.090
C2	C3	C4	107.932	C2	C3	C5	110.817
C2	C3	C6	110.817	C3	C2	H17	108.008
C3	C2	H18	108.008	C3	C4	H7	111.165
C3	C4	H19	111.258	C3	C4	H20	111.258
C3	C5	H9	111.196	C3	C5	H11	111.895
C3	C5	H13	110.795	C3	C6	H10	111.196
C3	C6	H12	111.895	C3	C6	H14	110.795
C4	C3	C5	108.840	C4	C3	C6	108.840
C5	C3	C6	109.536	H7	C4	H19	107.671
H7	C4	H20	107.671	H8	C1	H15	107.216
H8	C1	H16	107.216	H9	C5	H11	107.773
H9	C5	H13	107.612	H10	C6	H12	107.773
H10	C6	H14	107.612	H11	C5	H13	107.373
H12	C6	H14	107.373	H15	C1	H16	107.681
H17	C2	H18	105.799	H19	C4	H20	107.636

Electronic energy levels

Electronic state

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

Number	Element	Mulliken
1	C	-0.295
2	C	-0.124
3	C	0.087
4	C	-0.271
5	C	-0.273
6	C	-0.273
7	H	0.080
8	H	0.086
9	H	0.081
10	H	0.081
11	H	0.086
12	H	0.086
13	H	0.081
14	H	0.081
15	H	0.093
16	H	0.093
17	H	0.069
18	H	0.069
19	H	0.081
20	H	0.081

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

	x	y	z	Total
	0.007	-0.038	0.000	0.039
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-41.812	-0.221	0.000
y	-0.221	-41.888	0.000
z	0.000	0.000	-41.745

Traceless
	x	y	z
x	0.004	-0.221	0.000
y	-0.221	-0.109	0.000
z	0.000	0.000	0.106

Polar
3z²-r²	0.211
x²-y²	0.075
xy	-0.221
xz	0.000
yz	0.000

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

	x	y	z
x	0.000	0.000	0.000
y	0.000	0.000	0.000
z	0.000	0.000	0.000

<r²> (average value of r²) Å²

<r²>	200.426
(<r²>)^1/2	14.157

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

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

States and conformations

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