CCCBDB calculation results Page

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

Energy calculated at PBEPBE/6-31G*

	hartrees
Energy at 0K	-236.723282
Energy at 298.15K	-236.738192
Nuclear repulsion energy	264.320389

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 PBEPBE/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3058	3015	45.51
2	A'	3053	3010	60.03
3	A'	3047	3004	66.60
4	A'	3041	2998	0.78
5	A'	2988	2945	22.01
6	A'	2977	2935	11.35
7	A'	2967	2925	33.14
8	A'	2953	2910	32.67
9	A'	1499	1478	11.25
10	A'	1492	1471	6.20
11	A'	1488	1467	5.38
12	A'	1469	1448	0.14
13	A'	1457	1436	0.12
14	A'	1405	1385	3.32
15	A'	1394	1374	7.07
16	A'	1371	1351	5.65
17	A'	1340	1321	0.13
18	A'	1249	1231	4.18
19	A'	1215	1198	8.60
20	A'	1074	1058	2.24
21	A'	1018	1003	3.24
22	A'	988	974	3.41
23	A'	918	905	1.31
24	A'	862	850	0.29
25	A'	702	692	0.42
26	A'	471	464	0.58
27	A'	392	387	0.02
28	A'	343	338	0.02
29	A'	258	254	0.04
30	A'	246	243	0.07
31	A"	3062	3018	34.08
32	A"	3050	3007	25.05
33	A"	3044	3000	31.63
34	A"	3041	2997	0.00
35	A"	2990	2947	21.13
36	A"	2970	2928	37.20
37	A"	1496	1475	0.24
38	A"	1485	1464	10.31
39	A"	1464	1443	0.13
40	A"	1460	1439	0.07
41	A"	1373	1353	7.99
42	A"	1311	1292	0.75
43	A"	1222	1204	1.66
44	A"	1080	1065	0.59
45	A"	978	964	0.63
46	A"	934	920	0.03
47	A"	921	908	0.42
48	A"	773	762	3.11
49	A"	407	401	0.02
50	A"	327	322	0.02
51	A"	280	276	0.00
52	A"	252	248	0.00
53	A"	204	201	0.01
54	A"	93	92	0.01

Unscaled Zero Point Vibrational Energy (zpe) 40473.1 cm^-1
Scaled (by 0.9857) Zero Point Vibrational Energy (zpe) 39894.4 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 PBEPBE/6-31G*

A	B	C
0.14164	0.08227	0.08200

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

Geometric Data calculated at PBEPBE/6-31G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.911	-1.075	0.000
C2	1.174	0.271	0.000
C3	-0.378	0.220	0.000
C4	-0.901	1.671	0.000
C5	-0.901	-0.500	1.260
C6	-0.901	-0.500	-1.260
H7	-2.006	1.696	0.000
H8	3.003	-0.917	0.000
H9	-0.525	-0.015	2.180
H10	-0.525	-0.015	-2.180
H11	-0.594	-1.560	1.286
H12	-0.594	-1.560	-1.286
H13	-2.005	-0.475	1.295
H14	-2.005	-0.475	-1.295
H15	1.668	-1.679	0.891
H16	1.668	-1.679	-0.891
H17	1.497	0.856	0.884
H18	1.497	0.856	-0.884
H19	-0.551	2.221	0.892
H20	-0.551	2.221	-0.892

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		1.5342	2.6295	3.9300	3.1343	3.1343	4.7976	1.1037	3.4364	3.4364	2.8568	2.8568	4.1677	4.1677	1.1038	1.1038	2.1637	2.1637	4.2097	4.2097
C2	1.5342		1.5533	2.5033	2.5473	2.5473	3.4848	2.1807	2.7789	2.7789	2.8517	2.8517	3.5131	3.5131	2.2005	2.2005	1.1082	1.1082	2.7527	2.7527
C3	2.6295	1.5533		1.5425	1.5422	1.5422	2.1975	3.5670	2.1972	2.1972	2.2060	2.2060	2.1922	2.1922	2.9304	2.9304	2.1688	2.1688	2.1983	2.1983
C4	3.9300	2.5033	1.5425		2.5096	2.5096	1.1050	4.6838	2.7811	2.7811	3.4906	3.4906	2.7385	2.7385	4.3149	4.3149	2.6827	2.6827	1.1053	1.1053
C5	3.1343	2.5473	1.5422	2.5096		2.5199	2.7621	4.1235	1.1053	3.4939	1.1040	2.7750	1.1049	2.7831	2.8509	3.5523	2.7804	3.4909	2.7677	3.4868
C6	3.1343	2.5473	1.5422	2.5096	2.5199		2.7621	4.1235	3.4939	1.1053	2.7750	1.1040	2.7831	1.1049	3.5523	2.8509	3.4909	2.7804	3.4868	2.7677
H7	4.7976	3.4848	2.1975	1.1050	2.7621	2.7621		5.6494	3.1418	3.1418	3.7746	3.7746	2.5277	2.5277	5.0680	5.0680	3.7092	3.7092	1.7854	1.7854
H8	1.1037	2.1807	3.5670	4.6838	4.1235	4.1235	5.6494		4.2443	4.2443	3.8735	3.8735	5.1916	5.1916	1.7769	1.7769	2.4886	2.4886	4.8246	4.8246
H9	3.4364	2.7789	2.1972	2.7811	1.1053	3.4939	3.1418	4.2443		4.3594	1.7857	3.7950	1.7844	3.8042	3.0400	4.1244	2.5551	3.7732	2.5805	3.7999
H10	3.4364	2.7789	2.1972	2.7811	3.4939	1.1053	3.1418	4.2443	4.3594		3.7950	1.7857	3.8042	1.7844	4.1244	3.0400	3.7732	2.5551	3.7999	2.5805
H11	2.8568	2.8517	2.2060	3.4906	1.1040	2.7750	3.7746	3.8735	1.7857	3.7950		2.5722	1.7801	3.1352	2.2991	3.1417	3.2202	3.8624	3.8015	4.3637
H12	2.8568	2.8517	2.2060	3.4906	2.7750	1.1040	3.7746	3.8735	3.7950	1.7857	2.5722		3.1352	1.7801	3.1417	2.2991	3.8624	3.2202	4.3637	3.8015
H13	4.1677	3.5131	2.1922	2.7385	1.1049	2.7831	2.5277	5.1916	1.7844	3.8042	1.7801	3.1352		2.5894	3.8866	4.4408	3.7691	4.3342	3.0893	3.7637
H14	4.1677	3.5131	2.1922	2.7385	2.7831	1.1049	2.5277	5.1916	3.8042	1.7844	3.1352	1.7801	2.5894		4.4408	3.8866	4.3342	3.7691	3.7637	3.0893
H15	1.1038	2.2005	2.9304	4.3149	2.8509	3.5523	5.0680	1.7769	3.0400	4.1244	2.2991	3.1417	3.8866	4.4408		1.7822	2.5413	3.0999	4.4877	4.8291
H16	1.1038	2.2005	2.9304	4.3149	3.5523	2.8509	5.0680	1.7769	4.1244	3.0400	3.1417	2.2991	4.4408	3.8866	1.7822		3.0999	2.5413	4.8291	4.4877
H17	2.1637	1.1082	2.1688	2.6827	2.7804	3.4909	3.7092	2.4886	2.5551	3.7732	3.2202	3.8624	3.7691	4.3342	2.5413	3.0999		1.7683	2.4616	3.0357
H18	2.1637	1.1082	2.1688	2.6827	3.4909	2.7804	3.7092	2.4886	3.7732	2.5551	3.8624	3.2202	4.3342	3.7691	3.0999	2.5413	1.7683		3.0357	2.4616
H19	4.2097	2.7527	2.1983	1.1053	2.7677	3.4868	1.7854	4.8246	2.5805	3.7999	3.8015	4.3637	3.0893	3.7637	4.4877	4.8291	2.4616	3.0357		1.7848
H20	4.2097	2.7527	2.1983	1.1053	3.4868	2.7677	1.7854	4.8246	3.7999	2.5805	4.3637	3.8015	3.7637	3.0893	4.8291	4.4877	3.0357	2.4616	1.7848

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	116.779	C1	C2	H17	108.867
C1	C2	H18	108.867	C2	C1	H8	110.450
C2	C1	H15	112.025	C2	C1	H16	112.025
C2	C3	C4	107.920	C2	C3	C5	110.754
C2	C3	C6	110.754	C3	C2	H17	107.974
C3	C2	H18	107.974	C3	C4	H7	111.131
C3	C4	H19	111.171	C3	C4	H20	111.171
C3	C5	H9	111.110	C3	C5	H11	111.889
C3	C5	H13	110.737	C3	C6	H10	111.110
C3	C6	H12	111.889	C3	C6	H14	110.737
C4	C3	C5	108.894	C4	C3	C6	108.894
C5	C3	C6	109.571	H7	C4	H19	107.756
H7	C4	H20	107.756	H8	C1	H15	107.213
H8	C1	H16	107.213	H9	C5	H11	107.854
H9	C5	H13	107.673	H10	C6	H12	107.854
H10	C6	H14	107.673	H11	C5	H13	107.390
H12	C6	H14	107.390	H15	C1	H16	107.666
H17	C2	H18	105.842	H19	C4	H20	107.688

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.495
2	C	-0.266
3	C	0.086
4	C	-0.475
5	C	-0.479
6	C	-0.479
7	H	0.149
8	H	0.156
9	H	0.149
10	H	0.149
11	H	0.154
12	H	0.154
13	H	0.150
14	H	0.150
15	H	0.159
16	H	0.159
17	H	0.139
18	H	0.139
19	H	0.150
20	H	0.150

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

	x	y	z	Total
	0.041	-0.005	0.000	0.041
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-41.332	0.160	0.000
y	0.160	-41.783	0.000
z	0.000	0.000	-41.457

Traceless
	x	y	z
x	0.288	0.160	0.000
y	0.160	-0.388	0.000
z	0.000	0.000	0.100

Polar
3z²-r²	0.201
x²-y²	0.451
xy	0.160
xz	0.000
yz	0.000

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

	x	y	z
x	10.289	-0.434	0.000
y	-0.434	9.706	0.000
z	0.000	0.000	9.482

<r²> (average value of r²) Å²

<r²>	197.952
(<r²>)^1/2	14.070

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

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

States and conformations

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