CCCBDB calculation results Page

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

Energy calculated at B3LYP/LANL2DZ

	hartrees
Energy at 0K	-237.045317
Energy at 298.15K	-237.060386
Nuclear repulsion energy	263.680801

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 B3LYP/LANL2DZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3129	3008	83.70
2	A'	3120	2999	176.56
3	A'	3118	2997	8.27
4	A'	3110	2989	1.72
5	A'	3043	2924	21.22
6	A'	3034	2916	20.08
7	A'	3022	2905	55.84
8	A'	3017	2900	33.76
9	A'	1542	1482	19.06
10	A'	1535	1476	14.43
11	A'	1531	1471	12.29
12	A'	1515	1456	0.16
13	A'	1506	1447	0.20
14	A'	1449	1393	5.56
15	A'	1437	1382	22.87
16	A'	1421	1366	13.95
17	A'	1382	1328	1.22
18	A'	1294	1244	7.72
19	A'	1252	1204	10.76
20	A'	1105	1062	4.42
21	A'	1045	1005	7.02
22	A'	1025	986	4.32
23	A'	943	906	1.98
24	A'	881	847	0.40
25	A'	705	678	0.45
26	A'	486	467	1.02
27	A'	409	393	0.05
28	A'	354	341	0.10
29	A'	269	258	0.01
30	A'	254	244	0.05
31	A"	3135	3014	60.92
32	A"	3121	3000	58.06
33	A"	3112	2991	31.65
34	A"	3108	2988	0.35
35	A"	3064	2945	20.86
36	A"	3026	2909	48.81
37	A"	1538	1478	0.04
38	A"	1526	1466	19.69
39	A"	1513	1454	0.53
40	A"	1506	1448	0.28
41	A"	1422	1367	21.24
42	A"	1343	1291	2.87
43	A"	1259	1210	3.38
44	A"	1110	1067	1.26
45	A"	1013	974	1.40
46	A"	972	934	0.01
47	A"	945	909	0.46
48	A"	798	767	5.71
49	A"	419	403	0.06
50	A"	332	319	0.01
51	A"	279	268	0.00
52	A"	238	229	0.00
53	A"	196	188	0.00
54	A"	93	89	0.00

Unscaled Zero Point Vibrational Energy (zpe) 41499.0 cm^-1
Scaled (by 0.9612) Zero Point Vibrational Energy (zpe) 39888.9 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 B3LYP/LANL2DZ

A	B	C
0.14067	0.08163	0.08135

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

Geometric Data calculated at B3LYP/LANL2DZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.033	-2.202	0.000
C2	0.833	-0.881	0.000
C3	0.000	0.439	0.000
C4	0.993	1.631	0.000
C5	-0.890	0.527	1.266
C6	-0.890	0.527	-1.266
H7	0.457	2.591	0.000
H8	0.717	-3.061	0.000
H9	-0.286	0.440	2.180
H10	-0.286	0.440	-2.180
H11	-1.649	-0.266	1.285
H12	-1.649	-0.266	-1.285
H13	-1.417	1.491	1.302
H14	-1.417	1.491	-1.302
H15	-0.606	-2.291	0.887
H16	-0.606	-2.291	-0.887
H17	1.494	-0.869	0.881
H18	1.494	-0.869	-0.881
H19	1.640	1.606	0.888
H20	1.640	1.606	-0.888

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	2.6407	3.9517	3.1471	3.1471	4.8113	1.0984	3.4398	3.4398	2.8682	2.8682	4.1756	4.1756	1.0972	1.0972	2.1656	2.1656	4.2279	4.2279
C2	1.5442		1.5608	2.5177	2.5609	2.5609	3.4922	2.1833	2.7838	2.7838	2.8616	2.8616	3.5193	3.5193	2.2016	2.2016	1.1018	1.1018	2.7619	2.7619
C3	2.6407	1.5608		1.5522	1.5506	1.5506	2.2002	3.5727	2.1988	2.1988	2.2056	2.2056	2.1933	2.1933	2.9334	2.9334	2.1722	2.1722	2.2006	2.2006
C4	3.9517	2.5177	1.5522		2.5240	2.5240	1.0988	4.7010	2.7944	2.7944	3.4970	3.4970	2.7428	2.7428	4.3278	4.3278	2.6978	2.6978	1.0992	1.0992
C5	3.1471	2.5609	1.5506	2.5240		2.5330	2.7709	4.1310	1.0992	3.5004	1.0973	2.7773	1.0988	2.7936	2.8577	3.5583	2.7897	3.4997	2.7767	3.4943
C6	3.1471	2.5609	1.5506	2.5240	2.5330		2.7709	4.1310	3.5004	1.0992	2.7773	1.0973	2.7936	1.0988	3.5583	2.8577	3.4997	2.7897	3.4943	2.7767
H7	4.8113	3.4922	2.2002	1.0988	2.7709	2.7709		5.6581	3.1516	3.1516	3.7743	3.7743	2.5332	2.5332	5.0743	5.0743	3.7174	3.7174	1.7767	1.7767
H8	1.0984	2.1833	3.5727	4.7010	4.1310	4.1310	5.6581		4.2445	4.2445	3.8809	3.8809	5.1936	5.1936	1.7697	1.7697	2.4879	2.4879	4.8405	4.8405
H9	3.4398	2.7838	2.1988	2.7944	1.0992	3.5004	3.1516	4.2445		4.3604	1.7768	3.7897	1.7765	3.8095	3.0381	4.1193	2.5624	3.7753	2.5959	3.8060
H10	3.4398	2.7838	2.1988	2.7944	3.5004	1.0992	3.1516	4.2445	4.3604		3.7897	1.7768	3.8095	1.7765	4.1193	3.0381	3.7753	2.5624	3.8060	2.5959
H11	2.8682	2.8616	2.2056	3.4970	1.0973	2.7773	3.7743	3.8809	1.7768	3.7897		2.5698	1.7722	3.1358	2.3120	3.1473	3.2254	3.8644	3.8049	4.3638
H12	2.8682	2.8616	2.2056	3.4970	2.7773	1.0973	3.7743	3.8809	3.7897	1.7768	2.5698		3.1358	1.7722	3.1473	2.3120	3.8644	3.2254	4.3638	3.8049
H13	4.1756	3.5193	2.1933	2.7428	1.0988	2.7936	2.5332	5.1936	1.7765	3.8095	1.7722	3.1358		2.6044	3.8900	4.4446	3.7708	4.3371	3.0869	3.7624
H14	4.1756	3.5193	2.1933	2.7428	2.7936	1.0988	2.5332	5.1936	3.8095	1.7765	3.1358	1.7722	2.6044		4.4446	3.8900	4.3371	3.7708	3.7624	3.0869
H15	1.0972	2.2016	2.9334	4.3278	2.8577	3.5583	5.0743	1.7697	3.0381	4.1193	2.3120	3.1473	3.8900	4.4446		1.7747	2.5368	3.0926	4.4984	4.8361
H16	1.0972	2.2016	2.9334	4.3278	3.5583	2.8577	5.0743	1.7697	4.1193	3.0381	3.1473	2.3120	4.4446	3.8900	1.7747		3.0926	2.5368	4.8361	4.4984
H17	2.1656	1.1018	2.1722	2.6978	2.7897	3.4997	3.7174	2.4879	2.5624	3.7753	3.2254	3.8644	3.7708	4.3371	2.5368	3.0926		1.7629	2.4793	3.0461
H18	2.1656	1.1018	2.1722	2.6978	3.4997	2.7897	3.7174	2.4879	3.7753	2.5624	3.8644	3.2254	4.3371	3.7708	3.0926	2.5368	1.7629		3.0461	2.4793
H19	4.2279	2.7619	2.2006	1.0992	2.7767	3.4943	1.7767	4.8405	2.5959	3.8060	3.8049	4.3638	3.0869	3.7624	4.4984	4.8361	2.4793	3.0461		1.7766
H20	4.2279	2.7619	2.2006	1.0992	3.4943	2.7767	1.7767	4.8405	3.8060	2.5959	4.3638	3.8049	3.7624	3.0869	4.8361	4.4984	3.0461	2.4793	1.7766

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	116.522	C1	C2	H17	108.705
C1	C2	H18	108.705	C2	C1	H8	110.280
C2	C1	H15	111.796	C2	C1	H16	111.796
C2	C3	C4	107.955	C2	C3	C5	110.784
C2	C3	C6	110.784	C3	C2	H17	108.095
C3	C2	H18	108.095	C3	C4	H7	111.033
C3	C4	H19	111.044	C3	C4	H20	111.044
C3	C5	H9	111.009	C3	C5	H11	111.660
C3	C5	H13	110.597	C3	C6	H10	111.009
C3	C6	H12	111.660	C3	C6	H14	110.597
C4	C3	C5	108.871	C4	C3	C6	108.871
C5	C3	C6	109.520	H7	C4	H19	107.871
H7	C4	H20	107.871	H8	C1	H15	107.413
H8	C1	H16	107.413	H9	C5	H11	107.973
H9	C5	H13	107.845	H10	C6	H12	107.973
H10	C6	H14	107.845	H11	C5	H13	107.598
H12	C6	H14	107.598	H15	C1	H16	107.937
H17	C2	H18	106.253	H19	C4	H20	107.831

Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/LANL2DZ Charges (e)

Number	Element	Mulliken
1	C	-0.687
2	C	-0.318
3	C	0.373
4	C	-0.678
5	C	-0.689
6	C	-0.689
7	H	0.192
8	H	0.196
9	H	0.192
10	H	0.192
11	H	0.199
12	H	0.199
13	H	0.191
14	H	0.191
15	H	0.206
16	H	0.206
17	H	0.172
18	H	0.172
19	H	0.192
20	H	0.192

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

	x	y	z	Total
	0.066	-0.015	0.000	0.067
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-41.358	-0.351	0.000
y	-0.351	-41.534	0.000
z	0.000	0.000	-41.260

Traceless
	x	y	z
x	0.039	-0.351	0.000
y	-0.351	-0.225	0.000
z	0.000	0.000	0.186

Polar
3z²-r²	0.371
x²-y²	0.176
xy	-0.351
xz	0.000
yz	0.000

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

	x	y	z
x	10.017	-0.029	0.000
y	-0.029	9.087	0.001
z	0.000	0.001	9.099

<r²> (average value of r²) Å²

<r²>	198.952
(<r²>)^1/2	14.105

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

using model chemistry: B3LYP/LANL2DZ

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: B3LYP/LANL2DZ

States and conformations

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