CCCBDB calculation results Page

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

Energy calculated at B3LYP/TZVP

	hartrees
Energy at 0K	-237.168823
Energy at 298.15K	-237.183957
HF Energy	-237.168823
Nuclear repulsion energy	265.530495

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/TZVP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3097	2990	63.98
2	A'	3089	2982	81.84
3	A'	3086	2980	46.11
4	A'	3079	2972	1.67
5	A'	3036	2931	17.65
6	A'	3029	2924	17.88
7	A'	3017	2913	33.43
8	A'	3007	2903	29.97
9	A'	1522	1470	14.71
10	A'	1515	1462	7.18
11	A'	1512	1460	6.20
12	A'	1494	1443	0.12
13	A'	1484	1433	0.15
14	A'	1436	1386	4.23
15	A'	1422	1373	7.65
16	A'	1401	1353	7.67
17	A'	1376	1329	0.02
18	A'	1274	1230	3.59
19	A'	1239	1196	6.79
20	A'	1095	1057	2.03
21	A'	1024	988	2.62
22	A'	1014	979	1.95
23	A'	930	898	0.63
24	A'	870	840	0.14
25	A'	708	684	0.23
26	A'	486	469	0.22
27	A'	407	393	0.08
28	A'	354	342	0.01
29	A'	262	253	0.02
30	A'	253	244	0.03
31	A"	3101	2994	33.19
32	A"	3089	2982	39.60
33	A"	3082	2976	29.99
34	A"	3079	2972	0.10
35	A"	3036	2931	18.06
36	A"	3021	2916	38.45
37	A"	1517	1465	0.01
38	A"	1508	1456	12.60
39	A"	1490	1438	0.13
40	A"	1486	1434	0.10
41	A"	1403	1355	9.77
42	A"	1342	1295	0.76
43	A"	1249	1205	2.19
44	A"	1107	1069	0.24
45	A"	1003	969	0.64
46	A"	961	928	0.01
47	A"	932	900	0.02
48	A"	793	765	2.15
49	A"	421	406	0.07
50	A"	336	324	0.01
51	A"	281	271	0.00
52	A"	251	242	0.00
53	A"	206	198	0.00
54	A"	93	90	0.00

Unscaled Zero Point Vibrational Energy (zpe) 41151.3 cm^-1
Scaled (by 0.9654) Zero Point Vibrational Energy (zpe) 39727.5 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 B3LYP/TZVP

A	B	C
0.14277	0.08276	0.08247

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

Geometric Data calculated at B3LYP/TZVP

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.905	-1.075	0.000
C2	1.170	0.270	0.000
C3	-0.376	0.220	0.000
C4	-0.898	1.668	0.000
C5	-0.898	-0.498	1.257
C6	-0.898	-0.498	-1.257
H7	-1.991	1.691	0.000
H8	2.985	-0.913	0.000
H9	-0.525	-0.019	2.166
H10	-0.525	-0.019	-2.166
H11	-0.597	-1.547	1.281
H12	-0.597	-1.547	-1.281
H13	-1.991	-0.471	1.289
H14	-1.991	-0.471	-1.289
H15	1.665	-1.672	0.882
H16	1.665	-1.672	-0.882
H17	1.491	0.846	0.875
H18	1.491	0.846	-0.875
H19	-0.552	2.212	0.883
H20	-0.552	2.212	-0.883

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		1.5316	2.6228	3.9216	3.1253	3.1253	4.7777	1.0923	3.4213	3.4213	2.8496	2.8496	4.1473	4.1473	1.0918	1.0918	2.1501	2.1501	4.1973	4.1973
C2	1.5316		1.5475	2.4970	2.5390	2.5390	3.4663	2.1662	2.7652	2.7652	2.8395	2.8395	3.4932	3.4932	2.1890	2.1890	1.0955	1.0955	2.7422	2.7422
C3	2.6228	1.5475		1.5394	1.5383	1.5383	2.1845	3.5473	2.1838	2.1838	2.1935	2.1935	2.1785	2.1785	2.9197	2.9197	2.1551	2.1551	2.1862	2.1862
C4	3.9216	2.4970	1.5394		2.5042	2.5042	1.0930	4.6631	2.7708	2.7708	3.4742	3.4742	2.7263	2.7263	4.3017	4.3017	2.6742	2.6742	1.0934	1.0934
C5	3.1253	2.5390	1.5383	2.5042		2.5131	2.7506	4.1026	1.0931	3.4756	1.0920	2.7622	1.0932	2.7706	2.8442	3.5388	2.7676	3.4723	2.7576	3.4702
C6	3.1253	2.5390	1.5383	2.5042	2.5131		2.7506	4.1026	3.4756	1.0931	2.7622	1.0920	2.7706	1.0932	3.5388	2.8442	3.4723	2.7676	3.4702	2.7576
H7	4.7777	3.4663	2.1845	1.0930	2.7506	2.7506		5.6165	3.1251	3.1251	3.7514	3.7514	2.5177	2.5177	5.0454	5.0454	3.6886	3.6886	1.7668	1.7668
H8	1.0923	2.1662	3.5473	4.6631	4.1026	4.1026	5.6165		4.2198	4.2198	3.8561	3.8561	5.1590	5.1590	1.7593	1.7593	2.4680	2.4680	4.8020	4.8020
H9	3.4213	2.7652	2.1838	2.7708	1.0931	3.4756	3.1251	4.2198		4.3312	1.7670	3.7705	1.7665	3.7802	3.0287	4.1005	2.5452	3.7492	2.5741	3.7782
H10	3.4213	2.7652	2.1838	2.7708	3.4756	1.0931	3.1251	4.2198	4.3312		3.7705	1.7670	3.7802	1.7665	4.1005	3.0287	3.7492	2.5452	3.7782	2.5741
H11	2.8496	2.8395	2.1935	3.4742	1.0920	2.7622	3.7514	3.8561	1.7670	3.7705		2.5616	1.7611	3.1156	2.3000	3.1320	3.2013	3.8380	3.7806	4.3378
H12	2.8496	2.8395	2.1935	3.4742	2.7622	1.0920	3.7514	3.8561	3.7705	1.7670	2.5616		3.1156	1.7611	3.1320	2.3000	3.8380	3.2013	4.3378	3.7806
H13	4.1473	3.4932	2.1785	2.7263	1.0932	2.7706	2.5177	5.1590	1.7665	3.7802	1.7611	3.1156		2.5789	3.8694	4.4184	3.7454	4.3059	3.0717	3.7402
H14	4.1473	3.4932	2.1785	2.7263	2.7706	1.0932	2.5177	5.1590	3.7802	1.7665	3.1156	1.7611	2.5789		4.4184	3.8694	4.3059	3.7454	3.7402	3.0717
H15	1.0918	2.1890	2.9197	4.3017	2.8442	3.5388	5.0454	1.7593	3.0287	4.1005	2.3000	3.1320	3.8694	4.4184		1.7642	2.5233	3.0747	4.4723	4.8080
H16	1.0918	2.1890	2.9197	4.3017	3.5388	2.8442	5.0454	1.7593	4.1005	3.0287	3.1320	2.3000	4.4184	3.8694	1.7642		3.0747	2.5233	4.8080	4.4723
H17	2.1501	1.0955	2.1551	2.6742	2.7676	3.4723	3.6886	2.4680	2.5452	3.7492	3.2013	3.8380	3.7454	4.3059	2.5233	3.0747		1.7497	2.4581	3.0219
H18	2.1501	1.0955	2.1551	2.6742	3.4723	2.7676	3.6886	2.4680	3.7492	2.5452	3.8380	3.2013	4.3059	3.7454	3.0747	2.5233	1.7497		3.0219	2.4581
H19	4.1973	2.7422	2.1862	1.0934	2.7576	3.4702	1.7668	4.8020	2.5741	3.7782	3.7806	4.3378	3.0717	3.7402	4.4723	4.8080	2.4581	3.0219		1.7658
H20	4.1973	2.7422	2.1862	1.0934	3.4702	2.7576	1.7668	4.8020	3.7782	2.5741	4.3378	3.7806	3.7402	3.0717	4.8080	4.4723	3.0219	2.4581	1.7658

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	116.816	C1	C2	H17	108.721
C1	C2	H18	108.721	C2	C1	H8	110.169
C2	C1	H15	112.014	C2	C1	H16	112.014
C2	C3	C4	107.979	C2	C3	C5	110.732
C2	C3	C6	110.732	C3	C2	H17	108.037
C3	C2	H18	108.037	C3	C4	H7	111.029
C3	C4	H19	111.145	C3	C4	H20	111.145
C3	C5	H9	111.046	C3	C5	H11	111.888
C3	C5	H13	110.615	C3	C6	H10	111.046
C3	C6	H12	111.888	C3	C6	H14	110.615
C4	C3	C5	108.906	C4	C3	C6	108.906
C5	C3	C6	109.535	H7	C4	H19	107.826
H7	C4	H20	107.826	H8	C1	H15	107.316
H8	C1	H16	107.316	H9	C5	H11	107.922
H9	C5	H13	107.802	H10	C6	H12	107.922
H10	C6	H14	107.802	H11	C5	H13	107.392
H12	C6	H14	107.392	H15	C1	H16	107.783
H17	C2	H18	105.989	H19	C4	H20	107.710

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.386
2	C	-0.189
3	C	0.067
4	C	-0.354
5	C	-0.393
6	C	-0.393
7	H	0.119
8	H	0.124
9	H	0.117
10	H	0.117
11	H	0.124
12	H	0.124
13	H	0.119
14	H	0.119
15	H	0.117
16	H	0.117
17	H	0.110
18	H	0.110
19	H	0.116
20	H	0.116

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

	x	y	z	Total
	0.060	0.008	0.000	0.060
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-42.488	0.212	0.000
y	0.212	-43.042	0.000
z	0.000	0.000	-42.590

Traceless
	x	y	z
x	0.328	0.212	0.000
y	0.212	-0.504	0.000
z	0.000	0.000	0.175

Polar
3z²-r²	0.351
x²-y²	0.555
xy	0.212
xz	0.000
yz	0.000

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

	x	y	z
x	11.372	-0.465	0.000
y	-0.465	10.920	0.000
z	0.000	0.000	10.622

<r²> (average value of r²) Å²

<r²>	197.453
(<r²>)^1/2	14.052

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

using model chemistry: B3LYP/TZVP

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/TZVP

States and conformations

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