CCCBDB calculation results Page

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

Energy calculated at PBEPBE/cc-pVTZ

	hartrees
Energy at 0K	-236.808839
Energy at 298.15K	-236.823727
Nuclear repulsion energy	265.164754

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/cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3036	3015	50.28
2	A'	3031	3010	51.81
3	A'	3025	3004	64.02
4	A'	3019	2999	1.33
5	A'	2971	2950	23.76
6	A'	2961	2941	11.88
7	A'	2951	2931	33.08
8	A'	2940	2920	32.37
9	A'	1465	1455	13.19
10	A'	1457	1447	6.21
11	A'	1454	1444	6.81
12	A'	1435	1425	0.18
13	A'	1424	1415	0.12
14	A'	1374	1365	3.84
15	A'	1364	1354	8.73
16	A'	1340	1330	8.36
17	A'	1318	1309	0.11
18	A'	1230	1222	2.76
19	A'	1199	1191	6.35
20	A'	1059	1052	1.54
21	A'	1005	998	3.68
22	A'	974	968	2.54
23	A'	906	900	1.06
24	A'	851	845	0.25
25	A'	697	693	0.33
26	A'	468	465	0.40
27	A'	388	385	0.04
28	A'	338	336	0.01
29	A'	250	248	0.02
30	A'	240	238	0.06
31	A"	3038	3017	30.70
32	A"	3029	3008	25.05
33	A"	3022	3001	31.72
34	A"	3019	2998	0.18
35	A"	2972	2951	18.52
36	A"	2954	2934	39.94
37	A"	1460	1450	0.13
38	A"	1451	1441	11.49
39	A"	1431	1421	0.11
40	A"	1426	1417	0.08
41	A"	1342	1333	10.59
42	A"	1292	1283	0.43
43	A"	1205	1197	1.52
44	A"	1065	1057	0.32
45	A"	964	957	0.55
46	A"	920	914	0.03
47	A"	909	903	0.23
48	A"	764	759	2.65
49	A"	401	399	0.04
50	A"	323	321	0.01
51	A"	270	268	0.00
52	A"	244	243	0.00
53	A"	200	198	0.01
54	A"	97	96	0.00

Unscaled Zero Point Vibrational Energy (zpe) 39984.3 cm^-1
Scaled (by 0.9931) Zero Point Vibrational Energy (zpe) 39708.4 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/cc-pVTZ

A	B	C
0.14249	0.08276	0.08248

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

Geometric Data calculated at PBEPBE/cc-pVTZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.907	-1.070	0.000
C2	1.170	0.271	0.000
C3	-0.378	0.219	0.000
C4	-0.899	1.666	0.000
C5	-0.899	-0.499	1.257
C6	-0.899	-0.499	-1.257
H7	-1.999	1.690	0.000
H8	2.994	-0.911	0.000
H9	-0.527	-0.014	2.172
H10	-0.527	-0.014	-2.172
H11	-0.590	-1.554	1.283
H12	-0.590	-1.554	-1.283
H13	-1.998	-0.476	1.289
H14	-1.998	-0.476	-1.289
H15	1.667	-1.673	0.888
H16	1.667	-1.673	-0.888
H17	1.489	0.854	0.880
H18	1.489	0.854	-0.880
H19	-0.549	2.212	0.889
H20	-0.549	2.212	-0.889

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		1.5300	2.6230	3.9187	3.1267	3.1267	4.7828	1.0991	3.4284	3.4284	2.8488	2.8488	4.1549	4.1549	1.0992	1.0992	2.1576	2.1576	4.1953	4.1953
C2	1.5300		1.5490	2.4954	2.5402	2.5402	3.4726	2.1732	2.7709	2.7709	2.8417	2.8417	3.5013	3.5013	2.1936	2.1936	1.1034	1.1034	2.7420	2.7420
C3	2.6230	1.5490		1.5380	1.5379	1.5379	2.1895	3.5561	2.1893	2.1893	2.1983	2.1983	2.1839	2.1839	2.9234	2.9234	2.1597	2.1597	2.1898	2.1898
C4	3.9187	2.4954	1.5380		2.5028	2.5028	1.1003	4.6684	2.7706	2.7706	3.4792	3.4792	2.7306	2.7306	4.3030	4.3030	2.6710	2.6710	1.1006	1.1006
C5	3.1267	2.5402	1.5379	2.5028		2.5132	2.7535	4.1114	1.1007	3.4825	1.0992	2.7674	1.1002	2.7728	2.8455	3.5438	2.7703	3.4785	2.7583	3.4751
C6	3.1267	2.5402	1.5379	2.5028	2.5132		2.7535	4.1114	3.4825	1.1007	2.7674	1.0992	2.7728	1.1002	3.5438	2.8455	3.4785	2.7703	3.4751	2.7583
H7	4.7828	3.4726	2.1895	1.1003	2.7535	2.7535		5.6300	3.1287	3.1287	3.7622	3.7622	2.5208	2.5208	5.0534	5.0534	3.6930	3.6930	1.7786	1.7786
H8	1.0991	2.1732	3.5561	4.6684	4.1114	4.1114	5.6300		4.2329	4.2329	3.8612	3.8612	5.1744	5.1744	1.7691	1.7691	2.4815	2.4815	4.8066	4.8066
H9	3.4284	2.7709	2.1893	2.7706	1.1007	3.4825	3.1287	4.2329		4.3438	1.7789	3.7833	1.7774	3.7889	3.0353	4.1139	2.5465	3.7594	2.5696	3.7849
H10	3.4284	2.7709	2.1893	2.7706	3.4825	1.1007	3.1287	4.2329	4.3438		3.7833	1.7789	3.7889	1.7774	4.1139	3.0353	3.7594	2.5465	3.7849	2.5696
H11	2.8488	2.8417	2.1983	3.4792	1.0992	2.7674	3.7622	3.8612	1.7789	3.7833		2.5666	1.7730	3.1239	2.2948	3.1341	3.2070	3.8477	3.7869	4.3478
H12	2.8488	2.8417	2.1983	3.4792	2.7674	1.0992	3.7622	3.8612	3.7833	1.7789	2.5666		3.1239	1.7730	3.1341	2.2948	3.8477	3.2070	4.3478	3.7869
H13	4.1549	3.5013	2.1839	2.7306	1.1002	2.7728	2.5208	5.1744	1.7774	3.7889	1.7730	3.1239		2.5776	3.8765	4.4275	3.7547	4.3170	3.0801	3.7509
H14	4.1549	3.5013	2.1839	2.7306	2.7728	1.1002	2.5208	5.1744	3.7889	1.7774	3.1239	1.7730	2.5776		4.4275	3.8765	4.3170	3.7547	3.7509	3.0801
H15	1.0992	2.1936	2.9234	4.3030	2.8455	3.5438	5.0534	1.7691	3.0353	4.1139	2.2948	3.1341	3.8765	4.4275		1.7751	2.5336	3.0895	4.4730	4.8129
H16	1.0992	2.1936	2.9234	4.3030	3.5438	2.8455	5.0534	1.7691	4.1139	3.0353	3.1341	2.2948	4.4275	3.8765	1.7751		3.0895	2.5336	4.8129	4.4730
H17	2.1576	1.1034	2.1597	2.6710	2.7703	3.4785	3.6930	2.4815	2.5465	3.7594	3.2070	3.8477	3.7547	4.3170	2.5336	3.0895		1.7609	2.4493	3.0216
H18	2.1576	1.1034	2.1597	2.6710	3.4785	2.7703	3.6930	2.4815	3.7594	2.5465	3.8477	3.2070	4.3170	3.7547	3.0895	2.5336	1.7609		3.0216	2.4493
H19	4.1953	2.7420	2.1898	1.1006	2.7583	3.4751	1.7786	4.8066	2.5696	3.7849	3.7869	4.3478	3.0801	3.7509	4.4730	4.8129	2.4493	3.0216		1.7779
H20	4.1953	2.7420	2.1898	1.1006	3.4751	2.7583	1.7786	4.8066	3.7849	2.5696	4.3478	3.7869	3.7509	3.0801	4.8129	4.4730	3.0216	2.4493	1.7779

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	116.837	C1	C2	H17	108.956
C1	C2	H18	108.956	C2	C1	H8	110.430
C2	C1	H15	112.053	C2	C1	H16	112.053
C2	C3	C4	107.870	C2	C3	C5	110.747
C2	C3	C6	110.747	C3	C2	H17	107.843
C3	C2	H18	107.843	C3	C4	H7	111.091
C3	C4	H19	111.100	C3	C4	H20	111.100
C3	C5	H9	111.063	C3	C5	H11	111.868
C3	C5	H13	110.654	C3	C6	H10	111.063
C3	C6	H12	111.868	C3	C6	H14	110.654
C4	C3	C5	108.916	C4	C3	C6	108.916
C5	C3	C6	109.590	H7	C4	H19	107.825
H7	C4	H20	107.825	H8	C1	H15	107.173
H8	C1	H16	107.173	H9	C5	H11	107.924
H9	C5	H13	107.722	H10	C6	H12	107.924
H10	C6	H14	107.722	H11	C5	H13	107.432
H12	C6	H14	107.432	H15	C1	H16	107.706
H17	C2	H18	105.865	H19	C4	H20	107.743

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBE/cc-pVTZ Charges (e)

Number	Element	Mulliken
1	C	-0.309
2	C	-0.123
3	C	0.102
4	C	-0.276
5	C	-0.278
6	C	-0.278
7	H	0.081
8	H	0.096
9	H	0.082
10	H	0.082
11	H	0.085
12	H	0.085
13	H	0.083
14	H	0.083
15	H	0.092
16	H	0.092
17	H	0.070
18	H	0.070
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
	0.058	0.008	0.000	0.058
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-42.349	0.213	0.000
y	0.213	-42.932	0.000
z	0.000	0.000	-42.460

Traceless
	x	y	z
x	0.346	0.213	0.000
y	0.213	-0.527	0.000
z	0.000	0.000	0.180

Polar
3z²-r²	0.361
x²-y²	0.582
xy	0.213
xz	0.000
yz	0.000

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

	x	y	z
x	11.909	-0.539	0.000
y	-0.539	11.423	0.000
z	0.000	0.000	11.030

<r²> (average value of r²) Å²

<r²>	197.568
(<r²>)^1/2	14.056

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

using model chemistry: PBEPBE/cc-pVTZ

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/cc-pVTZ

States and conformations

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