CCCBDB calculation results Page

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

Energy calculated at TPSSh/cc-pVTZ

	hartrees
Energy at 0K	-237.183954
Energy at 298.15K	-237.198897
HF Energy	-237.183954
Nuclear repulsion energy	265.894644

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 TPSSh/cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3089	2991	62.90
2	A'	3083	2985	65.86
3	A'	3078	2980	77.08
4	A'	3072	2974	1.20
5	A'	3028	2932	23.57
6	A'	3017	2922	14.39
7	A'	3007	2912	38.45
8	A'	2999	2904	34.48
9	A'	1525	1477	11.00
10	A'	1519	1471	4.71
11	A'	1516	1467	5.55
12	A'	1497	1450	0.16
13	A'	1487	1440	0.11
14	A'	1430	1385	3.01
15	A'	1418	1373	5.33
16	A'	1396	1352	4.89
17	A'	1366	1323	0.15
18	A'	1272	1232	2.75
19	A'	1237	1197	6.22
20	A'	1092	1058	1.50
21	A'	1022	989	1.98
22	A'	1003	971	2.16
23	A'	926	897	0.63
24	A'	866	839	0.17
25	A'	703	681	0.25
26	A'	468	453	0.24
27	A'	379	367	0.09
28	A'	332	321	0.00
29	A'	246	239	0.03
30	A'	238	230	0.03
31	A"	3094	2996	40.35
32	A"	3082	2984	31.12
33	A"	3074	2977	37.14
34	A"	3071	2974	0.28
35	A"	3029	2933	19.58
36	A"	3010	2915	44.45
37	A"	1521	1473	0.09
38	A"	1511	1464	9.48
39	A"	1494	1446	0.09
40	A"	1490	1443	0.10
41	A"	1398	1354	6.48
42	A"	1334	1292	0.48
43	A"	1246	1207	1.76
44	A"	1103	1068	0.14
45	A"	992	960	0.49
46	A"	948	918	0.02
47	A"	929	899	0.06
48	A"	780	755	2.00
49	A"	393	380	0.09
50	A"	318	308	0.00
51	A"	269	261	0.00
52	A"	243	236	0.00
53	A"	200	194	0.01
54	A"	95	92	0.00

Unscaled Zero Point Vibrational Energy (zpe) 40968.8 cm^-1
Scaled (by 0.9683) Zero Point Vibrational Energy (zpe) 39670.1 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 TPSSh/cc-pVTZ

A	B	C
0.14309	0.08314	0.08286

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

Geometric Data calculated at TPSSh/cc-pVTZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.894	-1.077	0.000
C2	1.169	0.271	0.000
C3	-0.374	0.220	0.000
C4	-0.895	1.666	0.000
C5	-0.895	-0.496	1.255
C6	-0.895	-0.496	-1.255
H7	-1.988	1.687	0.000
H8	2.975	-0.922	0.000
H9	-0.523	-0.014	2.163
H10	-0.523	-0.014	-2.163
H11	-0.587	-1.545	1.278
H12	-0.587	-1.545	-1.278
H13	-1.988	-0.472	1.284
H14	-1.988	-0.472	-1.284
H15	1.648	-1.671	0.883
H16	1.648	-1.671	-0.883
H17	1.489	0.846	0.877
H18	1.489	0.846	-0.877
H19	-0.546	2.208	0.884
H20	-0.546	2.208	-0.884

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		1.5305	2.6129	3.9115	3.1122	3.1122	4.7652	1.0925	3.4128	3.4128	2.8298	2.8298	4.1326	4.1326	1.0924	1.0924	2.1512	2.1512	4.1866	4.1866
C2	1.5305		1.5440	2.4909	2.5340	2.5340	3.4598	2.1644	2.7604	2.7604	2.8311	2.8311	3.4876	3.4876	2.1867	2.1867	1.0960	1.0960	2.7343	2.7343
C3	2.6129	1.5440		1.5367	1.5360	1.5360	2.1806	3.5388	2.1805	2.1805	2.1899	2.1899	2.1750	2.1750	2.9064	2.9064	2.1523	2.1523	2.1824	2.1824
C4	3.9115	2.4909	1.5367		2.5006	2.5006	1.0935	4.6553	2.7638	2.7638	3.4700	3.4700	2.7233	2.7233	4.2876	4.2876	2.6693	2.6693	1.0938	1.0938
C5	3.1122	2.5340	1.5360	2.5006		2.5099	2.7457	4.0901	1.0935	3.4718	1.0927	2.7589	1.0937	2.7644	2.8252	3.5233	2.7617	3.4680	2.7522	3.4659
C6	3.1122	2.5340	1.5360	2.5006	2.5099		2.7457	4.0901	3.4718	1.0935	2.7589	1.0927	2.7644	1.0937	3.5233	2.8252	3.4680	2.7617	3.4659	2.7522
H7	4.7652	3.4598	2.1806	1.0935	2.7457	2.7457		5.6068	3.1173	3.1173	3.7473	3.7473	2.5123	2.5123	5.0276	5.0276	3.6834	3.6834	1.7694	1.7694
H8	1.0925	2.1644	3.5388	4.6553	4.0901	4.0901	5.6068		4.2114	4.2114	3.8356	3.8356	5.1457	5.1457	1.7616	1.7616	2.4695	2.4695	4.7935	4.7935
H9	3.4128	2.7604	2.1805	2.7638	1.0935	3.4718	3.1173	4.2114		4.3258	1.7695	3.7671	1.7688	3.7733	3.0161	4.0908	2.5379	3.7449	2.5637	3.7711
H10	3.4128	2.7604	2.1805	2.7638	3.4718	1.0935	3.1173	4.2114	4.3258		3.7671	1.7695	3.7733	1.7688	4.0908	3.0161	3.7449	2.5379	3.7711	2.5637
H11	2.8298	2.8311	2.1899	3.4700	1.0927	2.7589	3.7473	3.8356	1.7695	3.7671		2.5568	1.7640	3.1109	2.2731	3.1115	3.1918	3.8301	3.7740	4.3317
H12	2.8298	2.8311	2.1899	3.4700	2.7589	1.0927	3.7473	3.8356	3.7671	1.7695	2.5568		3.1109	1.7640	3.1115	2.2731	3.8301	3.1918	4.3317	3.7740
H13	4.1326	3.4876	2.1750	2.7233	1.0937	2.7644	2.5123	5.1457	1.7688	3.7733	1.7640	3.1109		2.5681	3.8489	4.3987	3.7404	4.3003	3.0694	3.7366
H14	4.1326	3.4876	2.1750	2.7233	2.7644	1.0937	2.5123	5.1457	3.7733	1.7688	3.1109	1.7640	2.5681		4.3987	3.8489	4.3003	3.7404	3.7366	3.0694
H15	1.0924	2.1867	2.9064	4.2876	2.8252	3.5233	5.0276	1.7616	3.0161	4.0908	2.2731	3.1115	3.8489	4.3987		1.7657	2.5219	3.0750	4.4571	4.7945
H16	1.0924	2.1867	2.9064	4.2876	3.5233	2.8252	5.0276	1.7616	4.0908	3.0161	3.1115	2.2731	4.3987	3.8489	1.7657		3.0750	2.5219	4.7945	4.4571
H17	2.1512	1.0960	2.1523	2.6693	2.7617	3.4680	3.6834	2.4695	2.5379	3.7449	3.1918	3.8301	3.7404	4.3003	2.5219	3.0750		1.7530	2.4497	3.0167
H18	2.1512	1.0960	2.1523	2.6693	3.4680	2.7617	3.6834	2.4695	3.7449	2.5379	3.8301	3.1918	4.3003	3.7404	3.0750	2.5219	1.7530		3.0167	2.4497
H19	4.1866	2.7343	2.1824	1.0938	2.7522	3.4659	1.7694	4.7935	2.5637	3.7711	3.7740	4.3317	3.0694	3.7366	4.4571	4.7945	2.4497	3.0167		1.7681
H20	4.1866	2.7343	2.1824	1.0938	3.4659	2.7522	1.7694	4.7935	3.7711	2.5637	4.3317	3.7740	3.7366	3.0694	4.7945	4.4571	3.0167	2.4497	1.7681

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	116.390	C1	C2	H17	108.857
C1	C2	H18	108.857	C2	C1	H8	110.093
C2	C1	H15	111.877	C2	C1	H16	111.877
C2	C3	C4	107.908	C2	C3	C5	110.716
C2	C3	C6	110.716	C3	C2	H17	108.028
C3	C2	H18	108.028	C3	C4	H7	110.879
C3	C4	H19	111.001	C3	C4	H20	111.001
C3	C5	H9	110.923	C3	C5	H11	111.717
C3	C5	H13	110.471	C3	C6	H10	110.923
C3	C6	H12	111.717	C3	C6	H14	110.471
C4	C3	C5	108.937	C4	C3	C6	108.937
C5	C3	C6	109.575	H7	C4	H19	107.989
H7	C4	H20	107.989	H8	C1	H15	107.472
H8	C1	H16	107.472	H9	C5	H11	108.072
H9	C5	H13	107.936	H10	C6	H12	108.072
H10	C6	H14	107.936	H11	C5	H13	107.572
H12	C6	H14	107.572	H15	C1	H16	107.844
H17	C2	H18	106.217	H19	C4	H20	107.847

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.246
2	C	-0.075
3	C	0.082
4	C	-0.208
5	C	-0.213
6	C	-0.213
7	H	0.060
8	H	0.075
9	H	0.061
10	H	0.061
11	H	0.066
12	H	0.066
13	H	0.061
14	H	0.061
15	H	0.072
16	H	0.072
17	H	0.050
18	H	0.050
19	H	0.060
20	H	0.060

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

	x	y	z	Total
	0.055	0.010	0.000	0.056
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

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

	x	y	z
x	11.508	-0.521	0.000
y	-0.521	11.049	0.000
z	0.000	0.000	10.669

<r²> (average value of r²) Å²

<r²>	196.415
(<r²>)^1/2	14.015

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

using model chemistry: TPSSh/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: TPSSh/cc-pVTZ

States and conformations

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