CCCBDB calculation results Page

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

Energy calculated at wB97X-D/aug-cc-pVTZ

	hartrees
Energy at 0K	-237.099860
Energy at 298.15K
HF Energy	-237.099860
Nuclear repulsion energy	266.730029

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 wB97X-D/aug-cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3125	2989	42.12
2	A'	3118	2983	62.57
3	A'	3115	2980	68.55
4	A'	3109	2975	3.84
5	A'	3054	2921	20.89
6	A'	3045	2912	14.16
7	A'	3036	2905	35.97
8	A'	3026	2895	33.64
9	A'	1527	1460	13.48
10	A'	1514	1448	8.87
11	A'	1507	1442	7.04
12	A'	1492	1428	0.27
13	A'	1481	1417	0.08
14	A'	1435	1373	5.54
15	A'	1427	1365	7.22
16	A'	1401	1340	9.89
17	A'	1381	1321	0.50
18	A'	1289	1233	2.41
19	A'	1249	1195	5.82
20	A'	1106	1058	1.99
21	A'	1043	998	2.54
22	A'	1019	975	2.36
23	A'	944	903	0.84
24	A'	888	849	0.16
25	A'	724	693	0.23
26	A'	492	470	0.21
27	A'	416	398	0.07
28	A'	367	351	0.02
29	A'	284	272	0.02
30	A'	254	243	0.04
31	A"	3125	2990	26.85
32	A"	3115	2980	55.24
33	A"	3110	2975	12.96
34	A"	3109	2974	0.02
35	A"	3062	2929	17.62
36	A"	3039	2907	40.01
37	A"	1519	1453	0.00
38	A"	1503	1438	12.88
39	A"	1488	1423	0.06
40	A"	1481	1417	0.14
41	A"	1406	1345	12.00
42	A"	1346	1288	0.75
43	A"	1255	1201	1.43
44	A"	1109	1061	0.23
45	A"	1010	966	0.58
46	A"	965	923	0.01
47	A"	947	906	0.19
48	A"	791	756	2.20
49	A"	426	408	0.04
50	A"	344	329	0.00
51	A"	291	279	0.00
52	A"	244	233	0.01
53	A"	179	172	0.01
54	A"	33i	32i	0.00

Unscaled Zero Point Vibrational Energy (zpe) 41348.5 cm^-1
Scaled (by 0.9566) Zero Point Vibrational Energy (zpe) 39554.0 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 wB97X-D/aug-cc-pVTZ

A	B	C
0.14402	0.08376	0.08348

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

Geometric Data calculated at wB97X-D/aug-cc-pVTZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.876	-1.079	0.000
C2	1.165	0.269	0.000
C3	-0.372	0.222	0.000
C4	-0.888	1.664	0.000
C5	-0.888	-0.493	1.250
C6	-0.888	-0.493	-1.250
H7	-1.980	1.686	0.000
H8	2.957	-0.934	0.000
H9	-0.502	-0.021	2.155
H10	-0.502	-0.021	-2.155
H11	-0.594	-1.543	1.263
H12	-0.594	-1.543	-1.263
H13	-1.979	-0.455	1.288
H14	-1.979	-0.455	-1.288
H15	1.624	-1.669	0.882
H16	1.624	-1.669	-0.882
H17	1.488	0.840	0.875
H18	1.488	0.840	-0.875
H19	-0.540	2.204	0.883
H20	-0.540	2.204	-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		1.5242	2.5977	3.8947	3.0901	3.0901	4.7452	1.0901	3.3795	3.3795	2.8133	2.8133	4.1122	4.1122	1.0904	1.0904	2.1446	2.1446	4.1707	4.1707
C2	1.5242		1.5371	2.4823	2.5212	2.5212	3.4492	2.1579	2.7397	2.7397	2.8236	2.8236	3.4734	3.4734	2.1778	2.1778	1.0939	1.0939	2.7257	2.7257
C3	2.5977	1.5371		1.5312	1.5299	1.5299	2.1745	3.5235	2.1726	2.1726	2.1826	2.1826	2.1683	2.1683	2.8876	2.8876	2.1458	2.1458	2.1754	2.1754
C4	3.8947	2.4823	1.5312		2.4928	2.4928	1.0916	4.6402	2.7626	2.7626	3.4597	3.4597	2.7093	2.7093	4.2660	4.2660	2.6629	2.6629	1.0919	1.0919
C5	3.0901	2.5212	1.5299	2.4928		2.4994	2.7389	4.0670	1.0916	3.4589	1.0909	2.7397	1.0917	2.7625	2.7984	3.4983	2.7498	3.4550	2.7435	3.4555
C6	3.0901	2.5212	1.5299	2.4928	2.4994		2.7389	4.0670	3.4589	1.0916	2.7397	1.0909	2.7625	1.0917	3.4983	2.7984	3.4550	2.7498	3.4555	2.7435
H7	4.7452	3.4492	2.1745	1.0916	2.7389	2.7389		5.5885	3.1212	3.1212	3.7345	3.7345	2.4993	2.4993	5.0023	5.0023	3.6750	3.6750	1.7664	1.7664
H8	1.0901	2.1579	3.5235	4.6402	4.0670	4.0670	5.5885		4.1761	4.1761	3.8178	3.8178	5.1231	5.1231	1.7590	1.7590	2.4635	2.4635	4.7799	4.7799
H9	3.3795	2.7397	2.1726	2.7626	1.0916	3.4589	3.1212	4.1761		4.3100	1.7666	3.7433	1.7665	3.7716	2.9763	4.0569	2.5174	3.7259	2.5628	3.7655
H10	3.3795	2.7397	2.1726	2.7626	3.4589	1.0916	3.1212	4.1761	4.3100		3.7433	1.7666	3.7716	1.7665	4.0569	2.9763	3.7259	2.5174	3.7655	2.5628
H11	2.8133	2.8236	2.1826	3.4597	1.0909	2.7397	3.7345	3.8178	1.7666	3.7433		2.5270	1.7610	3.1003	2.2542	3.0883	3.1880	3.8193	3.7665	4.3184
H12	2.8133	2.8236	2.1826	3.4597	2.7397	1.0909	3.7345	3.8178	3.7433	1.7666	2.5270		3.1003	1.7610	3.0883	2.2542	3.8193	3.1880	4.3184	3.7665
H13	4.1122	3.4734	2.1683	2.7093	1.0917	2.7625	2.4993	5.1231	1.7665	3.7716	1.7610	3.1003		2.5764	3.8233	4.3773	3.7234	4.2865	3.0504	3.7221
H14	4.1122	3.4734	2.1683	2.7093	2.7625	1.0917	2.4993	5.1231	3.7716	1.7665	3.1003	1.7610	2.5764		4.3773	3.8233	4.2865	3.7234	3.7221	3.0504
H15	1.0904	2.1778	2.8876	4.2660	2.7984	3.4983	5.0023	1.7590	2.9763	4.0569	2.2542	3.0883	3.8233	4.3773		1.7633	2.5125	3.0659	4.4362	4.7743
H16	1.0904	2.1778	2.8876	4.2660	3.4983	2.7984	5.0023	1.7590	4.0569	2.9763	3.0883	2.2542	4.3773	3.8233	1.7633		3.0659	2.5125	4.7743	4.4362
H17	2.1446	1.0939	2.1458	2.6629	2.7498	3.4550	3.6750	2.4635	2.5174	3.7259	3.1880	3.8193	3.7234	4.2865	2.5125	3.0659		1.7506	2.4436	3.0104
H18	2.1446	1.0939	2.1458	2.6629	3.4550	2.7498	3.6750	2.4635	3.7259	2.5174	3.8193	3.1880	4.2865	3.7234	3.0659	2.5125	1.7506		3.0104	2.4436
H19	4.1707	2.7257	2.1754	1.0919	2.7435	3.4555	1.7664	4.7799	2.5628	3.7655	3.7665	4.3184	3.0504	3.7221	4.4362	4.7743	2.4436	3.0104		1.7658
H20	4.1707	2.7257	2.1754	1.0919	3.4555	2.7435	1.7664	4.7799	3.7655	2.5628	4.3184	3.7665	3.7221	3.0504	4.7743	4.4362	3.0104	2.4436	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	116.116	C1	C2	H17	108.893
C1	C2	H18	108.893	C2	C1	H8	110.160
C2	C1	H15	111.737	C2	C1	H16	111.737
C2	C3	C4	108.002	C2	C3	C5	110.583
C2	C3	C6	110.583	C3	C2	H17	108.108
C3	C2	H18	108.108	C3	C4	H7	110.893
C3	C4	H19	110.950	C3	C4	H20	110.950
C3	C5	H9	110.838	C3	C5	H11	111.683
C3	C5	H13	110.490	C3	C6	H10	110.838
C3	C6	H12	111.683	C3	C6	H14	110.490
C4	C3	C5	109.042	C4	C3	C6	109.042
C5	C3	C6	109.545	H7	C4	H19	107.997
H7	C4	H20	107.997	H8	C1	H15	107.552
H8	C1	H16	107.552	H9	C5	H11	108.086
H9	C5	H13	108.021	H10	C6	H12	108.086
H10	C6	H14	108.021	H11	C5	H13	107.579
H12	C6	H14	107.579	H15	C1	H16	107.915
H17	C2	H18	106.289	H19	C4	H20	107.926

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/aug-cc-pVTZ Charges (e)

Number	Element	Mulliken
1	C	-1.078
2	C	-0.784
3	C	2.572
4	C	-1.608
5	C	-1.484
6	C	-1.484
7	H	0.266
8	H	0.188
9	H	0.274
10	H	0.274
11	H	0.326
12	H	0.326
13	H	0.233
14	H	0.233
15	H	0.280
16	H	0.280
17	H	0.328
18	H	0.328
19	H	0.263
20	H	0.263

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

	x	y	z	Total
	0.056	0.011	0.000	0.057
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-41.847	0.227	0.000
y	0.227	-42.465	0.000
z	0.000	0.000	-41.937

Traceless
	x	y	z
x	0.353	0.227	0.000
y	0.227	-0.573	0.000
z	0.000	0.000	0.219

Polar
3z²-r²	0.438
x²-y²	0.617
xy	0.227
xz	0.000
yz	0.000

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

	x	y	z
x	11.619	-0.481	0.000
y	-0.481	11.245	0.000
z	0.000	0.000	10.878

<r²> (average value of r²) Å²

<r²>	195.181
(<r²>)^1/2	13.971

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

using model chemistry: wB97X-D/aug-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: wB97X-D/aug-cc-pVTZ

States and conformations

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