CCCBDB calculation results Page

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

Energy calculated at B97D3/TZVP

	hartrees
Energy at 0K	-237.015994
Energy at 298.15K	-237.031012
HF Energy	-237.015994
Nuclear repulsion energy	265.335618

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 B97D3/TZVP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3055	3011	73.55
2	A'	3046	3002	94.13
3	A'	3043	2999	46.48
4	A'	3036	2992	1.07
5	A'	2986	2943	22.42
6	A'	2979	2936	20.94
7	A'	2967	2925	42.36
8	A'	2958	2916	34.74
9	A'	1494	1473	12.98
10	A'	1487	1465	6.32
11	A'	1483	1461	5.38
12	A'	1464	1443	0.10
13	A'	1454	1433	0.15
14	A'	1405	1385	3.96
15	A'	1392	1371	6.76
16	A'	1368	1349	6.38
17	A'	1345	1326	0.01
18	A'	1246	1228	3.49
19	A'	1213	1196	7.10
20	A'	1074	1059	2.00
21	A'	1005	991	2.76
22	A'	994	979	2.05
23	A'	913	900	0.72
24	A'	855	842	0.15
25	A'	697	687	0.26
26	A'	479	472	0.27
27	A'	403	397	0.07
28	A'	352	347	0.01
29	A'	260	257	0.02
30	A'	251	247	0.04
31	A"	3057	3013	36.19
32	A"	3048	3004	42.21
33	A"	3039	2996	36.18
34	A"	3036	2992	0.02
35	A"	2992	2949	20.56
36	A"	2971	2928	46.79
37	A"	1489	1468	0.04
38	A"	1479	1458	11.18
39	A"	1460	1439	0.07
40	A"	1456	1435	0.13
41	A"	1371	1351	8.16
42	A"	1316	1297	0.76
43	A"	1222	1204	2.06
44	A"	1086	1070	0.30
45	A"	983	969	0.65
46	A"	941	928	0.01
47	A"	915	902	0.03
48	A"	779	768	2.22
49	A"	417	411	0.07
50	A"	333	329	0.01
51	A"	279	275	0.00
52	A"	250	246	0.00
53	A"	201	199	0.01
54	A"	83	82	0.00

Unscaled Zero Point Vibrational Energy (zpe) 40454.3 cm^-1
Scaled (by 0.9856) Zero Point Vibrational Energy (zpe) 39871.7 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 B97D3/TZVP

A	B	C
0.14256	0.08283	0.08254

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

Geometric Data calculated at B97D3/TZVP

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.902	-1.076	0.000
C2	1.172	0.271	0.000
C3	-0.376	0.220	0.000
C4	-0.898	1.669	0.000
C5	-0.898	-0.498	1.257
C6	-0.898	-0.498	-1.257
H7	-1.995	1.691	0.000
H8	2.987	-0.921	0.000
H9	-0.512	-0.024	2.168
H10	-0.512	-0.024	-2.168
H11	-0.602	-1.553	1.273
H12	-0.602	-1.553	-1.273
H13	-1.994	-0.461	1.295
H14	-1.994	-0.461	-1.295
H15	1.657	-1.673	0.885
H16	1.657	-1.673	-0.885
H17	1.492	0.850	0.879
H18	1.492	0.850	-0.879
H19	-0.549	2.212	0.887
H20	-0.549	2.212	-0.887

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		1.5317	2.6212	3.9208	3.1232	3.1232	4.7789	1.0963	3.4115	3.4115	2.8498	2.8498	4.1511	4.1511	1.0957	1.0957	2.1559	2.1559	4.1958	4.1958
C2	1.5317		1.5491	2.4978	2.5410	2.5410	3.4704	2.1718	2.7615	2.7615	2.8452	2.8452	3.4977	3.4977	2.1901	2.1901	1.0996	1.0996	2.7418	2.7418
C3	2.6212	1.5491		1.5396	1.5390	1.5390	2.1867	3.5521	2.1862	2.1862	2.1945	2.1945	2.1812	2.1812	2.9157	2.9157	2.1579	2.1579	2.1873	2.1873
C4	3.9208	2.4978	1.5396		2.5052	2.5052	1.0969	4.6695	2.7774	2.7774	3.4766	3.4766	2.7229	2.7229	4.2985	4.2985	2.6744	2.6744	1.0972	1.0972
C5	3.1232	2.5410	1.5390	2.5052		2.5142	2.7521	4.1056	1.0972	3.4795	1.0955	2.7570	1.0969	2.7778	2.8365	3.5352	2.7694	3.4768	2.7577	3.4735
C6	3.1232	2.5410	1.5390	2.5052	2.5142		2.7521	4.1056	3.4795	1.0972	2.7570	1.0955	2.7778	1.0969	3.5352	2.8365	3.4768	2.7694	3.4735	2.7577
H7	4.7789	3.4704	2.1867	1.0969	2.7521	2.7521		5.6252	3.1364	3.1364	3.7523	3.7523	2.5115	2.5115	5.0429	5.0429	3.6923	3.6923	1.7745	1.7745
H8	1.0963	2.1718	3.5521	4.6695	4.1056	4.1056	5.6252		4.2139	4.2139	3.8610	3.8610	5.1672	5.1672	1.7661	1.7661	2.4790	2.4790	4.8073	4.8073
H9	3.4115	2.7615	2.1862	2.7774	1.0972	3.4795	3.1364	4.2139		4.3365	1.7744	3.7667	1.7740	3.7922	3.0120	4.0928	2.5381	3.7500	2.5772	3.7861
H10	3.4115	2.7615	2.1862	2.7774	3.4795	1.0972	3.1364	4.2139	4.3365		3.7667	1.7744	3.7922	1.7740	4.0928	3.0120	3.7500	2.5381	3.7861	2.5772
H11	2.8498	2.8452	2.1945	3.4766	1.0955	2.7570	3.7523	3.8610	1.7744	3.7667		2.5458	1.7686	3.1181	2.2956	3.1269	3.2114	3.8453	3.7852	4.3410
H12	2.8498	2.8452	2.1945	3.4766	2.7570	1.0955	3.7523	3.8610	3.7667	1.7744	2.5458		3.1181	1.7686	3.1269	2.2956	3.8453	3.2114	4.3410	3.7852
H13	4.1511	3.4977	2.1812	2.7229	1.0969	2.7778	2.5115	5.1672	1.7740	3.7922	1.7686	3.1181		2.5905	3.8682	4.4215	3.7466	4.3116	3.0659	3.7410
H14	4.1511	3.4977	2.1812	2.7229	2.7778	1.0969	2.5115	5.1672	3.7922	1.7740	3.1181	1.7686	2.5905		4.4215	3.8682	4.3116	3.7466	3.7410	3.0659
H15	1.0957	2.1901	2.9157	4.2985	2.8365	3.5352	5.0429	1.7661	3.0120	4.0928	2.2956	3.1269	3.8682	4.4215		1.7708	2.5278	3.0825	4.4675	4.8062
H16	1.0957	2.1901	2.9157	4.2985	3.5352	2.8365	5.0429	1.7661	4.0928	3.0120	3.1269	2.2956	4.4215	3.8682	1.7708		3.0825	2.5278	4.8062	4.4675
H17	2.1559	1.0996	2.1579	2.6744	2.7694	3.4768	3.6923	2.4790	2.5381	3.7500	3.2114	3.8453	3.7466	4.3116	2.5278	3.0825		1.7573	2.4535	3.0228
H18	2.1559	1.0996	2.1579	2.6744	3.4768	2.7694	3.6923	2.4790	3.7500	2.5381	3.8453	3.2114	4.3116	3.7466	3.0825	2.5278	1.7573		3.0228	2.4535
H19	4.1958	2.7418	2.1873	1.0972	2.7577	3.4735	1.7745	4.8073	2.5772	3.7861	3.7852	4.3410	3.0659	3.7410	4.4675	4.8062	2.4535	3.0228		1.7740
H20	4.1958	2.7418	2.1873	1.0972	3.4735	2.7577	1.7745	4.8073	3.7861	2.5772	4.3410	3.7852	3.7410	3.0659	4.8062	4.4675	3.0228	2.4535	1.7740

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	116.597	C1	C2	H17	108.921
C1	C2	H18	108.921	C2	C1	H8	110.360
C2	C1	H15	111.862	C2	C1	H16	111.862
C2	C3	C4	107.938	C2	C3	C5	110.735
C2	C3	C6	110.735	C3	C2	H17	107.913
C3	C2	H18	107.913	C3	C4	H7	110.953
C3	C4	H19	110.986	C3	C4	H20	110.986
C3	C5	H9	110.935	C3	C5	H11	111.700
C3	C5	H13	110.559	C3	C6	H10	110.935
C3	C6	H12	111.700	C3	C6	H14	110.559
C4	C3	C5	108.923	C4	C3	C6	108.923
C5	C3	C6	109.535	H7	C4	H19	107.950
H7	C4	H20	107.950	H8	C1	H15	107.359
H8	C1	H16	107.359	H9	C5	H11	108.042
H9	C5	H13	107.902	H10	C6	H12	108.042
H10	C6	H14	107.902	H11	C5	H13	107.548
H12	C6	H14	107.548	H15	C1	H16	107.819
H17	C2	H18	106.078	H19	C4	H20	107.879

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B97D3/TZVP Charges (e)

Number	Element	Mulliken
1	C	-0.366
2	C	-0.166
3	C	0.086
4	C	-0.329
5	C	-0.372
6	C	-0.372
7	H	0.109
8	H	0.114
9	H	0.108
10	H	0.108
11	H	0.116
12	H	0.116
13	H	0.109
14	H	0.109
15	H	0.110
16	H	0.110
17	H	0.098
18	H	0.098
19	H	0.107
20	H	0.107

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

	x	y	z	Total
	0.058	0.002	0.000	0.058
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-42.281	0.215	0.000
y	0.215	-42.820	0.000
z	0.000	0.000	-42.371

Traceless
	x	y	z
x	0.314	0.215	0.000
y	0.215	-0.494	0.000
z	0.000	0.000	0.179

Polar
3z²-r²	0.359
x²-y²	0.538
xy	0.215
xz	0.000
yz	0.000

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

	x	y	z
x	11.647	-0.494	0.000
y	-0.494	11.181	0.000
z	0.000	0.000	10.856

<r²> (average value of r²) Å²

<r²>	197.292
(<r²>)^1/2	14.046

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

using model chemistry: B97D3/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: B97D3/TZVP

States and conformations

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