CCCBDB calculation results Page

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

Energy calculated at B97D3/6-31+G**

	hartrees
Energy at 0K	-236.957043
Energy at 298.15K	-236.972060
HF Energy	-236.957043
Nuclear repulsion energy	264.585813

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 B97D3/6-31+G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3065	3013	78.12
2	A'	3056	3004	83.77
3	A'	3053	3000	67.25
4	A'	3046	2994	1.03
5	A'	2990	2938	26.21
6	A'	2982	2931	26.63
7	A'	2970	2919	55.24
8	A'	2961	2910	42.83
9	A'	1497	1472	14.13
10	A'	1489	1464	7.53
11	A'	1484	1458	5.20
12	A'	1466	1441	0.08
13	A'	1455	1430	0.19
14	A'	1407	1382	4.11
15	A'	1393	1369	6.42
16	A'	1370	1347	5.90
17	A'	1343	1320	0.07
18	A'	1246	1225	2.97
19	A'	1212	1191	7.19
20	A'	1073	1055	1.83
21	A'	1009	991	2.45
22	A'	993	976	2.20
23	A'	915	900	0.60
24	A'	858	844	0.17
25	A'	698	686	0.27
26	A'	479	471	0.23
27	A'	405	398	0.12
28	A'	355	348	0.01
29	A'	267	262	0.04
30	A'	253	249	0.04
31	A"	3068	3016	38.81
32	A"	3058	3006	41.30
33	A"	3049	2997	41.82
34	A"	3046	2994	0.12
35	A"	3000	2948	23.73
36	A"	2974	2923	59.37
37	A"	1493	1467	0.07
38	A"	1482	1456	12.75
39	A"	1462	1436	0.11
40	A"	1458	1433	0.14
41	A"	1373	1349	7.67
42	A"	1313	1290	0.56
43	A"	1221	1200	1.94
44	A"	1084	1065	0.21
45	A"	983	966	0.65
46	A"	940	924	0.02
47	A"	918	902	0.02
48	A"	777	764	2.05
49	A"	419	412	0.11
50	A"	335	329	0.01
51	A"	286	281	0.00
52	A"	255	250	0.00
53	A"	203	200	0.01
54	A"	81	80	0.01

Unscaled Zero Point Vibrational Energy (zpe) 40532.4 cm^-1
Scaled (by 0.9828) Zero Point Vibrational Energy (zpe) 39835.3 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 B97D3/6-31+G**

A	B	C
0.14178	0.08234	0.08205

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

Geometric Data calculated at B97D3/6-31+G**

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.909	-1.078	0.000
C2	1.175	0.271	0.000
C3	-0.377	0.221	0.000
C4	-0.901	1.673	0.000
C5	-0.901	-0.500	1.260
C6	-0.901	-0.500	-1.260
H7	-2.001	1.695	0.000
H8	2.997	-0.920	0.000
H9	-0.514	-0.025	2.174
H10	-0.514	-0.025	-2.174
H11	-0.606	-1.558	1.276
H12	-0.606	-1.558	-1.276
H13	-1.999	-0.462	1.299
H14	-1.999	-0.462	-1.299
H15	1.665	-1.677	0.888
H16	1.665	-1.677	-0.888
H17	1.496	0.852	0.881
H18	1.496	0.852	-0.881
H19	-0.551	2.218	0.889
H20	-0.551	2.218	-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		1.5359	2.6292	3.9322	3.1334	3.1334	4.7931	1.0991	3.4219	3.4219	2.8608	2.8608	4.1645	4.1645	1.0986	1.0986	2.1610	2.1610	4.2083	4.2083
C2	1.5359		1.5532	2.5048	2.5481	2.5481	3.4802	2.1769	2.7694	2.7694	2.8543	2.8543	3.5075	3.5075	2.1965	2.1965	1.1028	1.1028	2.7500	2.7500
C3	2.6292	1.5532		1.5439	1.5432	1.5432	2.1930	3.5617	2.1924	2.1924	2.2009	2.2009	2.1873	2.1873	2.9255	2.9255	2.1643	2.1643	2.1937	2.1937
C4	3.9322	2.5048	1.5439		2.5118	2.5118	1.0999	4.6816	2.7855	2.7855	3.4862	3.4862	2.7297	2.7297	4.3120	4.3120	2.6826	2.6826	1.1002	1.1002
C5	3.1334	2.5481	1.5432	2.5118		2.5208	2.7596	4.1179	1.1002	3.4890	1.0985	2.7644	1.0999	2.7855	2.8473	3.5472	2.7776	3.4868	2.7655	3.4830
C6	3.1334	2.5481	1.5432	2.5118	2.5208		2.7596	4.1179	3.4890	1.1002	2.7644	1.0985	2.7855	1.0999	3.5472	2.8473	3.4868	2.7776	3.4830	2.7655
H7	4.7931	3.4802	2.1930	1.0999	2.7596	2.7596		5.6404	3.1456	3.1456	3.7624	3.7624	2.5178	2.5178	5.0590	5.0590	3.7033	3.7033	1.7789	1.7789
H8	1.0991	2.1769	3.5617	4.6816	4.1179	4.1179	5.6404		4.2258	4.2258	3.8748	3.8748	5.1826	5.1826	1.7706	1.7706	2.4837	2.4837	4.8201	4.8201
H9	3.4219	2.7694	2.1924	2.7855	1.1002	3.4890	3.1456	4.2258		4.3487	1.7791	3.7771	1.7784	3.8028	3.0222	4.1055	2.5459	3.7611	2.5853	3.7972
H10	3.4219	2.7694	2.1924	2.7855	3.4890	1.1002	3.1456	4.2258	4.3487		3.7771	1.7791	3.8028	1.7784	4.1055	3.0222	3.7611	2.5459	3.7972	2.5853
H11	2.8608	2.8543	2.2009	3.4862	1.0985	2.7644	3.7624	3.8748	1.7791	3.7771		2.5528	1.7730	3.1267	2.3066	3.1389	3.2217	3.8573	3.7963	4.3534
H12	2.8608	2.8543	2.2009	3.4862	2.7644	1.0985	3.7624	3.8748	3.7771	1.7791	2.5528		3.1267	1.7730	3.1389	2.3066	3.8573	3.2217	4.3534	3.7963
H13	4.1645	3.5075	2.1873	2.7297	1.0999	2.7855	2.5178	5.1826	1.7784	3.8028	1.7730	3.1267		2.5981	3.8822	4.4367	3.7573	4.3239	3.0737	3.7508
H14	4.1645	3.5075	2.1873	2.7297	2.7855	1.0999	2.5178	5.1826	3.8028	1.7784	3.1267	1.7730	2.5981		4.4367	3.8822	4.3239	3.7573	3.7508	3.0737
H15	1.0986	2.1965	2.9255	4.3120	2.8473	3.5472	5.0590	1.7706	3.0222	4.1055	2.3066	3.1389	3.8822	4.4367		1.7755	2.5343	3.0906	4.4818	4.8212
H16	1.0986	2.1965	2.9255	4.3120	3.5472	2.8473	5.0590	1.7706	4.1055	3.0222	3.1389	2.3066	4.4367	3.8822	1.7755		3.0906	2.5343	4.8212	4.4818
H17	2.1610	1.1028	2.1643	2.6826	2.7776	3.4868	3.7033	2.4837	2.5459	3.7611	3.2217	3.8573	3.7573	4.3239	2.5343	3.0906		1.7624	2.4618	3.0323
H18	2.1610	1.1028	2.1643	2.6826	3.4868	2.7776	3.7033	2.4837	3.7611	2.5459	3.8573	3.2217	4.3239	3.7573	3.0906	2.5343	1.7624		3.0323	2.4618
H19	4.2083	2.7500	2.1937	1.1002	2.7655	3.4830	1.7789	4.8201	2.5853	3.7972	3.7963	4.3534	3.0737	3.7508	4.4818	4.8212	2.4618	3.0323		1.7785
H20	4.2083	2.7500	2.1937	1.1002	3.4830	2.7655	1.7789	4.8201	3.7972	2.5853	4.3534	3.7963	3.7508	3.0737	4.8212	4.4818	3.0323	2.4618	1.7785

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	116.518	C1	C2	H17	108.831
C1	C2	H18	108.831	C2	C1	H8	110.238
C2	C1	H15	111.899	C2	C1	H16	111.899
C2	C3	C4	108.048	C2	C3	C5	110.628
C2	C3	C6	110.628	C3	C2	H17	108.048
C3	C2	H18	108.048	C3	C4	H7	110.982
C3	C4	H19	111.077	C3	C4	H20	111.077
C3	C5	H9	110.956	C3	C5	H11	111.762
C3	C5	H13	110.562	C3	C6	H10	110.956
C3	C6	H12	111.762	C3	C6	H14	110.562
C4	C3	C5	108.985	C4	C3	C6	108.985
C5	C3	C6	109.523	H7	C4	H19	107.895
H7	C4	H20	107.895	H8	C1	H15	107.416
H8	C1	H16	107.416	H9	C5	H11	108.005
H9	C5	H13	107.938	H10	C6	H12	108.005
H10	C6	H14	107.938	H11	C5	H13	107.459
H12	C6	H14	107.459	H15	C1	H16	107.759
H17	C2	H18	106.076	H19	C4	H20	107.766

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B97D3/6-31+G** Charges (e)

Number	Element	Mulliken
1	C	-0.639
2	C	-0.106
3	C	0.329
4	C	-0.499
5	C	-0.576
6	C	-0.576
7	H	0.149
8	H	0.150
9	H	0.149
10	H	0.149
11	H	0.149
12	H	0.149
13	H	0.149
14	H	0.149
15	H	0.151
16	H	0.151
17	H	0.139
18	H	0.139
19	H	0.148
20	H	0.148

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

	x	y	z	Total
	0.059	-0.009	0.000	0.060
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-42.489	0.202	0.000
y	0.202	-43.020	0.000
z	0.000	0.000	-42.556

Traceless
	x	y	z
x	0.299	0.202	0.000
y	0.202	-0.497	0.000
z	0.000	0.000	0.198

Polar
3z²-r²	0.396
x²-y²	0.531
xy	0.202
xz	0.000
yz	0.000

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

	x	y	z
x	11.601	-0.486	0.000
y	-0.486	11.190	0.000
z	0.000	0.000	10.822

<r²> (average value of r²) Å²

<r²>	198.420
(<r²>)^1/2	14.086

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

using model chemistry: B97D3/6-31+G**

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: B97D3/6-31+G**

States and conformations

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