CCCBDB calculation results Page

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

Energy calculated at BLYP/aug-cc-pVDZ

	hartrees
Energy at 0K	-236.927424
Energy at 298.15K	-236.942367
Nuclear repulsion energy	262.960217

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 BLYP/aug-cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3024	3019	68.14
2	A'	3017	3011	73.96
3	A'	3014	3009	63.41
4	A'	3007	3001	1.03
5	A'	2962	2956	19.21
6	A'	2955	2949	21.31
7	A'	2942	2937	41.99
8	A'	2934	2928	31.46
9	A'	1462	1459	12.04
10	A'	1455	1452	6.10
11	A'	1446	1444	3.52
12	A'	1431	1429	0.13
13	A'	1423	1420	0.15
14	A'	1380	1377	4.17
15	A'	1359	1357	5.62
16	A'	1342	1339	5.06
17	A'	1316	1313	0.05
18	A'	1222	1219	2.85
19	A'	1190	1187	6.58
20	A'	1053	1051	1.45
21	A'	992	990	2.67
22	A'	975	973	1.56
23	A'	897	895	0.48
24	A'	840	838	0.14
25	A'	686	684	0.19
26	A'	475	475	0.16
27	A'	403	403	0.11
28	A'	348	348	0.01
29	A'	258	258	0.03
30	A'	248	248	0.04
31	A"	3028	3022	34.68
32	A"	3017	3011	46.32
33	A"	3010	3004	29.12
34	A"	3007	3001	0.10
35	A"	2965	2959	20.41
36	A"	2946	2941	43.57
37	A"	1456	1454	0.15
38	A"	1445	1443	9.79
39	A"	1428	1426	0.06
40	A"	1426	1423	0.13
41	A"	1345	1343	6.90
42	A"	1288	1286	0.70
43	A"	1198	1196	2.02
44	A"	1065	1063	0.12
45	A"	966	964	0.53
46	A"	924	923	0.01
47	A"	900	898	0.00
48	A"	761	760	1.68
49	A"	418	417	0.08
50	A"	330	330	0.00
51	A"	274	273	0.00
52	A"	242	242	0.00
53	A"	199	199	0.01
54	A"	92	92	0.00

Unscaled Zero Point Vibrational Energy (zpe) 39891.9 cm^-1
Scaled (by 0.9981) Zero Point Vibrational Energy (zpe) 39816.1 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 BLYP/aug-cc-pVDZ

A	B	C
0.14013	0.08124	0.08097

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

Geometric Data calculated at BLYP/aug-cc-pVDZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.925	-1.082	0.000
C2	1.181	0.272	0.000
C3	-0.381	0.221	0.000
C4	-0.908	1.682	0.000
C5	-0.908	-0.503	1.268
C6	-0.908	-0.503	-1.268
H7	-2.014	1.706	0.000
H8	3.018	-0.913	0.000
H9	-0.525	-0.021	2.188
H10	-0.525	-0.021	-2.188
H11	-0.605	-1.566	1.289
H12	-0.605	-1.566	-1.289
H13	-2.013	-0.472	1.305
H14	-2.013	-0.472	-1.305
H15	1.687	-1.687	0.894
H16	1.687	-1.687	-0.894
H17	1.504	0.856	0.886
H18	1.504	0.856	-0.886
H19	-0.557	2.231	0.894
H20	-0.557	2.231	-0.894

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		1.5450	2.6492	3.9575	3.1573	3.1573	4.8255	1.1058	3.4522	3.4522	2.8810	2.8810	4.1933	4.1933	1.1053	1.1053	2.1714	2.1714	4.2350	4.2350
C2	1.5450		1.5629	2.5196	2.5631	2.5631	3.5013	2.1869	2.7900	2.7900	2.8684	2.8684	3.5292	3.5292	2.2118	2.2118	1.1086	1.1086	2.7670	2.7670
C3	2.6492	1.5629		1.5524	1.5520	1.5520	2.2064	3.5840	2.2059	2.2059	2.2143	2.2143	2.2011	2.2011	2.9526	2.9526	2.1772	2.1772	2.2069	2.2069
C4	3.9575	2.5196	1.5524		2.5259	2.5259	1.1062	4.7062	2.7987	2.7987	3.5066	3.5066	2.7501	2.7501	4.3449	4.3449	2.6984	2.6984	1.1065	1.1065
C5	3.1573	2.5631	1.5520	2.5259		2.5357	2.7764	4.1460	1.1065	3.5100	1.1050	2.7850	1.1063	2.8001	2.8766	3.5788	2.7940	3.5068	2.7820	3.5032
C6	3.1573	2.5631	1.5520	2.5259	2.5357		2.7764	4.1460	3.5100	1.1065	2.7850	1.1050	2.8001	1.1063	3.5788	2.8766	3.5068	2.7940	3.5032	2.7820
H7	4.8255	3.5013	2.2064	1.1062	2.7764	2.7764		5.6728	3.1597	3.1597	3.7874	3.7874	2.5388	2.5388	5.0993	5.0993	3.7254	3.7254	1.7884	1.7884
H8	1.1058	2.1869	3.5840	4.7062	4.1460	4.1460	5.6728		4.2593	4.2593	3.9010	3.9010	5.2163	5.2163	1.7801	1.7801	2.4915	2.4915	4.8445	4.8445
H9	3.4522	2.7900	2.2059	2.7987	1.1065	3.5100	3.1597	4.2593		4.3757	1.7888	3.8049	1.7877	3.8227	3.0568	4.1432	2.5657	3.7858	2.5980	3.8174
H10	3.4522	2.7900	2.2059	2.7987	3.5100	1.1065	3.1597	4.2593	4.3757		3.8049	1.7888	3.8227	1.7877	4.1432	3.0568	3.7858	2.5657	3.8174	2.5980
H11	2.8810	2.8684	2.2143	3.5066	1.1050	2.7850	3.7874	3.9010	1.7888	3.8049		2.5773	1.7822	3.1467	2.3296	3.1677	3.2362	3.8779	3.8177	4.3798
H12	2.8810	2.8684	2.2143	3.5066	2.7850	1.1050	3.7874	3.9010	3.8049	1.7888	2.5773		3.1467	1.7822	3.1677	2.3296	3.8779	3.2362	4.3798	3.8177
H13	4.1933	3.5292	2.2011	2.7501	1.1063	2.8001	2.5388	5.2163	1.7877	3.8227	1.7822	3.1467		2.6094	3.9159	4.4720	3.7823	4.3505	3.0983	3.7768
H14	4.1933	3.5292	2.2011	2.7501	2.8001	1.1063	2.5388	5.2163	3.8227	1.7877	3.1467	1.7822	2.6094		4.4720	3.9159	4.3505	3.7823	3.7768	3.0983
H15	1.1053	2.2118	2.9526	4.3449	2.8766	3.5788	5.0993	1.7801	3.0568	4.1432	2.3296	3.1677	3.9159	4.4720		1.7876	2.5489	3.1085	4.5151	4.8561
H16	1.1053	2.2118	2.9526	4.3449	3.5788	2.8766	5.0993	1.7801	4.1432	3.0568	3.1677	2.3296	4.4720	3.9159	1.7876		3.1085	2.5489	4.8561	4.5151
H17	2.1714	1.1086	2.1772	2.6984	2.7940	3.5068	3.7254	2.4915	2.5657	3.7858	3.2362	3.8779	3.7823	4.3505	2.5489	3.1085		1.7711	2.4775	3.0503
H18	2.1714	1.1086	2.1772	2.6984	3.5068	2.7940	3.7254	2.4915	3.7858	2.5657	3.8779	3.2362	4.3505	3.7823	3.1085	2.5489	1.7711		3.0503	2.4775
H19	4.2350	2.7670	2.2069	1.1065	2.7820	3.5032	1.7884	4.8445	2.5980	3.8174	3.8177	4.3798	3.0983	3.7768	4.5151	4.8561	2.4775	3.0503		1.7878
H20	4.2350	2.7670	2.2069	1.1065	3.5032	2.7820	1.7884	4.8445	3.8174	2.5980	4.3798	3.8177	3.7768	3.0983	4.8561	4.5151	3.0503	2.4775	1.7878

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	116.950	C1	C2	H17	108.707
C1	C2	H18	108.707	C2	C1	H8	110.070
C2	C1	H15	112.071	C2	C1	H16	112.071
C2	C3	C4	107.952	C2	C3	C5	110.740
C2	C3	C6	110.740	C3	C2	H17	107.960
C3	C2	H18	107.960	C3	C4	H7	111.061
C3	C4	H19	111.087	C3	C4	H20	111.087
C3	C5	H9	111.037	C3	C5	H11	111.795
C3	C5	H13	110.674	C3	C6	H10	111.037
C3	C6	H12	111.795	C3	C6	H14	110.674
C4	C3	C5	108.902	C4	C3	C6	108.902
C5	C3	C6	109.552	H7	C4	H19	107.843
H7	C4	H20	107.843	H8	C1	H15	107.232
H8	C1	H16	107.232	H9	C5	H11	107.969
H9	C5	H13	107.779	H10	C6	H12	107.969
H10	C6	H14	107.779	H11	C5	H13	107.413
H12	C6	H14	107.413	H15	C1	H16	107.925
H17	C2	H18	106.030	H19	C4	H20	107.767

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at BLYP/aug-cc-pVDZ Charges (e)

Number	Element	Mulliken
1	C	1.063
2	C	2.009
3	C	-3.323
4	C	1.937
5	C	1.851
6	C	1.851
7	H	-0.364
8	H	-0.358
9	H	-0.320
10	H	-0.320
11	H	-0.379
12	H	-0.379
13	H	-0.343
14	H	-0.343
15	H	-0.345
16	H	-0.345
17	H	-0.623
18	H	-0.623
19	H	-0.324
20	H	-0.324

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

	x	y	z	Total
	0.063	0.007	0.000	0.063
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-43.283	0.266	0.000
y	0.266	-43.844	0.000
z	0.000	0.000	-43.316

Traceless
	x	y	z
x	0.297	0.266	0.000
y	0.266	-0.545	0.000
z	0.000	0.000	0.247

Polar
3z²-r²	0.495
x²-y²	0.561
xy	0.266
xz	0.000
yz	0.000

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

	x	y	z
x	12.619	-0.564	0.000
y	-0.564	12.198	0.000
z	0.000	0.000	11.759

<r²> (average value of r²) Å²

<r²>	201.175
(<r²>)^1/2	14.184

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

using model chemistry: BLYP/aug-cc-pVDZ

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: BLYP/aug-cc-pVDZ

States and conformations

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