CCCBDB calculation results Page

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

Energy calculated at B3PW91/3-21G*

	hartrees
Energy at 0K	-235.728364
Energy at 298.15K	-235.743640
Nuclear repulsion energy	265.337524

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 B3PW91/3-21G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3130	3003	47.46
2	A'	3122	2995	58.97
3	A'	3119	2992	42.95
4	A'	3112	2986	0.51
5	A'	3060	2935	16.94
6	A'	3048	2925	8.47
7	A'	3039	2915	37.68
8	A'	3034	2911	15.30
9	A'	1577	1513	17.17
10	A'	1570	1506	11.71
11	A'	1562	1499	8.78
12	A'	1546	1483	0.40
13	A'	1532	1470	0.15
14	A'	1469	1409	4.09
15	A'	1451	1392	21.22
16	A'	1437	1379	10.21
17	A'	1395	1338	0.31
18	A'	1301	1248	6.46
19	A'	1261	1210	9.07
20	A'	1121	1075	5.49
21	A'	1044	1002	7.14
22	A'	1034	992	1.55
23	A'	951	913	2.07
24	A'	889	852	0.24
25	A'	712	684	0.58
26	A'	486	466	1.16
27	A'	406	390	0.01
28	A'	360	345	0.06
29	A'	285	274	0.06
30	A'	262	252	0.05
31	A"	3139	3012	31.61
32	A"	3123	2996	22.77
33	A"	3114	2988	25.93
34	A"	3112	2985	0.14
35	A"	3074	2949	11.44
36	A"	3042	2919	29.67
37	A"	1574	1510	0.40
38	A"	1562	1498	16.58
39	A"	1543	1481	0.24
40	A"	1537	1475	0.27
41	A"	1438	1379	17.85
42	A"	1373	1317	2.11
43	A"	1270	1219	2.49
44	A"	1135	1089	1.16
45	A"	1035	993	1.39
46	A"	994	954	0.02
47	A"	957	918	0.33
48	A"	808	775	4.88
49	A"	417	400	0.00
50	A"	344	330	0.02
51	A"	298	286	0.00
52	A"	264	254	0.00
53	A"	220	211	0.03
54	A"	94	90	0.01

Unscaled Zero Point Vibrational Energy (zpe) 41891.1 cm^-1
Scaled (by 0.9594) Zero Point Vibrational Energy (zpe) 40190.4 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 B3PW91/3-21G*

A	B	C
0.14256	0.08293	0.08273

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

Geometric Data calculated at B3PW91/3-21G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.031	-2.181	0.000
C2	0.838	-0.870	0.000
C3	0.000	0.433	0.000
C4	0.978	1.627	0.000
C5	-0.883	0.515	1.259
C6	-0.883	0.515	-1.259
H7	0.425	2.575	0.000
H8	0.711	-3.042	0.000
H9	-0.268	0.442	2.166
H10	-0.268	0.442	-2.166
H11	-1.626	-0.291	1.275
H12	-1.626	-0.291	-1.275
H13	-1.419	1.473	1.282
H14	-1.419	1.473	-1.282
H15	-0.605	-2.257	0.889
H16	-0.605	-2.257	-0.889
H17	1.493	-0.852	0.884
H18	1.493	-0.852	-0.884
H19	1.619	1.599	0.891
H20	1.619	1.599	-0.891

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		1.5389	2.6143	3.9238	3.1132	3.1132	4.7726	1.0971	3.4146	3.4146	2.8192	2.8192	4.1351	4.1351	1.0958	1.0958	2.1645	2.1645	4.1958	4.1958
C2	1.5389		1.5497	2.5014	2.5435	2.5435	3.4705	2.1755	2.7634	2.7634	2.8348	2.8348	3.4973	3.4973	2.1896	2.1896	1.1003	1.1003	2.7391	2.7391
C3	2.6143	1.5497		1.5430	1.5405	1.5405	2.1840	3.5473	2.1822	2.1822	2.1900	2.1900	2.1770	2.1770	2.8970	2.8970	2.1587	2.1587	2.1850	2.1850
C4	3.9238	2.5014	1.5430		2.5070	2.5070	1.0977	4.6768	2.7652	2.7652	3.4763	3.4763	2.7226	2.7226	4.2871	4.2871	2.6814	2.6814	1.0979	1.0979
C5	3.1132	2.5435	1.5405	2.5070		2.5188	2.7463	4.0967	1.0979	3.4807	1.0962	2.7617	1.0977	2.7684	2.8106	3.5183	2.7667	3.4797	2.7519	3.4727
C6	3.1132	2.5435	1.5405	2.5070	2.5188		2.7463	4.0967	3.4807	1.0979	2.7617	1.0962	2.7684	1.0977	3.5183	2.8106	3.4797	2.7667	3.4727	2.7519
H7	4.7726	3.4705	2.1840	1.0977	2.7463	2.7463		5.6249	3.1180	3.1180	3.7482	3.7482	2.5021	2.5021	5.0202	5.0202	3.6967	3.6967	1.7809	1.7809
H8	1.0971	2.1755	3.5473	4.6768	4.0967	4.0967	5.6249		4.2176	4.2176	3.8288	3.8288	5.1544	5.1544	1.7713	1.7713	2.4884	2.4884	4.8127	4.8127
H9	3.4146	2.7634	2.1822	2.7652	1.0979	3.4807	3.1180	4.2176		4.3314	1.7816	3.7714	1.7801	3.7783	3.0045	4.0902	2.5330	3.7517	2.5546	3.7738
H10	3.4146	2.7634	2.1822	2.7652	3.4807	1.0979	3.1180	4.2176	4.3314		3.7714	1.7816	3.7783	1.7801	4.0902	3.0045	3.7517	2.5330	3.7738	2.5546
H11	2.8192	2.8348	2.1900	3.4763	1.0962	2.7617	3.7482	3.8288	1.7816	3.7714		2.5510	1.7757	3.1136	2.2493	3.0976	3.1932	3.8350	3.7753	4.3355
H12	2.8192	2.8348	2.1900	3.4763	2.7617	1.0962	3.7482	3.8288	3.7714	1.7816	2.5510		3.1136	1.7757	3.0976	2.2493	3.8350	3.1932	4.3355	3.7753
H13	4.1351	3.4973	2.1770	2.7226	1.0977	2.7684	2.5021	5.1544	1.7801	3.7783	1.7757	3.1136		2.5644	3.8379	4.3920	3.7472	4.3099	3.0660	3.7374
H14	4.1351	3.4973	2.1770	2.7226	2.7684	1.0977	2.5021	5.1544	3.7783	1.7801	3.1136	1.7757	2.5644		4.3920	3.8379	4.3099	3.7472	3.7374	3.0660
H15	1.0958	2.1896	2.8970	4.2871	2.8106	3.5183	5.0202	1.7713	3.0045	4.0902	2.2493	3.0976	3.8379	4.3920		1.7782	2.5248	3.0853	4.4514	4.7940
H16	1.0958	2.1896	2.8970	4.2871	3.5183	2.8106	5.0202	1.7713	4.0902	3.0045	3.0976	2.2493	4.3920	3.8379	1.7782		3.0853	2.5248	4.7940	4.4514
H17	2.1645	1.1003	2.1587	2.6814	2.7667	3.4797	3.6967	2.4884	2.5330	3.7517	3.1932	3.8350	3.7472	4.3099	2.5248	3.0853		1.7683	2.4541	3.0285
H18	2.1645	1.1003	2.1587	2.6814	3.4797	2.7667	3.6967	2.4884	3.7517	2.5330	3.8350	3.1932	4.3099	3.7472	3.0853	2.5248	1.7683		3.0285	2.4541
H19	4.1958	2.7391	2.1850	1.0979	2.7519	3.4727	1.7809	4.8127	2.5546	3.7738	3.7753	4.3355	3.0660	3.7374	4.4514	4.7940	2.4541	3.0285		1.7812
H20	4.1958	2.7391	2.1850	1.0979	3.4727	2.7519	1.7809	4.8127	3.7738	2.5546	4.3355	3.7753	3.7374	3.0660	4.7940	4.4514	3.0285	2.4541	1.7812

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	115.648	C1	C2	H17	109.064
C1	C2	H18	109.064	C2	C1	H8	110.109
C2	C1	H15	111.304	C2	C1	H16	111.304
C2	C3	C4	107.955	C2	C3	C5	110.787
C2	C3	C6	110.787	C3	C2	H17	107.893
C3	C2	H18	107.893	C3	C4	H7	110.459
C3	C4	H19	110.524	C3	C4	H20	110.524
C3	C5	H9	110.482	C3	C5	H11	111.193
C3	C5	H13	110.086	C3	C6	H10	110.482
C3	C6	H12	111.193	C3	C6	H14	110.086
C4	C3	C5	108.789	C4	C3	C6	108.789
C5	C3	C6	109.671	H7	C4	H19	108.418
H7	C4	H20	108.418	H8	C1	H15	107.760
H8	C1	H16	107.760	H9	C5	H11	108.584
H9	C5	H13	108.340	H10	C6	H12	108.584
H10	C6	H14	108.340	H11	C5	H13	108.071
H12	C6	H14	108.071	H15	C1	H16	108.466
H17	C2	H18	106.938	H19	C4	H20	108.426

Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/3-21G* Charges (e)

Number	Element	Mulliken
1	C	-0.627
2	C	-0.366
3	C	-0.187
4	C	-0.553
5	C	-0.562
6	C	-0.562
7	H	0.201
8	H	0.209
9	H	0.201
10	H	0.201
11	H	0.206
12	H	0.206
13	H	0.203
14	H	0.203
15	H	0.210
16	H	0.210
17	H	0.203
18	H	0.203
19	H	0.201
20	H	0.201

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

	x	y	z	Total
	0.006	-0.027	0.000	0.028
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-41.403	-0.220	0.000
y	-0.220	-41.402	0.000
z	0.000	0.000	-41.332

Traceless
	x	y	z
x	-0.036	-0.220	0.000
y	-0.220	-0.034	0.000
z	0.000	0.000	0.070

Polar
3z²-r²	0.141
x²-y²	-0.001
xy	-0.220
xz	0.000
yz	0.000

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

	x	y	z
x	0.000	0.000	0.000
y	0.000	0.000	0.000
z	0.000	0.000	0.000

<r²> (average value of r²) Å²

<r²>	196.245
(<r²>)^1/2	14.009

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

using model chemistry: B3PW91/3-21G*

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: B3PW91/3-21G*

States and conformations

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