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	-235.743664
Nuclear repulsion energy	265.340154

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	3008	47.34
2	A'	3122	3001	59.20
3	A'	3119	2998	42.86
4	A'	3112	2992	0.49
5	A'	3060	2941	16.96
6	A'	3048	2930	8.44
7	A'	3039	2921	37.45
8	A'	3034	2917	15.55
9	A'	1577	1516	17.16
10	A'	1570	1509	11.71
11	A'	1562	1502	8.79
12	A'	1546	1486	0.40
13	A'	1532	1473	0.15
14	A'	1469	1412	4.10
15	A'	1451	1395	21.22
16	A'	1437	1382	10.20
17	A'	1395	1341	0.31
18	A'	1301	1251	6.46
19	A'	1261	1212	9.07
20	A'	1121	1077	5.49
21	A'	1044	1004	7.15
22	A'	1034	994	1.53
23	A'	951	915	2.06
24	A'	889	854	0.24
25	A'	713	685	0.58
26	A'	486	467	1.16
27	A'	406	390	0.01
28	A'	360	346	0.06
29	A'	285	274	0.06
30	A'	262	252	0.05
31	A"	3139	3018	31.62
32	A"	3123	3002	22.78
33	A"	3114	2994	25.84
34	A"	3112	2991	0.20
35	A"	3073	2954	11.47
36	A"	3042	2924	29.67
37	A"	1574	1513	0.40
38	A"	1562	1501	16.58
39	A"	1543	1484	0.24
40	A"	1537	1477	0.27
41	A"	1438	1382	17.85
42	A"	1373	1320	2.11
43	A"	1270	1221	2.49
44	A"	1135	1091	1.16
45	A"	1035	995	1.39
46	A"	994	955	0.02
47	A"	957	920	0.33
48	A"	808	777	4.88
49	A"	417	400	0.00
50	A"	344	331	0.02
51	A"	298	287	0.00
52	A"	264	254	0.00
53	A"	220	212	0.03
54	A"	94	91	0.01

Unscaled Zero Point Vibrational Energy (zpe) 41891.5 cm^-1
Scaled (by 0.9612) Zero Point Vibrational Energy (zpe) 40266.1 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 B3PW91/3-21G

A	B	C
0.14257	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	0.977	1.627	0.000
C5	-0.883	0.515	1.259
C6	-0.883	0.515	-1.259
H7	0.425	2.576	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	-0.851	0.884
H18	1.493	-0.851	-0.884
H19	1.619	1.600	0.891
H20	1.619	1.600	-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	3.1131	3.1131	4.7727	1.0971	3.4144	3.4144	2.8191	2.8191	4.1350	4.1350	1.0958	1.0958	2.1645	2.1645	4.1959	4.1959
C2	1.5389		1.5497	2.5014	2.5434	2.5434	3.4705	2.1754	2.7632	2.7632	2.8348	2.8348	3.4971	3.4971	2.1896	2.1896	1.1003	1.1003	2.7392	2.7392
C3	2.6143	1.5497		1.5430	1.5405	1.5405	2.1840	3.5472	2.1822	2.1822	2.1900	2.1900	2.1770	2.1770	2.8971	2.8971	2.1587	2.1587	2.1850	2.1850
C4	3.9238	2.5014	1.5430		2.5071	2.5071	1.0977	4.6768	2.7653	2.7653	3.4764	3.4764	2.7226	2.7226	4.2872	4.2872	2.6815	2.6815	1.0979	1.0979
C5	3.1131	2.5434	1.5405	2.5071		2.5186	2.7464	4.0965	1.0979	3.4806	1.0963	2.7615	1.0977	2.7683	2.8106	3.5183	2.7666	3.4796	2.7521	3.4728
C6	3.1131	2.5434	1.5405	2.5071	2.5186		2.7464	4.0965	3.4806	1.0979	2.7615	1.0963	2.7683	1.0977	3.5183	2.8106	3.4796	2.7666	3.4728	2.7521
H7	4.7727	3.4705	2.1840	1.0977	2.7464	2.7464		5.6248	3.1182	3.1182	3.7483	3.7483	2.5021	2.5021	5.0203	5.0203	3.6967	3.6967	1.7809	1.7809
H8	1.0971	2.1754	3.5472	4.6768	4.0965	4.0965	5.6248		4.2173	4.2173	3.8288	3.8288	5.1543	5.1543	1.7713	1.7713	2.4883	2.4883	4.8127	4.8127
H9	3.4144	2.7632	2.1822	2.7653	1.0979	3.4806	3.1182	4.2173		4.3313	1.7816	3.7712	1.7801	3.7783	3.0044	4.0900	2.5328	3.7515	2.5548	3.7739
H10	3.4144	2.7632	2.1822	2.7653	3.4806	1.0979	3.1182	4.2173	4.3313		3.7712	1.7816	3.7783	1.7801	4.0900	3.0044	3.7515	2.5328	3.7739	2.5548
H11	2.8191	2.8348	2.1900	3.4764	1.0963	2.7615	3.7483	3.8288	1.7816	3.7712		2.5507	1.7757	3.1136	2.2493	3.0976	3.1932	3.8349	3.7754	4.3356
H12	2.8191	2.8348	2.1900	3.4764	2.7615	1.0963	3.7483	3.8288	3.7712	1.7816	2.5507		3.1136	1.7757	3.0976	2.2493	3.8349	3.1932	4.3356	3.7754
H13	4.1350	3.4971	2.1770	2.7226	1.0977	2.7683	2.5021	5.1543	1.7801	3.7783	1.7757	3.1136		2.5644	3.8380	4.3920	3.7470	4.3099	3.0660	3.7374
H14	4.1350	3.4971	2.1770	2.7226	2.7683	1.0977	2.5021	5.1543	3.7783	1.7801	3.1136	1.7757	2.5644		4.3920	3.8380	4.3099	3.7470	3.7374	3.0660
H15	1.0958	2.1896	2.8971	4.2872	2.8106	3.5183	5.0203	1.7713	3.0044	4.0900	2.2493	3.0976	3.8380	4.3920		1.7782	2.5248	3.0853	4.4517	4.7942
H16	1.0958	2.1896	2.8971	4.2872	3.5183	2.8106	5.0203	1.7713	4.0900	3.0044	3.0976	2.2493	4.3920	3.8380	1.7782		3.0853	2.5248	4.7942	4.4517
H17	2.1645	1.1003	2.1587	2.6815	2.7666	3.4796	3.6967	2.4883	2.5328	3.7515	3.1932	3.8349	3.7470	4.3099	2.5248	3.0853		1.7683	2.4542	3.0286
H18	2.1645	1.1003	2.1587	2.6815	3.4796	2.7666	3.6967	2.4883	3.7515	2.5328	3.8349	3.1932	4.3099	3.7470	3.0853	2.5248	1.7683		3.0286	2.4542
H19	4.1959	2.7392	2.1850	1.0979	2.7521	3.4728	1.7809	4.8127	2.5548	3.7739	3.7754	4.3356	3.0660	3.7374	4.4517	4.7942	2.4542	3.0286		1.7812
H20	4.1959	2.7392	2.1850	1.0979	3.4728	2.7521	1.7809	4.8127	3.7739	2.5548	4.3356	3.7754	3.7374	3.0660	4.7942	4.4517	3.0286	2.4542	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	115.654	C1	C2	H17	109.061
C1	C2	H18	109.061	C2	C1	H8	110.105
C2	C1	H15	111.307	C2	C1	H16	111.307
C2	C3	C4	107.960	C2	C3	C5	110.784
C2	C3	C6	110.784	C3	C2	H17	107.894
C3	C2	H18	107.894	C3	C4	H7	110.461
C3	C4	H19	110.527	C3	C4	H20	110.527
C3	C5	H9	110.481	C3	C5	H11	111.197
C3	C5	H13	110.086	C3	C6	H10	110.481
C3	C6	H12	111.197	C3	C6	H14	110.086
C4	C3	C5	108.793	C4	C3	C6	108.793
C5	C3	C6	109.666	H7	C4	H19	108.415
H7	C4	H20	108.415	H8	C1	H15	107.760
H8	C1	H16	107.760	H9	C5	H11	108.581
H9	C5	H13	108.340	H10	C6	H12	108.581
H10	C6	H14	108.340	H11	C5	H13	108.070
H12	C6	H14	108.070	H15	C1	H16	108.464
H17	C2	H18	106.935	H19	C4	H20	108.422

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	-41.402	-0.220	0.000
y	-0.220	-41.401	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	0.069

Polar
3z²-r²	0.139
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>	196.242
(<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-)