CCCBDB calculation results Page

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

Energy calculated at B3PW91/6-31G*

	hartrees
Energy at 0K	-237.000345
Energy at 298.15K	-237.015500
Nuclear repulsion energy	265.602521

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 B3PW91/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3133	2997	52.43
2	A'	3127	2992	62.68
3	A'	3122	2987	66.85
4	A'	3116	2981	0.20
5	A'	3061	2928	21.37
6	A'	3051	2919	12.17
7	A'	3041	2910	37.23
8	A'	3030	2899	30.79
9	A'	1546	1479	11.80
10	A'	1537	1470	7.04
11	A'	1533	1466	5.79
12	A'	1514	1448	0.04
13	A'	1504	1438	0.05
14	A'	1451	1388	4.10
15	A'	1436	1373	6.99
16	A'	1421	1360	6.36
17	A'	1387	1327	0.01
18	A'	1292	1236	3.83
19	A'	1253	1199	8.19
20	A'	1108	1060	2.12
21	A'	1046	1001	2.42
22	A'	1020	976	3.63
23	A'	946	905	1.13
24	A'	889	850	0.22
25	A'	719	688	0.40
26	A'	483	462	0.50
27	A'	405	388	0.02
28	A'	353	338	0.01
29	A'	283	271	0.06
30	A'	257	246	0.02
31	A"	3139	3004	35.73
32	A"	3126	2991	25.97
33	A"	3119	2984	34.86
34	A"	3116	2981	0.19
35	A"	3068	2935	20.55
36	A"	3045	2913	37.93
37	A"	1540	1474	0.02
38	A"	1528	1462	11.36
39	A"	1512	1446	0.20
40	A"	1505	1440	0.22
41	A"	1420	1359	9.11
42	A"	1350	1291	0.67
43	A"	1260	1206	1.68
44	A"	1114	1065	0.41
45	A"	1009	965	0.58
46	A"	966	924	0.02
47	A"	950	909	0.35
48	A"	790	756	2.93
49	A"	417	399	0.02
50	A"	335	320	0.01
51	A"	293	281	0.00
52	A"	255	244	0.00
53	A"	218	208	0.01
54	A"	94	90	0.01

Unscaled Zero Point Vibrational Energy (zpe) 41614.8 cm^-1
Scaled (by 0.9567) Zero Point Vibrational Energy (zpe) 39812.9 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 B3PW91/6-31G*

A	B	C
0.14302	0.08295	0.08265

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

Geometric Data calculated at B3PW91/6-31G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.030	-2.185	0.000
C2	0.819	-0.876	0.000
C3	0.000	0.435	0.000
C4	0.989	1.610	0.000
C5	-0.881	0.528	1.254
C6	-0.881	0.528	-1.254
H7	0.461	2.572	0.000
H8	0.714	-3.042	0.000
H9	-0.280	0.443	2.168
H10	-0.280	0.443	-2.168
H11	-1.642	-0.260	1.278
H12	-1.642	-0.260	-1.278
H13	-1.405	1.491	1.289
H14	-1.405	1.491	-1.289
H15	-0.609	-2.281	0.885
H16	-0.609	-2.281	-0.885
H17	1.482	-0.863	0.877
H18	1.482	-0.863	-0.877
H19	1.636	1.584	0.886
H20	1.636	1.584	-0.886

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		1.5285	2.6203	3.9148	3.1253	3.1253	4.7765	1.0961	3.4215	3.4215	2.8523	2.8523	4.1521	4.1521	1.0957	1.0957	2.1511	2.1511	4.1924	4.1924
C2	1.5285		1.5461	2.4924	2.5371	2.5371	3.4667	2.1678	2.7658	2.7658	2.8408	2.8408	3.4953	3.4953	2.1897	2.1897	1.0999	1.0999	2.7401	2.7401
C3	2.6203	1.5461		1.5363	1.5354	1.5354	2.1861	3.5491	2.1859	2.1859	2.1934	2.1934	2.1801	2.1801	2.9203	2.9203	2.1569	2.1569	2.1872	2.1872
C4	3.9148	2.4924	1.5363		2.4981	2.4981	1.0971	4.6600	2.7697	2.7697	3.4717	3.4717	2.7222	2.7222	4.2984	4.2984	2.6703	2.6703	1.0974	1.0974
C5	3.1253	2.5371	1.5354	2.4981		2.5079	2.7474	4.1065	1.0975	3.4754	1.0959	2.7586	1.0970	2.7692	2.8464	3.5414	2.7685	3.4735	2.7544	3.4686
C6	3.1253	2.5371	1.5354	2.4981	2.5079		2.7474	4.1065	3.4754	1.0975	2.7586	1.0959	2.7692	1.0970	3.5414	2.8464	3.4735	2.7685	3.4686	2.7544
H7	4.7765	3.4667	2.1861	1.0971	2.7474	2.7474		5.6191	3.1270	3.1270	3.7514	3.7514	2.5124	2.5124	5.0472	5.0472	3.6894	3.6894	1.7722	1.7722
H8	1.0961	2.1678	3.5491	4.6600	4.1065	4.1065	5.6191		4.2230	4.2230	3.8630	3.8630	5.1675	5.1675	1.7642	1.7642	2.4710	2.4710	4.7996	4.7996
H9	3.4215	2.7658	2.1859	2.7697	1.0975	3.4754	3.1270	4.2230		4.3359	1.7729	3.7714	1.7716	3.7837	3.0290	4.1050	2.5451	3.7532	2.5720	3.7814
H10	3.4215	2.7658	2.1859	2.7697	3.4754	1.0975	3.1270	4.2230	4.3359		3.7714	1.7729	3.7837	1.7716	4.1050	3.0290	3.7532	2.5451	3.7814	2.5720
H11	2.8523	2.8408	2.1934	3.4717	1.0959	2.7586	3.7514	3.8630	1.7729	3.7714		2.5555	1.7672	3.1162	2.3034	3.1352	3.2072	3.8432	3.7816	4.3393
H12	2.8523	2.8408	2.1934	3.4717	2.7586	1.0959	3.7514	3.8630	3.7714	1.7729	2.5555		3.1162	1.7672	3.1352	2.3034	3.8432	3.2072	4.3393	3.7816
H13	4.1521	3.4953	2.1801	2.7222	1.0970	2.7692	2.5124	5.1675	1.7716	3.7837	1.7672	3.1162		2.5779	3.8764	4.4261	3.7488	4.3101	3.0695	3.7404
H14	4.1521	3.4953	2.1801	2.7222	2.7692	1.0970	2.5124	5.1675	3.7837	1.7716	3.1162	1.7672	2.5779		4.4261	3.8764	4.3101	3.7488	3.7404	3.0695
H15	1.0957	2.1897	2.9203	4.2984	2.8464	3.5414	5.0472	1.7642	3.0290	4.1050	2.3034	3.1352	3.8764	4.4261		1.7703	2.5263	3.0804	4.4698	4.8079
H16	1.0957	2.1897	2.9203	4.2984	3.5414	2.8464	5.0472	1.7642	4.1050	3.0290	3.1352	2.3034	4.4261	3.8764	1.7703		3.0804	2.5263	4.8079	4.4698
H17	2.1511	1.0999	2.1569	2.6703	2.7685	3.4735	3.6894	2.4710	2.5451	3.7532	3.2072	3.8432	3.7488	4.3101	2.5263	3.0804		1.7548	2.4525	3.0207
H18	2.1511	1.0999	2.1569	2.6703	3.4735	2.7685	3.6894	2.4710	3.7532	2.5451	3.8432	3.2072	4.3101	3.7488	3.0804	2.5263	1.7548		3.0207	2.4525
H19	4.1924	2.7401	2.1872	1.0974	2.7544	3.4686	1.7722	4.7996	2.5720	3.7814	3.7816	4.3393	3.0695	3.7404	4.4698	4.8079	2.4525	3.0207		1.7722
H20	4.1924	2.7401	2.1872	1.0974	3.4686	2.7544	1.7722	4.7996	3.7814	2.5720	4.3393	3.7816	3.7404	3.0695	4.8079	4.4698	3.0207	2.4525	1.7722

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	116.914	C1	C2	H17	108.759
C1	C2	H18	108.759	C2	C1	H8	110.287
C2	C1	H15	112.057	C2	C1	H16	112.057
C2	C3	C4	107.913	C2	C3	C5	110.843
C2	C3	C6	110.843	C3	C2	H17	108.020
C3	C2	H18	108.020	C3	C4	H7	111.126
C3	C4	H19	111.202	C3	C4	H20	111.202
C3	C5	H9	111.160	C3	C5	H11	111.852
C3	C5	H13	110.726	C3	C6	H10	111.160
C3	C6	H12	111.852	C3	C6	H14	110.726
C4	C3	C5	108.834	C4	C3	C6	108.834
C5	C3	C6	109.514	H7	C4	H19	107.719
H7	C4	H20	107.719	H8	C1	H15	107.208
H8	C1	H16	107.208	H9	C5	H11	107.862
H9	C5	H13	107.665	H10	C6	H12	107.862
H10	C6	H14	107.665	H11	C5	H13	107.389
H12	C6	H14	107.389	H15	C1	H16	107.776
H17	C2	H18	105.819	H19	C4	H20	107.703

Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/6-31G* Charges (e)

Number	Element	Mulliken	ESP
1	C	-0.519	-0.280
2	C	-0.289	-0.006
3	C	0.055	0.607
4	C	-0.498	-0.584
5	C	-0.502	-0.468
6	C	-0.502	-0.468
7	H	0.160	0.143
8	H	0.167	0.080
9	H	0.160	0.102
10	H	0.160	0.102
11	H	0.164	0.102
12	H	0.164	0.102
13	H	0.161	0.100
14	H	0.161	0.100
15	H	0.168	0.063
16	H	0.168	0.063
17	H	0.152	0.002
18	H	0.152	0.002
19	H	0.160	0.119
20	H	0.160	0.119

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

	x	y	z	Total
	0.022	-0.035	0.000	0.042
CHELPG
AIM
ESP	-0.001	-0.025	0.000	0.025

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-41.307	-0.288	0.000
y	-0.288	-41.382	0.000
z	0.000	0.000	-41.224

Traceless
	x	y	z
x	-0.004	-0.288	0.000
y	-0.288	-0.117	0.000
z	0.000	0.000	0.121

Polar
3z²-r²	0.242
x²-y²	0.075
xy	-0.288
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>	196.324
(<r²>)^1/2	14.012

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

using model chemistry: B3PW91/6-31G*

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: B3PW91/6-31G*

States and conformations

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