CCCBDB calculation results Page

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

Energy calculated at mPW1PW91/6-311G**

	hartrees
Energy at 0K	-237.089100
Energy at 298.15K	-237.104232
Nuclear repulsion energy	266.472248

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 mPW1PW91/6-311G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3128	2992	53.61
2	A'	3122	2987	63.08
3	A'	3118	2983	65.67
4	A'	3112	2977	1.35
5	A'	3057	2924	21.56
6	A'	3047	2915	12.44
7	A'	3037	2906	36.19
8	A'	3029	2898	31.39
9	A'	1520	1455	14.34
10	A'	1512	1446	8.03
11	A'	1508	1443	8.03
12	A'	1489	1425	0.10
13	A'	1478	1414	0.16
14	A'	1427	1365	5.53
15	A'	1417	1356	7.96
16	A'	1396	1335	11.23
17	A'	1373	1313	0.80
18	A'	1285	1230	3.01
19	A'	1247	1193	6.36
20	A'	1100	1052	1.73
21	A'	1043	998	3.69
22	A'	1011	967	3.04
23	A'	941	901	1.19
24	A'	886	848	0.24
25	A'	723	692	0.36
26	A'	483	462	0.40
27	A'	401	384	0.04
28	A'	351	336	0.01
29	A'	264	253	0.03
30	A'	252	241	0.04
31	A"	3132	2996	34.11
32	A"	3120	2985	35.02
33	A"	3114	2979	28.80
34	A"	3111	2976	0.05
35	A"	3066	2933	18.52
36	A"	3040	2909	38.46
37	A"	1515	1449	0.04
38	A"	1505	1440	13.92
39	A"	1484	1420	0.18
40	A"	1480	1416	0.15
41	A"	1398	1337	13.60
42	A"	1341	1283	0.33
43	A"	1253	1198	1.42
44	A"	1103	1055	0.33
45	A"	1000	956	0.52
46	A"	953	912	0.05
47	A"	944	903	0.39
48	A"	789	754	2.78
49	A"	414	396	0.05
50	A"	334	320	0.01
51	A"	284	272	0.00
52	A"	253	242	0.00
53	A"	205	196	0.01
54	A"	91	87	0.01

Unscaled Zero Point Vibrational Energy (zpe) 41341.7 cm^-1
Scaled (by 0.9567) Zero Point Vibrational Energy (zpe) 39551.6 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 mPW1PW91/6-311G**

A	B	C
0.14383	0.08356	0.08328

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

Geometric Data calculated at mPW1PW91/6-311G**

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.895	-1.068	0.000
C2	1.166	0.270	0.000
C3	-0.375	0.218	0.000
C4	-0.894	1.659	0.000
C5	-0.894	-0.496	1.251
C6	-0.894	-0.496	-1.251
H7	-1.987	1.683	0.000
H8	2.976	-0.911	0.000
H9	-0.519	-0.018	2.161
H10	-0.519	-0.018	-2.161
H11	-0.594	-1.546	1.274
H12	-0.594	-1.546	-1.274
H13	-1.987	-0.467	1.286
H14	-1.987	-0.467	-1.286
H15	1.656	-1.666	0.883
H16	1.656	-1.666	-0.883
H17	1.484	0.849	0.875
H18	1.484	0.849	-0.875
H19	-0.547	2.203	0.884
H20	-0.547	2.203	-0.884

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		1.5243	2.6094	3.9014	3.1102	3.1102	4.7587	1.0924	3.4057	3.4057	2.8366	2.8366	4.1334	4.1334	1.0923	1.0923	2.1471	2.1471	4.1768	4.1768
C2	1.5243		1.5412	2.4844	2.5286	2.5286	3.4551	2.1620	2.7547	2.7547	2.8312	2.8312	3.4832	3.4832	2.1828	2.1828	1.0965	1.0965	2.7295	2.7295
C3	2.6094	1.5412		1.5316	1.5314	1.5314	2.1784	3.5365	2.1784	2.1784	2.1873	2.1873	2.1728	2.1728	2.9069	2.9069	2.1491	2.1491	2.1790	2.1790
C4	3.9014	2.4844	1.5316		2.4921	2.4921	1.0936	4.6463	2.7611	2.7611	3.4624	3.4624	2.7144	2.7144	4.2818	4.2818	2.6605	2.6605	1.0939	1.0939
C5	3.1102	2.5286	1.5314	2.4921		2.5020	2.7402	4.0888	1.0940	3.4654	1.0925	2.7509	1.0936	2.7622	2.8291	3.5243	2.7577	3.4619	2.7456	3.4584
C6	3.1102	2.5286	1.5314	2.4921	2.5020		2.7402	4.0888	3.4654	1.0940	2.7509	1.0925	2.7622	1.0936	3.5243	2.8291	3.4619	2.7577	3.4584	2.7456
H7	4.7587	3.4551	2.1784	1.0936	2.7402	2.7402		5.6008	3.1177	3.1177	3.7407	3.7407	2.5051	2.5051	5.0261	5.0261	3.6760	3.6760	1.7679	1.7679
H8	1.0924	2.1620	3.5365	4.6463	4.0888	4.0888	5.6008		4.2050	4.2050	3.8434	3.8434	5.1462	5.1462	1.7586	1.7586	2.4679	2.4679	4.7847	4.7847
H9	3.4057	2.7547	2.1784	2.7611	1.0940	3.4654	3.1177	4.2050		4.3214	1.7684	3.7597	1.7670	3.7728	3.0123	4.0869	2.5328	3.7389	2.5620	3.7685
H10	3.4057	2.7547	2.1784	2.7611	3.4654	1.0940	3.1177	4.2050	4.3214		3.7597	1.7684	3.7728	1.7670	4.0869	3.0123	3.7389	2.5328	3.7685	2.5620
H11	2.8366	2.8312	2.1873	3.4624	1.0925	2.7509	3.7407	3.8434	1.7684	3.7597		2.5474	1.7622	3.1073	2.2861	3.1182	3.1956	3.8302	3.7694	4.3256
H12	2.8366	2.8312	2.1873	3.4624	2.7509	1.0925	3.7407	3.8434	3.7597	1.7684	2.5474		3.1073	1.7622	3.1182	2.2861	3.8302	3.1956	4.3256	3.7694
H13	4.1334	3.4832	2.1728	2.7144	1.0936	2.7622	2.5051	5.1462	1.7670	3.7728	1.7622	3.1073		2.5714	3.8555	4.4050	3.7344	4.2950	3.0596	3.7290
H14	4.1334	3.4832	2.1728	2.7144	2.7622	1.0936	2.5051	5.1462	3.7728	1.7670	3.1073	1.7622	2.5714		4.4050	3.8555	4.2950	3.7344	3.7290	3.0596
H15	1.0923	2.1828	2.9069	4.2818	2.8291	3.5243	5.0261	1.7586	3.0123	4.0869	2.2861	3.1182	3.8555	4.4050		1.7653	2.5200	3.0725	4.4513	4.7890
H16	1.0923	2.1828	2.9069	4.2818	3.5243	2.8291	5.0261	1.7586	4.0869	3.0123	3.1182	2.2861	4.4050	3.8555	1.7653		3.0725	2.5200	4.7890	4.4513
H17	2.1471	1.0965	2.1491	2.6605	2.7577	3.4619	3.6760	2.4679	2.5328	3.7389	3.1956	3.8302	3.7344	4.2950	2.5200	3.0725		1.7504	2.4412	3.0088
H18	2.1471	1.0965	2.1491	2.6605	3.4619	2.7577	3.6760	2.4679	3.7389	2.5328	3.8302	3.1956	4.2950	3.7344	3.0725	2.5200	1.7504		3.0088	2.4412
H19	4.1768	2.7295	2.1790	1.0939	2.7456	3.4584	1.7679	4.7847	2.5620	3.7685	3.7694	4.3256	3.0596	3.7290	4.4513	4.7890	2.4412	3.0088		1.7675
H20	4.1768	2.7295	2.1790	1.0939	3.4584	2.7456	1.7679	4.7847	3.7685	2.5620	4.3256	3.7694	3.7290	3.0596	4.7890	4.4513	3.0088	2.4412	1.7675

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	116.693	C1	C2	H17	108.923
C1	C2	H18	108.923	C2	C1	H8	110.342
C2	C1	H15	112.014	C2	C1	H16	112.014
C2	C3	C4	107.902	C2	C3	C5	110.762
C2	C3	C6	110.762	C3	C2	H17	107.937
C3	C2	H18	107.937	C3	C4	H7	111.057
C3	C4	H19	111.087	C3	C4	H20	111.087
C3	C5	H9	111.051	C3	C5	H11	111.851
C3	C5	H13	110.626	C3	C6	H10	111.051
C3	C6	H12	111.851	C3	C6	H14	110.626
C4	C3	C5	108.903	C4	C3	C6	108.903
C5	C3	C6	109.556	H7	C4	H19	107.836
H7	C4	H20	107.836	H8	C1	H15	107.210
H8	C1	H16	107.210	H9	C5	H11	107.956
H9	C5	H13	107.749	H10	C6	H12	107.956
H10	C6	H14	107.749	H11	C5	H13	107.432
H12	C6	H14	107.432	H15	C1	H16	107.808
H17	C2	H18	105.903	H19	C4	H20	107.784

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at mPW1PW91/6-311G** Charges (e)

Number	Element	Mulliken
1	C	-0.323
2	C	-0.219
3	C	-0.325
4	C	-0.269
5	C	-0.272
6	C	-0.272
7	H	0.118
8	H	0.123
9	H	0.118
10	H	0.118
11	H	0.121
12	H	0.121
13	H	0.120
14	H	0.120
15	H	0.119
16	H	0.119
17	H	0.124
18	H	0.124
19	H	0.118
20	H	0.118

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

	x	y	z	Total
	0.050	-0.001	0.000	0.050
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-41.724	0.185	0.000
y	0.185	-42.252	0.000
z	0.000	0.000	-41.846

Traceless
	x	y	z
x	0.325	0.185	0.000
y	0.185	-0.467	0.000
z	0.000	0.000	0.142

Polar
3z²-r²	0.284
x²-y²	0.528
xy	0.185
xz	0.000
yz	0.000

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

	x	y	z
x	10.841	-0.449	0.000
y	-0.449	10.368	0.000
z	0.000	0.000	10.064

<r²> (average value of r²) Å²

<r²>	195.500
(<r²>)^1/2	13.982

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

using model chemistry: mPW1PW91/6-311G**

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: mPW1PW91/6-311G**

States and conformations

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