CCCBDB calculation results Page

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

Energy calculated at B3LYP/3-21G*

	hartrees
Energy at 0K	-235.807652
Energy at 298.15K	-235.822918
Nuclear repulsion energy	264.574951

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 B3LYP/3-21G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3118	3000	52.78
2	A'	3109	2991	73.53
3	A'	3107	2989	37.76
4	A'	3099	2981	0.32
5	A'	3056	2940	15.39
6	A'	3046	2930	10.45
7	A'	3035	2920	32.92
8	A'	3029	2914	18.29
9	A'	1583	1523	14.52
10	A'	1577	1517	8.62
11	A'	1571	1511	6.85
12	A'	1555	1496	0.28
13	A'	1542	1484	0.05
14	A'	1477	1421	2.98
15	A'	1459	1404	14.54
16	A'	1446	1391	7.02
17	A'	1400	1347	0.26
18	A'	1296	1247	6.45
19	A'	1258	1211	8.90
20	A'	1122	1080	4.77
21	A'	1048	1008	4.89
22	A'	1018	979	1.81
23	A'	942	906	1.49
24	A'	876	843	0.20
25	A'	702	675	0.44
26	A'	486	468	0.87
27	A'	407	392	0.01
28	A'	361	347	0.06
29	A'	280	270	0.06
30	A'	262	252	0.05
31	A"	3127	3009	34.08
32	A"	3111	2993	26.76
33	A"	3102	2984	28.02
34	A"	3098	2981	0.13
35	A"	3061	2945	11.66
36	A"	3039	2924	29.55
37	A"	1580	1520	0.23
38	A"	1569	1509	13.17
39	A"	1553	1494	0.19
40	A"	1547	1488	0.17
41	A"	1447	1392	12.30
42	A"	1374	1322	1.90
43	A"	1270	1222	2.68
44	A"	1139	1096	0.95
45	A"	1039	999	1.31
46	A"	1000	962	0.01
47	A"	946	910	0.09
48	A"	811	780	4.06
49	A"	418	402	0.00
50	A"	343	330	0.02
51	A"	293	282	0.00
52	A"	261	252	0.00
53	A"	222	213	0.03
54	A"	99	95	0.01

Unscaled Zero Point Vibrational Energy (zpe) 41858.3 cm^-1
Scaled (by 0.962) Zero Point Vibrational Energy (zpe) 40267.6 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 B3LYP/3-21G*

A	B	C
0.14166	0.08226	0.08207

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

Geometric Data calculated at B3LYP/3-21G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.030	-2.192	0.000
C2	0.838	-0.876	0.000
C3	0.000	0.435	0.000
C4	0.984	1.631	0.000
C5	-0.887	0.520	1.264
C6	-0.887	0.520	-1.264
H7	0.434	2.580	0.000
H8	0.711	-3.051	0.000
H9	-0.271	0.450	2.170
H10	-0.271	0.450	-2.170
H11	-1.628	-0.285	1.283
H12	-1.628	-0.285	-1.283
H13	-1.422	1.477	1.285
H14	-1.422	1.477	-1.285
H15	-0.606	-2.268	0.888
H16	-0.606	-2.268	-0.888
H17	1.492	-0.858	0.883
H18	1.492	-0.858	-0.883
H19	1.625	1.602	0.890
H20	1.625	1.602	-0.890

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		1.5445	2.6274	3.9405	3.1298	3.1298	4.7892	1.0961	3.4318	3.4318	2.8340	2.8340	4.1501	4.1501	1.0948	1.0948	2.1671	2.1671	4.2109	4.2109
C2	1.5445		1.5562	2.5114	2.5541	2.5541	3.4796	2.1789	2.7742	2.7742	2.8423	2.8423	3.5069	3.5069	2.1937	2.1937	1.0990	1.0990	2.7480	2.7480
C3	2.6274	1.5562		1.5488	1.5465	1.5465	2.1884	3.5580	2.1867	2.1867	2.1948	2.1948	2.1817	2.1817	2.9094	2.9094	2.1633	2.1633	2.1895	2.1895
C4	3.9405	2.5114	1.5488		2.5163	2.5163	1.0966	4.6903	2.7712	2.7712	3.4847	3.4847	2.7323	2.7323	4.3037	4.3037	2.6901	2.6901	1.0969	1.0969
C5	3.1298	2.5541	1.5465	2.5163		2.5287	2.7542	4.1116	1.0969	3.4895	1.0952	2.7732	1.0966	2.7753	2.8279	3.5339	2.7757	3.4887	2.7601	3.4810
C6	3.1298	2.5541	1.5465	2.5163	2.5287		2.7542	4.1116	3.4895	1.0969	2.7732	1.0952	2.7753	1.0966	3.5339	2.8279	3.4887	2.7757	3.4810	2.7601
H7	4.7892	3.4796	2.1884	1.0966	2.7542	2.7542		5.6380	3.1216	3.1216	3.7565	3.7565	2.5130	2.5130	5.0376	5.0376	3.7044	3.7044	1.7792	1.7792
H8	1.0961	2.1789	3.5580	4.6903	4.1116	4.1116	5.6380		4.2342	4.2342	3.8427	3.8427	5.1678	5.1678	1.7705	1.7705	2.4897	2.4897	4.8250	4.8250
H9	3.4318	2.7742	2.1867	2.7712	1.0969	3.4895	3.1216	4.2342		4.3395	1.7794	3.7823	1.7783	3.7838	3.0236	4.1048	2.5449	3.7605	2.5617	3.7794
H10	3.4318	2.7742	2.1867	2.7712	3.4895	1.0969	3.1216	4.2342	4.3395		3.7823	1.7794	3.7838	1.7783	4.1048	3.0236	3.7605	2.5449	3.7794	2.5617
H11	2.8340	2.8423	2.1948	3.4847	1.0952	2.7732	3.7565	3.8427	1.7794	3.7823		2.5670	1.7744	3.1220	2.2657	3.1133	3.1975	3.8417	3.7815	4.3436
H12	2.8340	2.8423	2.1948	3.4847	2.7732	1.0952	3.7565	3.8427	3.7823	1.7794	2.5670		3.1220	1.7744	3.1133	2.2657	3.8417	3.1975	4.3436	3.7815
H13	4.1501	3.5069	2.1817	2.7323	1.0966	2.7753	2.5130	5.1678	1.7783	3.7838	1.7744	3.1220		2.5705	3.8538	4.4066	3.7563	4.3186	3.0753	3.7458
H14	4.1501	3.5069	2.1817	2.7323	2.7753	1.0966	2.5130	5.1678	3.7838	1.7783	3.1220	1.7744	2.5705		4.4066	3.8538	4.3186	3.7563	3.7458	3.0753
H15	1.0948	2.1937	2.9094	4.3037	2.8279	3.5339	5.0376	1.7705	3.0236	4.1048	2.2657	3.1133	3.8538	4.4066		1.7762	2.5276	3.0864	4.4672	4.8080
H16	1.0948	2.1937	2.9094	4.3037	3.5339	2.8279	5.0376	1.7705	4.1048	3.0236	3.1133	2.2657	4.4066	3.8538	1.7762		3.0864	2.5276	4.8080	4.4672
H17	2.1671	1.0990	2.1633	2.6901	2.7757	3.4887	3.7044	2.4897	2.5449	3.7605	3.1975	3.8417	3.7563	4.3186	2.5276	3.0864		1.7663	2.4642	3.0357
H18	2.1671	1.0990	2.1633	2.6901	3.4887	2.7757	3.7044	2.4897	3.7605	2.5449	3.8417	3.1975	4.3186	3.7563	3.0864	2.5276	1.7663		3.0357	2.4642
H19	4.2109	2.7480	2.1895	1.0969	2.7601	3.4810	1.7792	4.8250	2.5617	3.7794	3.7815	4.3436	3.0753	3.7458	4.4672	4.8080	2.4642	3.0357		1.7794
H20	4.2109	2.7480	2.1895	1.0969	3.4810	2.7601	1.7792	4.8250	3.7794	2.5617	4.3436	3.7815	3.7458	3.0753	4.8080	4.4672	3.0357	2.4642	1.7794

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	115.853	C1	C2	H17	108.962
C1	C2	H18	108.962	C2	C1	H8	110.050
C2	C1	H15	111.298	C2	C1	H16	111.298
C2	C3	C4	107.961	C2	C3	C5	110.805
C2	C3	C6	110.805	C3	C2	H17	107.884
C3	C2	H18	107.884	C3	C4	H7	110.466
C3	C4	H19	110.535	C3	C4	H20	110.535
C3	C5	H9	110.471	C3	C5	H11	111.216
C3	C5	H13	110.100	C3	C6	H10	110.471
C3	C6	H12	111.216	C3	C6	H14	110.100
C4	C3	C5	108.765	C4	C3	C6	108.765
C5	C3	C6	109.677	H7	C4	H19	108.410
H7	C4	H20	108.410	H8	C1	H15	107.822
H8	C1	H16	107.822	H9	C5	H11	108.535
H9	C5	H13	108.326	H10	C6	H12	108.535
H10	C6	H14	108.326	H11	C5	H13	108.107
H12	C6	H14	108.107	H15	C1	H16	108.419
H17	C2	H18	106.944	H19	C4	H20	108.411

Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/3-21G* Charges (e)

Number	Element	Mulliken
1	C	-0.565
2	C	-0.323
3	C	-0.150
4	C	-0.498
5	C	-0.507
6	C	-0.507
7	H	0.179
8	H	0.186
9	H	0.179
10	H	0.179
11	H	0.185
12	H	0.185
13	H	0.181
14	H	0.181
15	H	0.188
16	H	0.188
17	H	0.180
18	H	0.180
19	H	0.180
20	H	0.180

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

	x	y	z	Total
	0.003	-0.031	0.000	0.031
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-41.698	-0.210	0.000
y	-0.210	-41.723	0.000
z	0.000	0.000	-41.628

Traceless
	x	y	z
x	-0.022	-0.210	0.000
y	-0.210	-0.060	0.000
z	0.000	0.000	0.082

Polar
3z²-r²	0.165
x²-y²	0.026
xy	-0.210
xz	0.000
yz	0.000

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

	x	y	z
x	9.622	0.062	-0.007
y	0.062	8.674	0.005
z	-0.007	0.005	8.712

<r²> (average value of r²) Å²

<r²>	197.649
(<r²>)^1/2	14.059

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

using model chemistry: B3LYP/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: B3LYP/3-21G*

States and conformations

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