CCCBDB calculation results Page

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

Energy calculated at B1B95/3-21G

	hartrees
Energy at 0K	-235.645156
Energy at 298.15K	-235.660453
Nuclear repulsion energy	266.360681

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 B1B95/3-21G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3142	3006	40.33
2	A'	3132	2997	56.76
3	A'	3130	2994	51.19
4	A'	3124	2989	1.89
5	A'	3070	2937	14.89
6	A'	3056	2924	7.23
7	A'	3047	2915	30.07
8	A'	3043	2911	22.65
9	A'	1579	1510	11.28
10	A'	1568	1500	18.52
11	A'	1560	1492	7.98
12	A'	1544	1477	1.22
13	A'	1528	1461	0.26
14	A'	1467	1404	4.03
15	A'	1452	1390	18.90
16	A'	1432	1370	12.63
17	A'	1390	1329	0.49
18	A'	1305	1248	5.46
19	A'	1265	1210	7.65
20	A'	1119	1071	5.69
21	A'	1041	996	5.48
22	A'	1036	992	2.61
23	A'	954	912	2.01
24	A'	891	853	0.24
25	A'	717	686	0.59
26	A'	482	461	0.95
27	A'	399	382	0.02
28	A'	368	352	0.05
29	A'	293	280	0.03
30	A'	253	243	0.07
31	A"	3150	3014	24.23
32	A"	3131	2995	39.17
33	A"	3125	2990	15.15
34	A"	3123	2988	1.06
35	A"	3083	2950	11.60
36	A"	3051	2919	28.74
37	A"	1584	1515	1.92
38	A"	1560	1492	15.33
39	A"	1540	1473	0.31
40	A"	1535	1469	0.06
41	A"	1435	1373	18.42
42	A"	1370	1311	1.73
43	A"	1271	1216	1.96
44	A"	1130	1081	1.07
45	A"	1035	990	1.52
46	A"	987	945	0.01
47	A"	956	915	0.32
48	A"	808	773	4.54
49	A"	404	387	0.01
50	A"	356	341	0.01
51	A"	314	301	0.01
52	A"	273	262	0.00
53	A"	213	204	0.02
54	A"	82	78	0.01

Unscaled Zero Point Vibrational Energy (zpe) 41952.2 cm^-1
Scaled (by 0.9567) Zero Point Vibrational Energy (zpe) 40135.7 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 B1B95/3-21G

A	B	C
0.14354	0.08383	0.08364

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

Geometric Data calculated at B1B95/3-21G

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.862	-1.101	0.000
C2	1.176	0.272	0.000
C3	-0.368	0.227	0.000
C4	-0.887	1.674	0.000
C5	-0.887	-0.489	1.255
C6	-0.887	-0.489	-1.255
H7	-1.982	1.686	0.000
H8	2.950	-0.983	0.000
H9	-0.503	-0.002	2.159
H10	-0.503	-0.002	-2.159
H11	-0.579	-1.539	1.265
H12	-0.579	-1.539	-1.265
H13	-1.982	-0.455	1.281
H14	-1.982	-0.455	-1.281
H15	1.588	-1.679	0.887
H16	1.588	-1.679	-0.887
H17	1.498	0.839	0.884
H18	1.498	0.839	-0.884
H19	-0.533	2.207	0.889
H20	-0.533	2.207	-0.889

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		1.5348	2.5951	3.9062	3.0834	3.0834	4.7487	1.0944	3.3857	3.3857	2.7840	2.7840	4.1029	4.1029	1.0938	1.0938	2.1627	2.1627	4.1798	4.1798
C2	1.5348		1.5442	2.4945	2.5321	2.5321	3.4608	2.1731	2.7488	2.7488	2.8215	2.8215	3.4845	3.4845	2.1825	2.1825	1.0982	1.0982	2.7306	2.7306
C3	2.5951	1.5442		1.5374	1.5358	1.5358	2.1767	3.5314	2.1751	2.1751	2.1830	2.1830	2.1708	2.1708	2.8713	2.8713	2.1530	2.1530	2.1770	2.1770
C4	3.9062	2.4945	1.5374		2.5010	2.5010	1.0954	4.6674	2.7599	2.7599	3.4672	3.4672	2.7151	2.7151	4.2610	4.2610	2.6770	2.6770	1.0958	1.0958
C5	3.0834	2.5321	1.5358	2.5010		2.5105	2.7402	4.0673	1.0958	3.4698	1.0944	2.7478	1.0956	2.7628	2.7707	3.4830	2.7551	3.4680	2.7441	3.4634
C6	3.0834	2.5321	1.5358	2.5010	2.5105		2.7402	4.0673	3.4698	1.0958	2.7478	1.0944	2.7628	1.0956	3.4830	2.7707	3.4680	2.7551	3.4634	2.7441
H7	4.7487	3.4608	2.1767	1.0954	2.7402	2.7402		5.6086	3.1144	3.1144	3.7385	3.7385	2.4953	2.4953	4.9861	4.9861	3.6895	3.6895	1.7787	1.7787
H8	1.0944	2.1731	3.5314	4.6674	4.0673	4.0673	5.6086		4.1892	4.1892	3.7899	3.7899	5.1229	5.1229	1.7683	1.7683	2.4920	2.4920	4.8061	4.8061
H9	3.3857	2.7488	2.1751	2.7599	1.0958	3.4698	3.1144	4.1892		4.3175	1.7795	3.7540	1.7778	3.7714	2.9669	4.0575	2.5177	3.7375	2.5484	3.7647
H10	3.3857	2.7488	2.1751	2.7599	3.4698	1.0958	3.1144	4.1892	4.3175		3.7540	1.7795	3.7714	1.7778	4.0575	2.9669	3.7375	2.5177	3.7647	2.5484
H11	2.7840	2.8215	2.1830	3.4672	1.0944	2.7478	3.7385	3.7899	1.7795	3.7540		2.5305	1.7732	3.1030	2.2040	3.0574	3.1804	3.8193	3.7656	4.3221
H12	2.7840	2.8215	2.1830	3.4672	2.7478	1.0944	3.7385	3.7899	3.7540	1.7795	2.5305		3.1030	1.7732	3.0574	2.2040	3.8193	3.1804	4.3221	3.7656
H13	4.1029	3.4845	2.1708	2.7151	1.0956	2.7628	2.4953	5.1229	1.7778	3.7714	1.7732	3.1030		2.5624	3.7943	4.3524	3.7337	4.2976	3.0562	3.7280
H14	4.1029	3.4845	2.1708	2.7151	2.7628	1.0956	2.4953	5.1229	3.7714	1.7778	3.1030	1.7732	2.5624		4.3524	3.7943	4.2976	3.7337	3.7280	3.0562
H15	1.0938	2.1825	2.8713	4.2610	2.7707	3.4830	4.9861	1.7683	2.9669	4.0575	2.2040	3.0574	3.7943	4.3524		1.7745	2.5198	3.0798	4.4273	4.7704
H16	1.0938	2.1825	2.8713	4.2610	3.4830	2.7707	4.9861	1.7683	4.0575	2.9669	3.0574	2.2040	4.3524	3.7943	1.7745		3.0798	2.5198	4.7704	4.4273
H17	2.1627	1.0982	2.1530	2.6770	2.7551	3.4680	3.6895	2.4920	2.5177	3.7375	3.1804	3.8193	3.7337	4.2976	2.5198	3.0798		1.7672	2.4486	3.0230
H18	2.1627	1.0982	2.1530	2.6770	3.4680	2.7551	3.6895	2.4920	3.7375	2.5177	3.8193	3.1804	4.2976	3.7337	3.0798	2.5198	1.7672		3.0230	2.4486
H19	4.1798	2.7306	2.1770	1.0958	2.7441	3.4634	1.7787	4.8061	2.5484	3.7647	3.7656	4.3221	3.0562	3.7280	4.4273	4.7704	2.4486	3.0230		1.7785
H20	4.1798	2.7306	2.1770	1.0958	3.4634	2.7441	1.7787	4.8061	3.7647	2.5484	4.3221	3.7656	3.7280	3.0562	4.7704	4.4273	3.0230	2.4486	1.7785

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	114.880	C1	C2	H17	109.328
C1	C2	H18	109.328	C2	C1	H8	110.361
C2	C1	H15	111.145	C2	C1	H16	111.145
C2	C3	C4	108.086	C2	C3	C5	110.592
C2	C3	C6	110.592	C3	C2	H17	107.939
C3	C2	H18	107.939	C3	C4	H7	110.401
C3	C4	H19	110.407	C3	C4	H20	110.407
C3	C5	H9	110.378	C3	C5	H11	111.082
C3	C5	H13	110.047	C3	C6	H10	110.378
C3	C6	H12	111.082	C3	C6	H14	110.047
C4	C3	C5	108.942	C4	C3	C6	108.942
C5	C3	C6	109.640	H7	C4	H19	108.536
H7	C4	H20	108.536	H8	C1	H15	107.822
H8	C1	H16	107.822	H9	C5	H11	108.679
H9	C5	H13	108.446	H10	C6	H12	108.679
H10	C6	H14	108.446	H11	C5	H13	108.134
H12	C6	H14	108.134	H15	C1	H16	108.417
H17	C2	H18	107.146	H19	C4	H20	108.491

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B1B95/3-21G Charges (e)

Number	Element	Mulliken
1	C	-0.611
2	C	-0.359
3	C	-0.207
4	C	-0.535
5	C	-0.544
6	C	-0.544
7	H	0.196
8	H	0.206
9	H	0.197
10	H	0.197
11	H	0.201
12	H	0.201
13	H	0.199
14	H	0.199
15	H	0.205
16	H	0.205
17	H	0.200
18	H	0.200
19	H	0.197
20	H	0.197

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

	x	y	z	Total
	0.026	-0.009	0.000	0.027
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-41.192	0.091	0.000
y	0.091	-41.615	0.000
z	0.000	0.000	-41.341

Traceless
	x	y	z
x	0.286	0.091	0.000
y	0.091	-0.348	0.000
z	0.000	0.000	0.063

Polar
3z²-r²	0.125
x²-y²	0.423
xy	0.091
xz	0.000
yz	0.000

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

	x	y	z
x	9.410	-0.386	0.000
y	-0.386	8.875	0.000
z	0.000	0.000	8.709

<r²> (average value of r²) Å²

<r²>	194.583
(<r²>)^1/2	13.949

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

using model chemistry: B1B95/3-21G

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: B1B95/3-21G

States and conformations

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