CCCBDB calculation results Page

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

Energy calculated at B1B95/6-31G

	hartrees
Energy at 0K	-236.871324
Energy at 298.15K	-236.886491
Nuclear repulsion energy	266.031970

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 B1B95/6-31G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3148	3002	50.25
2	A'	3141	2995	66.17
3	A'	3136	2991	70.54
4	A'	3130	2985	2.04
5	A'	3065	2923	23.57
6	A'	3053	2911	11.93
7	A'	3044	2903	38.23
8	A'	3034	2893	37.60
9	A'	1558	1486	11.29
10	A'	1549	1478	17.36
11	A'	1544	1473	6.63
12	A'	1530	1459	0.50
13	A'	1518	1448	0.14
14	A'	1463	1395	2.91
15	A'	1451	1384	16.17
16	A'	1432	1366	10.15
17	A'	1397	1332	0.16
18	A'	1309	1249	4.29
19	A'	1272	1213	7.73
20	A'	1119	1067	3.40
21	A'	1060	1011	4.36
22	A'	1034	986	3.85
23	A'	957	913	1.47
24	A'	894	853	0.23
25	A'	725	691	0.55
26	A'	489	466	0.70
27	A'	402	383	0.04
28	A'	355	338	0.03
29	A'	279	266	0.03
30	A'	244	233	0.09
31	A"	3153	3007	32.21
32	A"	3139	2994	37.64
33	A"	3132	2987	29.72
34	A"	3130	2985	0.17
35	A"	3078	2935	20.15
36	A"	3047	2906	43.43
37	A"	1556	1484	0.26
38	A"	1541	1470	14.83
39	A"	1524	1453	0.76
40	A"	1520	1450	0.05
41	A"	1434	1368	15.09
42	A"	1362	1299	1.39
43	A"	1276	1217	1.59
44	A"	1125	1073	0.75
45	A"	1026	979	1.07
46	A"	980	935	0.02
47	A"	957	913	0.27
48	A"	809	771	3.60
49	A"	410	391	0.05
50	A"	340	324	0.02
51	A"	292	279	0.00
52	A"	256	245	0.00
53	A"	202	192	0.01
54	A"	83	79	0.01

Unscaled Zero Point Vibrational Energy (zpe) 41850.9 cm^-1
Scaled (by 0.9537) Zero Point Vibrational Energy (zpe) 39913.2 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 B1B95/6-31G

A	B	C
0.14319	0.08347	0.08321

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

Geometric Data calculated at B1B95/6-31G

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.880	-1.086	0.000
C2	1.173	0.269	0.000
C3	-0.373	0.224	0.000
C4	-0.891	1.671	0.000
C5	-0.891	-0.494	1.255
C6	-0.891	-0.494	-1.255
H7	-1.986	1.693	0.000
H8	2.966	-0.955	0.000
H9	-0.510	-0.015	2.164
H10	-0.510	-0.015	-2.164
H11	-0.587	-1.545	1.269
H12	-0.587	-1.545	-1.269
H13	-1.986	-0.464	1.290
H14	-1.986	-0.464	-1.290
H15	1.621	-1.676	0.884
H16	1.621	-1.676	-0.884
H17	1.495	0.845	0.879
H18	1.495	0.845	-0.879
H19	-0.541	2.211	0.887
H20	-0.541	2.211	-0.887

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		1.5281	2.6057	3.9089	3.0990	3.0990	4.7610	1.0942	3.3972	3.3972	2.8114	2.8114	4.1222	4.1222	1.0942	1.0942	2.1560	2.1560	4.1851	4.1851
C2	1.5281		1.5468	2.4958	2.5340	2.5340	3.4657	2.1705	2.7566	2.7566	2.8286	2.8286	3.4902	3.4902	2.1831	2.1831	1.0989	1.0989	2.7378	2.7378
C3	2.6057	1.5468		1.5369	1.5362	1.5362	2.1818	3.5406	2.1814	2.1814	2.1881	2.1881	2.1770	2.1770	2.8926	2.8926	2.1554	2.1554	2.1820	2.1820
C4	3.9089	2.4958	1.5369		2.5025	2.5025	1.0953	4.6662	2.7696	2.7696	3.4710	3.4710	2.7237	2.7237	4.2773	4.2773	2.6741	2.6741	1.0957	1.0957
C5	3.0990	2.5340	1.5362	2.5025		2.5097	2.7487	4.0824	1.0957	3.4730	1.0944	2.7512	1.0954	2.7701	2.8009	3.5049	2.7619	3.4701	2.7525	3.4679
C6	3.0990	2.5340	1.5362	2.5025	2.5097		2.7487	4.0824	3.4730	1.0957	2.7512	1.0944	2.7701	1.0954	3.5049	2.8009	3.4701	2.7619	3.4679	2.7525
H7	4.7610	3.4657	2.1818	1.0953	2.7487	2.7487		5.6156	3.1269	3.1269	3.7488	3.7488	2.5127	2.5127	5.0141	5.0141	3.6895	3.6895	1.7733	1.7733
H8	1.0942	2.1705	3.5406	4.6662	4.0824	4.0824	5.6156		4.2012	4.2012	3.8184	3.8184	5.1404	5.1404	1.7640	1.7640	2.4849	2.4849	4.8068	4.8068
H9	3.3972	2.7566	2.1814	2.7696	1.0957	3.4730	3.1269	4.2012		4.3276	1.7738	3.7594	1.7725	3.7822	2.9895	4.0734	2.5321	3.7445	2.5668	3.7765
H10	3.3972	2.7566	2.1814	2.7696	3.4730	1.0957	3.1269	4.2012	4.3276		3.7594	1.7738	3.7822	1.7725	4.0734	2.9895	3.7445	2.5321	3.7765	2.5668
H11	2.8114	2.8286	2.1881	3.4710	1.0944	2.7512	3.7488	3.8184	1.7738	3.7594		2.5388	1.7684	3.1106	2.2445	3.0868	3.1932	3.8289	3.7759	4.3311
H12	2.8114	2.8286	2.1881	3.4710	2.7512	1.0944	3.7488	3.8184	3.7594	1.7738	2.5388		3.1106	1.7684	3.0868	2.2445	3.8289	3.1932	4.3311	3.7759
H13	4.1222	3.4902	2.1770	2.7237	1.0954	2.7701	2.5127	5.1404	1.7725	3.7822	1.7684	3.1106		2.5795	3.8264	4.3822	3.7412	4.3049	3.0669	3.7389
H14	4.1222	3.4902	2.1770	2.7237	2.7701	1.0954	2.5127	5.1404	3.7822	1.7725	3.1106	1.7684	2.5795		4.3822	3.8264	4.3049	3.7412	3.7389	3.0669
H15	1.0942	2.1831	2.8926	4.2773	2.8009	3.5049	5.0141	1.7640	2.9895	4.0734	2.2445	3.0868	3.8264	4.3822		1.7689	2.5238	3.0790	4.4476	4.7872
H16	1.0942	2.1831	2.8926	4.2773	3.5049	2.8009	5.0141	1.7640	4.0734	2.9895	3.0868	2.2445	4.3822	3.8264	1.7689		3.0790	2.5238	4.7872	4.4476
H17	2.1560	1.0989	2.1554	2.6741	2.7619	3.4701	3.6895	2.4849	2.5321	3.7445	3.1932	3.8289	3.7412	4.3049	2.5238	3.0790		1.7584	2.4518	3.0214
H18	2.1560	1.0989	2.1554	2.6741	3.4701	2.7619	3.6895	2.4849	3.7445	2.5321	3.8289	3.1932	4.3049	3.7412	3.0790	2.5238	1.7584		3.0214	2.4518
H19	4.1851	2.7378	2.1820	1.0957	2.7525	3.4679	1.7733	4.8068	2.5668	3.7765	3.7759	4.3311	3.0669	3.7389	4.4476	4.7872	2.4518	3.0214		1.7731
H20	4.1851	2.7378	2.1820	1.0957	3.4679	2.7525	1.7733	4.8068	3.7765	2.5668	4.3311	3.7759	3.7389	3.0669	4.7872	4.4476	3.0214	2.4518	1.7731

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	115.860	C1	C2	H17	109.223
C1	C2	H18	109.223	C2	C1	H8	110.634
C2	C1	H15	111.643	C2	C1	H16	111.643
C2	C3	C4	108.064	C2	C3	C5	110.556
C2	C3	C6	110.556	C3	C2	H17	107.918
C3	C2	H18	107.918	C3	C4	H7	110.855
C3	C4	H19	110.850	C3	C4	H20	110.850
C3	C5	H9	110.846	C3	C5	H11	111.461
C3	C5	H13	110.519	C3	C6	H10	110.846
C3	C6	H12	111.461	C3	C6	H14	110.519
C4	C3	C5	109.039	C4	C3	C6	109.039
C5	C3	C6	109.545	H7	C4	H19	108.074
H7	C4	H20	108.074	H8	C1	H15	107.429
H8	C1	H16	107.429	H9	C5	H11	108.171
H9	C5	H13	107.991	H10	C6	H12	108.171
H10	C6	H14	107.991	H11	C5	H13	107.720
H12	C6	H14	107.720	H15	C1	H16	107.860
H17	C2	H18	106.275	H19	C4	H20	108.021

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B1B95/6-31G Charges (e)

Number	Element	Mulliken
1	C	-0.468
2	C	-0.258
3	C	-0.031
4	C	-0.428
5	C	-0.433
6	C	-0.433
7	H	0.144
8	H	0.151
9	H	0.145
10	H	0.145
11	H	0.148
12	H	0.148
13	H	0.146
14	H	0.146
15	H	0.153
16	H	0.153
17	H	0.140
18	H	0.140
19	H	0.145
20	H	0.145

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

	x	y	z	Total
	0.037	-0.012	0.000	0.039
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-41.269	0.095	0.000
y	0.095	-41.684	0.000
z	0.000	0.000	-41.419

Traceless
	x	y	z
x	0.283	0.095	0.000
y	0.095	-0.341	0.000
z	0.000	0.000	0.058

Polar
3z²-r²	0.115
x²-y²	0.416
xy	0.095
xz	0.000
yz	0.000

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

	x	y	z
x	9.834	-0.367	0.000
y	-0.367	9.297	0.000
z	0.000	0.000	9.143

<r²> (average value of r²) Å²

<r²>	195.429
(<r²>)^1/2	13.980

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

using model chemistry: B1B95/6-31G

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: B1B95/6-31G

States and conformations

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