CCCBDB calculation results Page

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

Energy calculated at HF/6-31G**

	hartrees
Energy at 0K	-235.386310
Energy at 298.15K	-235.401895
Nuclear repulsion energy	266.089074

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 HF/6-31G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3258	2941	88.16
2	A'	3246	2930	169.66
3	A'	3243	2928	4.72
4	A'	3235	2920	3.28
5	A'	3191	2880	7.11
6	A'	3183	2873	37.43
7	A'	3172	2863	51.84
8	A'	3167	2859	17.99
9	A'	1650	1489	8.84
10	A'	1641	1481	5.14
11	A'	1637	1477	2.83
12	A'	1620	1462	0.01
13	A'	1612	1455	0.11
14	A'	1568	1416	3.68
15	A'	1552	1401	2.65
16	A'	1540	1390	4.76
17	A'	1504	1357	0.04
18	A'	1394	1259	4.05
19	A'	1348	1217	7.00
20	A'	1190	1074	1.51
21	A'	1101	994	0.16
22	A'	1094	987	2.69
23	A'	1007	909	0.35
24	A'	940	848	0.09
25	A'	752	679	0.17
26	A'	518	467	0.14
27	A'	437	394	0.05
28	A'	381	344	0.01
29	A'	296	267	0.04
30	A'	272	246	0.02
31	A"	3264	2946	47.30
32	A"	3248	2931	72.35
33	A"	3240	2924	27.98
34	A"	3234	2919	0.92
35	A"	3200	2889	16.72
36	A"	3174	2865	43.00
37	A"	1643	1483	0.09
38	A"	1632	1473	7.73
39	A"	1616	1459	0.12
40	A"	1612	1455	0.12
41	A"	1541	1390	6.42
42	A"	1450	1309	0.67
43	A"	1359	1227	2.19
44	A"	1202	1085	0.05
45	A"	1085	979	0.43
46	A"	1040	939	0.01
47	A"	1008	910	0.01
48	A"	843	761	1.60
49	A"	448	405	0.04
50	A"	357	322	0.01
51	A"	310	280	0.00
52	A"	270	243	0.00
53	A"	219	198	0.01
54	A"	85	77	0.00

Unscaled Zero Point Vibrational Energy (zpe) 43914.3 cm^-1
Scaled (by 0.9026) Zero Point Vibrational Energy (zpe) 39637.0 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 HF/6-31G**

A	B	C
0.14332	0.08291	0.08258

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

Geometric Data calculated at HF/6-31G**

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.030	-2.191	0.000
C2	0.817	-0.878	0.000
C3	0.000	0.434	0.000
C4	0.992	1.608	0.000
C5	-0.882	0.533	1.254
C6	-0.882	0.533	-1.254
H7	0.470	2.560	0.000
H8	0.715	-3.033	0.000
H9	-0.288	0.440	2.160
H10	-0.288	0.440	-2.160
H11	-1.645	-0.238	1.275
H12	-1.645	-0.238	-1.275
H13	-1.390	1.493	1.290
H14	-1.390	1.493	-1.290
H15	-0.601	-2.288	0.877
H16	-0.601	-2.288	-0.877
H17	1.472	-0.869	0.869
H18	1.472	-0.869	-0.869
H19	1.632	1.581	0.878
H20	1.632	1.581	-0.878

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		1.5309	2.6245	3.9182	3.1340	3.1340	4.7714	1.0860	3.4183	3.4183	2.8708	2.8708	4.1530	4.1530	1.0848	1.0848	2.1406	2.1406	4.1909	4.1909
C2	1.5309		1.5456	2.4916	2.5400	2.5400	3.4559	2.1573	2.7611	2.7611	2.8456	2.8456	3.4867	3.4867	2.1843	2.1843	1.0882	1.0882	2.7351	2.7351
C3	2.6245	1.5456		1.5369	1.5363	1.5363	2.1781	3.5396	2.1788	2.1788	2.1868	2.1868	2.1719	2.1719	2.9225	2.9225	2.1497	2.1497	2.1796	2.1796
C4	3.9182	2.4916	1.5369		2.4978	2.4978	1.0863	4.6487	2.7690	2.7690	3.4620	3.4620	2.7111	2.7111	4.2996	4.2996	2.6685	2.6685	1.0866	1.0866
C5	3.1340	2.5400	1.5363	2.4978		2.5080	2.7408	4.1036	1.0869	3.4662	1.0849	2.7519	1.0865	2.7661	2.8604	3.5471	2.7673	3.4666	2.7497	3.4588
C6	3.1340	2.5400	1.5363	2.4978	2.5080		2.7408	4.1036	3.4662	1.0869	2.7519	1.0849	2.7661	1.0865	3.5471	2.8604	3.4666	2.7673	3.4588	2.7497
H7	4.7714	3.4559	2.1781	1.0863	2.7408	2.7408		5.5986	3.1203	3.1203	3.7325	3.7325	2.5027	2.5027	5.0427	5.0427	3.6773	3.6773	1.7548	1.7548
H8	1.0860	2.1573	3.5396	4.6487	4.1036	4.1036	5.5986		4.2109	4.2109	3.8737	3.8737	5.1553	5.1553	1.7482	1.7482	2.4513	2.4513	4.7853	4.7853
H9	3.4183	2.7611	2.1788	2.7690	1.0869	3.4662	3.1203	4.2109		4.3194	1.7556	3.7546	1.7545	3.7713	3.0310	4.0944	2.5457	3.7400	2.5758	3.7703
H10	3.4183	2.7611	2.1788	2.7690	3.4662	1.0869	3.1203	4.2109	4.3194		3.7546	1.7556	3.7713	1.7545	4.0944	3.0310	3.7400	2.5457	3.7703	2.5758
H11	2.8708	2.8456	2.1868	3.4620	1.0849	2.7519	3.7325	3.8737	1.7556	3.7546		2.5502	1.7499	3.1051	2.3348	3.1504	3.2062	3.8356	3.7691	4.3222
H12	2.8708	2.8456	2.1868	3.4620	2.7519	1.0849	3.7325	3.8737	3.7546	1.7556	2.5502		3.1051	1.7499	3.1504	2.3348	3.8356	3.2062	4.3222	3.7691
H13	4.1530	3.4867	2.1719	2.7111	1.0865	2.7661	2.5027	5.1553	1.7545	3.7713	1.7499	3.1051		2.5801	3.8848	4.4292	3.7349	4.2934	3.0512	3.7200
H14	4.1530	3.4867	2.1719	2.7111	2.7661	1.0865	2.5027	5.1553	3.7713	1.7545	3.1051	1.7499	2.5801		4.4292	3.8848	4.2934	3.7349	3.7200	3.0512
H15	1.0848	2.1843	2.9225	4.2996	2.8604	3.5471	5.0427	1.7482	3.0310	4.0944	2.3348	3.1504	3.8848	4.4292		1.7543	2.5126	3.0597	4.4677	4.7999
H16	1.0848	2.1843	2.9225	4.2996	3.5471	2.8604	5.0427	1.7482	4.0944	3.0310	3.1504	2.3348	4.4292	3.8848	1.7543		3.0597	2.5126	4.7999	4.4677
H17	2.1406	1.0882	2.1497	2.6685	2.7673	3.4666	3.6773	2.4513	2.5457	3.7400	3.2062	3.8356	3.7349	4.2934	2.5126	3.0597		1.7380	2.4556	3.0134
H18	2.1406	1.0882	2.1497	2.6685	3.4666	2.7673	3.6773	2.4513	3.7400	2.5457	3.8356	3.2062	4.2934	3.7349	3.0597	2.5126	1.7380		3.0134	2.4556
H19	4.1909	2.7351	2.1796	1.0866	2.7497	3.4588	1.7548	4.7853	2.5758	3.7703	3.7691	4.3222	3.0512	3.7200	4.4677	4.7999	2.4556	3.0134		1.7551
H20	4.1909	2.7351	2.1796	1.0866	3.4588	2.7497	1.7548	4.7853	3.7703	2.5758	4.3222	3.7691	3.7200	3.0512	4.7999	4.4677	3.0134	2.4556	1.7551

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	117.098	C1	C2	H17	108.450
C1	C2	H18	108.450	C2	C1	H8	109.886
C2	C1	H15	112.119	C2	C1	H16	112.119
C2	C3	C4	107.864	C2	C3	C5	111.009
C2	C3	C6	111.009	C3	C2	H17	108.159
C3	C2	H18	108.159	C3	C4	H7	111.096
C3	C4	H19	111.201	C3	C4	H20	111.201
C3	C5	H9	111.167	C3	C5	H11	111.931
C3	C5	H13	110.637	C3	C6	H10	111.167
C3	C6	H12	111.931	C3	C6	H14	110.637
C4	C3	C5	108.734	C4	C3	C6	108.734
C5	C3	C6	109.423	H7	C4	H19	107.719
H7	C4	H20	107.719	H8	C1	H15	107.282
H8	C1	H16	107.282	H9	C5	H11	107.872
H9	C5	H13	107.656	H10	C6	H12	107.872
H10	C6	H14	107.656	H11	C5	H13	107.388
H12	C6	H14	107.388	H15	C1	H16	107.916
H17	C2	H18	105.982	H19	C4	H20	107.735

Electronic energy levels

Electronic state

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

Number	Element	Mulliken	CHELPG
1	C	-0.337	-0.324
2	C	-0.188	0.057
3	C	-0.077	0.055
4	C	-0.306	0.054
5	C	-0.308	-0.323
6	C	-0.308	0.057
7	H	0.108	0.054
8	H	0.112	0.054
9	H	0.107	-0.195
10	H	0.107	0.035
11	H	0.110	0.051
12	H	0.110	0.035
13	H	0.108	0.044
14	H	0.108	-0.028
15	H	0.112	-0.028
16	H	0.112	0.593
17	H	0.106	-0.423
18	H	0.106	0.071
19	H	0.108	0.071
20	H	0.108	0.091

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

	x	y	z	Total
	0.022	-0.030	0.000	0.037
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-42.222	-0.280	0.000
y	-0.280	-42.404	0.000
z	0.000	0.000	-42.122

Traceless
	x	y	z
x	0.040	-0.280	0.000
y	-0.280	-0.232	0.000
z	0.000	0.000	0.192

Polar
3z²-r²	0.383
x²-y²	0.182
xy	-0.280
xz	0.000
yz	0.000

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

	x	y	z
x	9.799	0.042	-0.000
y	0.042	8.969	0.000
z	-0.000	0.000	8.993

<r²> (average value of r²) Å²

<r²>	196.728
(<r²>)^1/2	14.026

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

using model chemistry: HF/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: HF/6-31G**

States and conformations

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