CCCBDB calculation results Page

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

Energy calculated at HF/LANL2DZ

	hartrees
Energy at 0K	-235.292587
Energy at 298.15K	-235.308133
Nuclear repulsion energy	265.170552

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/LANL2DZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3284	2955	115.32
2	A'	3271	2944	209.45
3	A'	3267	2940	19.78
4	A'	3259	2933	5.73
5	A'	3204	2883	13.11
6	A'	3193	2873	52.28
7	A'	3182	2863	104.43
8	A'	3179	2861	7.48
9	A'	1666	1499	19.45
10	A'	1659	1493	12.73
11	A'	1655	1490	7.72
12	A'	1643	1478	0.00
13	A'	1634	1470	0.59
14	A'	1581	1423	4.96
15	A'	1567	1410	12.61
16	A'	1552	1397	10.04
17	A'	1516	1364	0.71
18	A'	1413	1271	5.52
19	A'	1363	1226	7.67
20	A'	1202	1082	3.13
21	A'	1118	1006	4.88
22	A'	1114	1002	1.35
23	A'	1017	916	0.87
24	A'	945	850	0.25
25	A'	747	672	0.21
26	A'	523	471	0.33
27	A'	440	396	0.01
28	A'	382	344	0.03
29	A'	286	257	0.02
30	A'	269	242	0.03
31	A"	3291	2961	69.43
32	A"	3274	2946	96.51
33	A"	3264	2937	29.93
34	A"	3258	2932	1.24
35	A"	3224	2901	18.80
36	A"	3184	2865	69.27
37	A"	1662	1495	0.00
38	A"	1651	1486	17.64
39	A"	1637	1474	0.41
40	A"	1633	1469	0.06
41	A"	1554	1399	14.48
42	A"	1462	1315	1.71
43	A"	1373	1236	2.96
44	A"	1214	1093	0.38
45	A"	1104	994	1.03
46	A"	1062	955	0.01
47	A"	1018	917	0.03
48	A"	862	776	3.52
49	A"	451	405	0.00
50	A"	356	320	0.01
51	A"	299	269	0.00
52	A"	260	234	0.00
53	A"	208	187	0.00
54	A"	87	78	0.00

Unscaled Zero Point Vibrational Energy (zpe) 44256.4 cm^-1
Scaled (by 0.8999) Zero Point Vibrational Energy (zpe) 39826.3 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/LANL2DZ

A	B	C
0.14208	0.08227	0.08195

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

Geometric Data calculated at HF/LANL2DZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.030	-2.198	0.000
C2	0.826	-0.880	0.000
C3	0.000	0.435	0.000
C4	0.994	1.619	0.000
C5	-0.887	0.532	1.261
C6	-0.887	0.532	-1.261
H7	0.468	2.569	0.000
H8	0.713	-3.043	0.000
H9	-0.291	0.437	2.165
H10	-0.291	0.437	-2.165
H11	-1.647	-0.241	1.279
H12	-1.647	-0.241	-1.279
H13	-1.394	1.491	1.297
H14	-1.394	1.491	-1.297
H15	-0.600	-2.291	0.877
H16	-0.600	-2.291	-0.877
H17	1.478	-0.870	0.870
H18	1.478	-0.870	-0.870
H19	1.633	1.592	0.878
H20	1.633	1.592	-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		1.5395	2.6336	3.9374	3.1436	3.1436	4.7873	1.0855	3.4252	3.4252	2.8774	2.8774	4.1618	4.1618	1.0840	1.0840	2.1490	2.1490	4.2079	4.2079
C2	1.5395		1.5533	2.5053	2.5528	2.5528	3.4678	2.1653	2.7692	2.7692	2.8565	2.8565	3.4977	3.4977	2.1891	2.1891	1.0875	1.0875	2.7451	2.7451
C3	2.6336	1.5533		1.5462	1.5447	1.5447	2.1845	3.5501	2.1841	2.1841	2.1921	2.1921	2.1773	2.1773	2.9258	2.9258	2.1554	2.1554	2.1853	2.1853
C4	3.9374	2.5053	1.5462		2.5123	2.5123	1.0857	4.6705	2.7815	2.7815	3.4746	3.4746	2.7210	2.7210	4.3127	4.3127	2.6810	2.6810	1.0859	1.0859
C5	3.1436	2.5528	1.5447	2.5123		2.5222	2.7527	4.1136	1.0862	3.4784	1.0841	2.7614	1.0858	2.7791	2.8626	3.5524	2.7767	3.4784	2.7605	3.4712
C6	3.1436	2.5528	1.5447	2.5123	2.5222		2.7527	4.1136	3.4784	1.0862	2.7614	1.0841	2.7791	1.0858	3.5524	2.8626	3.4784	2.7767	3.4712	2.7605
H7	4.7873	3.4678	2.1845	1.0857	2.7527	2.7527		5.6170	3.1319	3.1319	3.7423	3.7423	2.5126	2.5126	5.0525	5.0525	3.6884	3.6884	1.7554	1.7554
H8	1.0855	2.1653	3.5501	4.6705	4.1136	4.1136	5.6170		4.2189	4.2189	3.8797	3.8797	5.1645	5.1645	1.7484	1.7484	2.4625	2.4625	4.8063	4.8063
H9	3.4252	2.7692	2.1841	2.7815	1.0862	3.4784	3.1319	4.2189		4.3293	1.7557	3.7621	1.7549	3.7831	3.0318	4.0972	2.5524	3.7481	2.5872	3.7808
H10	3.4252	2.7692	2.1841	2.7815	3.4784	1.0862	3.1319	4.2189	4.3293		3.7621	1.7557	3.7831	1.7549	4.0972	3.0318	3.7481	2.5524	3.7808	2.5872
H11	2.8774	2.8565	2.1921	3.4746	1.0841	2.7614	3.7423	3.8797	1.7557	3.7621		2.5573	1.7502	3.1142	2.3365	3.1537	3.2142	3.8446	3.7789	4.3324
H12	2.8774	2.8565	2.1921	3.4746	2.7614	1.0841	3.7423	3.8797	3.7621	1.7557	2.5573		3.1142	1.7502	3.1537	2.3365	3.8446	3.2142	4.3324	3.7789
H13	4.1618	3.4977	2.1773	2.7210	1.0858	2.7791	2.5126	5.1645	1.7549	3.7831	1.7502	3.1142		2.5946	3.8868	4.4338	3.7425	4.3037	3.0576	3.7289
H14	4.1618	3.4977	2.1773	2.7210	2.7791	1.0858	2.5126	5.1645	3.7831	1.7549	3.1142	1.7502	2.5946		4.4338	3.8868	4.3037	3.7425	3.7289	3.0576
H15	1.0840	2.1891	2.9258	4.3127	2.8626	3.5524	5.0525	1.7484	3.0318	4.0972	2.3365	3.1537	3.8868	4.4338		1.7543	2.5175	3.0644	4.4792	4.8108
H16	1.0840	2.1891	2.9258	4.3127	3.5524	2.8626	5.0525	1.7484	4.0972	3.0318	3.1537	2.3365	4.4338	3.8868	1.7543		3.0644	2.5175	4.8108	4.4792
H17	2.1490	1.0875	2.1554	2.6810	2.7767	3.4784	3.6884	2.4625	2.5524	3.7481	3.2142	3.8446	3.7425	4.3037	2.5175	3.0644		1.7402	2.4671	3.0236
H18	2.1490	1.0875	2.1554	2.6810	3.4784	2.7767	3.6884	2.4625	3.7481	2.5524	3.8446	3.2142	4.3037	3.7425	3.0644	2.5175	1.7402		3.0236	2.4671
H19	4.2079	2.7451	2.1853	1.0859	2.7605	3.4712	1.7554	4.8063	2.5872	3.7808	3.7789	4.3324	3.0576	3.7289	4.4792	4.8108	2.4671	3.0236		1.7557
H20	4.2079	2.7451	2.1853	1.0859	3.4712	2.7605	1.7554	4.8063	3.7808	2.5872	4.3324	3.7789	3.7289	3.0576	4.8108	4.4792	3.0236	2.4671	1.7557

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	116.756	C1	C2	H17	108.550
C1	C2	H18	108.550	C2	C1	H8	109.945
C2	C1	H15	111.935	C2	C1	H16	111.935
C2	C3	C4	107.859	C2	C3	C5	110.979
C2	C3	C6	110.979	C3	C2	H17	108.114
C3	C2	H18	108.114	C3	C4	H7	110.993
C3	C4	H19	111.044	C3	C4	H20	111.044
C3	C5	H9	111.039	C3	C5	H11	111.806
C3	C5	H13	110.519	C3	C6	H10	111.039
C3	C6	H12	111.806	C3	C6	H14	110.519
C4	C3	C5	108.749	C4	C3	C6	108.749
C5	C3	C6	109.459	H7	C4	H19	107.866
H7	C4	H20	107.866	H8	C1	H15	107.393
H8	C1	H16	107.393	H9	C5	H11	107.994
H9	C5	H13	107.789	H10	C6	H12	107.994
H10	C6	H14	107.789	H11	C5	H13	107.528
H12	C6	H14	107.528	H15	C1	H16	108.027
H17	C2	H18	106.274	H19	C4	H20	107.882

Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/LANL2DZ Charges (e)

Number	Element	Mulliken
1	C	-0.591
2	C	-0.271
3	C	0.260
4	C	-0.578
5	C	-0.590
6	C	-0.590
7	H	0.170
8	H	0.175
9	H	0.168
10	H	0.168
11	H	0.174
12	H	0.174
13	H	0.169
14	H	0.169
15	H	0.174
16	H	0.174
17	H	0.154
18	H	0.154
19	H	0.168
20	H	0.168

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

	x	y	z	Total
	0.049	-0.031	0.000	0.058
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-42.495	-0.343	0.000
y	-0.343	-42.666	0.000
z	0.000	0.000	-42.377

Traceless
	x	y	z
x	0.026	-0.343	0.000
y	-0.343	-0.230	0.000
z	0.000	0.000	0.204

Polar
3z²-r²	0.407
x²-y²	0.171
xy	-0.343
xz	0.000
yz	0.000

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

	x	y	z
x	9.528	0.017	0.000
y	0.017	8.758	0.000
z	0.000	0.000	8.773

<r²> (average value of r²) Å²

<r²>	198.118
(<r²>)^1/2	14.075

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

using model chemistry: HF/LANL2DZ

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/LANL2DZ

States and conformations

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