CCCBDB calculation results Page

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

Energy calculated at PBEPBE/3-21G

	hartrees
Energy at 0K	-235.453313
Energy at 298.15K	-235.468377
Nuclear repulsion energy	263.978206

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 PBEPBE/3-21G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3056	3028	46.97
2	A'	3049	3022	49.77
3	A'	3045	3017	51.17
4	A'	3037	3010	0.81
5	A'	2985	2958	18.24
6	A'	2974	2947	8.21
7	A'	2963	2936	29.34
8	A'	2957	2930	23.42
9	A'	1533	1519	14.30
10	A'	1528	1514	11.44
11	A'	1520	1506	7.96
12	A'	1502	1489	0.60
13	A'	1487	1474	0.19
14	A'	1422	1409	3.64
15	A'	1407	1394	17.10
16	A'	1387	1374	11.33
17	A'	1349	1336	0.20
18	A'	1260	1249	6.57
19	A'	1224	1213	9.04
20	A'	1085	1075	5.77
21	A'	1011	1001	8.51
22	A'	1006	997	0.10
23	A'	923	915	2.17
24	A'	862	854	0.28
25	A'	696	689	0.59
26	A'	472	467	1.19
27	A'	391	388	0.01
28	A'	349	346	0.07
29	A'	263	261	0.02
30	A'	248	246	0.11
31	A"	3062	3034	31.60
32	A"	3049	3021	21.91
33	A"	3040	3013	25.43
34	A"	3037	3009	0.01
35	A"	2996	2968	12.58
36	A"	2968	2940	30.21
37	A"	1532	1518	0.79
38	A"	1519	1506	14.51
39	A"	1498	1485	0.24
40	A"	1494	1481	0.07
41	A"	1390	1377	15.82
42	A"	1335	1323	2.01
43	A"	1233	1221	2.37
44	A"	1099	1089	1.38
45	A"	1002	993	1.32
46	A"	959	950	0.02
47	A"	928	919	0.39
48	A"	788	781	4.84
49	A"	403	399	0.00
50	A"	334	331	0.03
51	A"	285	282	0.00
52	A"	259	257	0.00
53	A"	209	208	0.03
54	A"	100	99	0.01

Unscaled Zero Point Vibrational Energy (zpe) 40754.2 cm^-1
Scaled (by 0.9909) Zero Point Vibrational Energy (zpe) 40383.4 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 PBEPBE/3-21G

A	B	C
0.14111	0.08220	0.08204

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

Geometric Data calculated at PBEPBE/3-21G

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.892	-1.100	0.000
C2	1.184	0.273	0.000
C3	-0.373	0.225	0.000
C4	-0.898	1.683	0.000
C5	-0.898	-0.495	1.266
C6	-0.898	-0.495	-1.266
H7	-2.004	1.695	0.000
H8	2.988	-0.965	0.000
H9	-0.519	0.004	2.177
H10	-0.519	0.004	-2.177
H11	-0.579	-1.553	1.285
H12	-0.579	-1.553	-1.285
H13	-2.003	-0.468	1.287
H14	-2.003	-0.468	-1.287
H15	1.624	-1.688	0.895
H16	1.624	-1.688	-0.895
H17	1.505	0.849	0.892
H18	1.505	0.849	-0.892
H19	-0.541	2.222	0.897
H20	-0.541	2.222	-0.897

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		1.5455	2.6241	3.9407	3.1227	3.1227	4.7943	1.1048	3.4311	3.4311	2.8213	2.8213	4.1504	4.1504	1.1041	1.1041	2.1781	2.1781	4.2143	4.2143
C2	1.5455		1.5579	2.5140	2.5550	2.5550	3.4898	2.1885	2.7774	2.7774	2.8448	2.8448	3.5162	3.5162	2.2007	2.2007	1.1088	1.1088	2.7525	2.7525
C3	2.6241	1.5579		1.5500	1.5482	1.5482	2.1952	3.5658	2.1934	2.1934	2.2026	2.2026	2.1893	2.1893	2.9066	2.9066	2.1711	2.1711	2.1962	2.1962
C4	3.9407	2.5140	1.5500		2.5197	2.5197	1.1056	4.7026	2.7756	2.7756	3.4960	3.4960	2.7399	2.7399	4.3042	4.3042	2.6954	2.6954	1.1060	1.1060
C5	3.1227	2.5550	1.5482	2.5197		2.5324	2.7608	4.1141	1.1059	3.5002	1.1045	2.7797	1.1057	2.7823	2.8142	3.5291	2.7790	3.4983	2.7654	3.4918
C6	3.1227	2.5550	1.5482	2.5197	2.5324		2.7608	4.1141	3.5002	1.1059	2.7797	1.1045	2.7823	1.1057	3.5291	2.8142	3.4983	2.7790	3.4918	2.7654
H7	4.7943	3.4898	2.1952	1.1056	2.7608	2.7608		5.6561	3.1310	3.1310	3.7716	3.7716	2.5171	2.5171	5.0402	5.0402	3.7176	3.7176	1.7951	1.7951
H8	1.1048	2.1885	3.5658	4.7026	4.1141	4.1141	5.6561		4.2405	4.2405	3.8369	3.8369	5.1785	5.1785	1.7850	1.7850	2.5070	2.5070	4.8391	4.8391
H9	3.4311	2.7774	2.1934	2.7756	1.1059	3.5002	3.1310	4.2405		4.3548	1.7954	3.7964	1.7939	3.7984	3.0165	4.1106	2.5427	3.7724	2.5609	3.7914
H10	3.4311	2.7774	2.1934	2.7756	3.5002	1.1059	3.1310	4.2405	4.3548		3.7964	1.7954	3.7984	1.7939	4.1106	3.0165	3.7724	2.5427	3.7914	2.5609
H11	2.8213	2.8448	2.2026	3.4960	1.1045	2.7797	3.7716	3.8369	1.7954	3.7964		2.5694	1.7899	3.1333	2.2411	3.1022	3.2042	3.8534	3.7946	4.3601
H12	2.8213	2.8448	2.2026	3.4960	2.7797	1.1045	3.7716	3.8369	3.7964	1.7954	2.5694		3.1333	1.7899	3.1022	2.2411	3.8534	3.2042	4.3601	3.7946
H13	4.1504	3.5162	2.1893	2.7399	1.1057	2.7823	2.5171	5.1785	1.7939	3.7984	1.7899	3.1333		2.5741	3.8466	4.4052	3.7683	4.3348	3.0868	3.7614
H14	4.1504	3.5162	2.1893	2.7399	2.7823	1.1057	2.5171	5.1785	3.7984	1.7939	3.1333	1.7899	2.5741		4.4052	3.8466	4.3348	3.7683	3.7614	3.0868
H15	1.1041	2.2007	2.9066	4.3042	2.8142	3.5291	5.0402	1.7850	3.0165	4.1106	2.2411	3.1022	3.8466	4.4052		1.7907	2.5399	3.1056	4.4693	4.8155
H16	1.1041	2.2007	2.9066	4.3042	3.5291	2.8142	5.0402	1.7850	4.1106	3.0165	3.1022	2.2411	4.4052	3.8466	1.7907		3.1056	2.5399	4.8155	4.4693
H17	2.1781	1.1088	2.1711	2.6954	2.7790	3.4983	3.7176	2.5070	2.5427	3.7724	3.2042	3.8534	3.7683	4.3348	2.5399	3.1056		1.7832	2.4640	3.0450
H18	2.1781	1.1088	2.1711	2.6954	3.4983	2.7790	3.7176	2.5070	3.7724	2.5427	3.8534	3.2042	4.3348	3.7683	3.1056	2.5399	1.7832		3.0450	2.4640
H19	4.2143	2.7525	2.1962	1.1060	2.7654	3.4918	1.7951	4.8391	2.5609	3.7914	3.7946	4.3601	3.0868	3.7614	4.4693	4.8155	2.4640	3.0450		1.7948
H20	4.2143	2.7525	2.1962	1.1060	3.4918	2.7654	1.7951	4.8391	3.7914	2.5609	4.3601	3.7946	3.7614	3.0868	4.8155	4.4693	3.0450	2.4640	1.7948

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	115.463	C1	C2	H17	109.186
C1	C2	H18	109.186	C2	C1	H8	110.226
C2	C1	H15	111.230	C2	C1	H16	111.230
C2	C3	C4	107.982	C2	C3	C5	110.690
C2	C3	C6	110.690	C3	C2	H17	107.817
C3	C2	H18	107.817	C3	C4	H7	110.390
C3	C4	H19	110.441	C3	C4	H20	110.441
C3	C5	H9	110.355	C3	C5	H11	111.163
C3	C5	H13	110.047	C3	C6	H10	110.355
C3	C6	H12	111.163	C3	C6	H14	110.047
C4	C3	C5	108.837	C4	C3	C6	108.837
C5	C3	C6	109.747	H7	C4	H19	108.519
H7	C4	H20	108.519	H8	C1	H15	107.821
H8	C1	H16	107.821	H9	C5	H11	108.634
H9	C5	H13	108.410	H10	C6	H12	108.634
H10	C6	H14	108.410	H11	C5	H13	108.155
H12	C6	H14	108.155	H15	C1	H16	108.379
H17	C2	H18	107.048	H19	C4	H20	108.468

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.606
2	C	-0.350
3	C	-0.163
4	C	-0.536
5	C	-0.545
6	C	-0.545
7	H	0.193
8	H	0.201
9	H	0.193
10	H	0.193
11	H	0.198
12	H	0.198
13	H	0.195
14	H	0.195
15	H	0.202
16	H	0.202
17	H	0.194
18	H	0.194
19	H	0.194
20	H	0.194

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

	x	y	z	Total
	0.026	-0.016	0.000	0.030
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-41.341	0.087	0.000
y	0.087	-41.726	0.000
z	0.000	0.000	-41.482

Traceless
	x	y	z
x	0.263	0.087	0.000
y	0.087	-0.315	0.000
z	0.000	0.000	0.052

Polar
3z²-r²	0.104
x²-y²	0.385
xy	0.087
xz	0.000
yz	0.000

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

	x	y	z
x	9.696	-0.419	0.000
y	-0.419	9.114	0.000
z	0.000	0.000	8.926

<r²> (average value of r²) Å²

<r²>	197.903
(<r²>)^1/2	14.068

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

using model chemistry: PBEPBE/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: PBEPBE/3-21G

States and conformations

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