CCCBDB calculation results Page

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

Energy calculated at B3PW91/cc-pVDZ

	hartrees
Energy at 0K	-237.007833
Energy at 298.15K	-237.022943
Nuclear repulsion energy	265.295165

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 B3PW91/cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3125	3016	44.93
2	A'	3120	3011	52.31
3	A'	3115	3006	59.74
4	A'	3110	3001	0.20
5	A'	3046	2940	21.31
6	A'	3037	2930	11.59
7	A'	3027	2921	40.37
8	A'	3020	2914	29.81
9	A'	1489	1437	10.96
10	A'	1480	1428	5.97
11	A'	1478	1426	6.79
12	A'	1456	1405	0.00
13	A'	1448	1397	0.10
14	A'	1404	1355	4.73
15	A'	1393	1345	3.72
16	A'	1378	1329	6.77
17	A'	1355	1307	0.28
18	A'	1271	1226	3.58
19	A'	1232	1189	8.58
20	A'	1091	1053	1.06
21	A'	1039	1003	4.11
22	A'	1000	965	2.76
23	A'	935	902	1.06
24	A'	882	852	0.25
25	A'	720	695	0.35
26	A'	481	464	0.39
27	A'	403	389	0.04
28	A'	350	337	0.01
29	A'	274	265	0.08
30	A'	253	244	0.03
31	A"	3131	3021	29.87
32	A"	3119	3010	21.92
33	A"	3112	3003	31.23
34	A"	3110	3001	0.03
35	A"	3060	2953	20.15
36	A"	3031	2925	38.21
37	A"	1481	1429	0.16
38	A"	1471	1419	10.43
39	A"	1453	1403	0.12
40	A"	1446	1396	0.22
41	A"	1376	1327	8.44
42	A"	1322	1275	0.59
43	A"	1238	1195	1.63
44	A"	1089	1051	0.48
45	A"	987	953	0.52
46	A"	942	909	0.16
47	A"	938	905	0.34
48	A"	781	754	2.69
49	A"	416	402	0.04
50	A"	332	321	0.01
51	A"	284	274	0.00
52	A"	248	239	0.00
53	A"	213	205	0.01
54	A"	92	89	0.01

Unscaled Zero Point Vibrational Energy (zpe) 41041.6 cm^-1
Scaled (by 0.965) Zero Point Vibrational Energy (zpe) 39605.2 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 B3PW91/cc-pVDZ

A	B	C
0.14279	0.08288	0.08257

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

Geometric Data calculated at B3PW91/cc-pVDZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.028	-2.186	0.000
C2	0.816	-0.878	0.000
C3	0.000	0.435	0.000
C4	0.993	1.607	0.000
C5	-0.880	0.531	1.254
C6	-0.880	0.531	-1.254
H7	0.467	2.575	0.000
H8	0.714	-3.048	0.000
H9	-0.277	0.447	2.173
H10	-0.277	0.447	-2.173
H11	-1.646	-0.260	1.280
H12	-1.646	-0.260	-1.280
H13	-1.407	1.499	1.289
H14	-1.407	1.499	-1.289
H15	-0.615	-2.284	0.889
H16	-0.615	-2.284	-0.889
H17	1.484	-0.864	0.881
H18	1.484	-0.864	-0.881
H19	1.643	1.579	0.890
H20	1.643	1.579	-0.890

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		1.5264	2.6209	3.9131	3.1269	3.1269	4.7811	1.1015	3.4270	3.4270	2.8549	2.8549	4.1587	4.1587	1.1014	1.1014	2.1547	2.1547	4.1921	4.1921
C2	1.5264		1.5464	2.4913	2.5370	2.5370	3.4713	2.1715	2.7699	2.7699	2.8433	2.8433	3.5006	3.5006	2.1939	2.1939	1.1054	1.1054	2.7414	2.7414
C3	2.6209	1.5464		1.5355	1.5350	1.5350	2.1904	3.5551	2.1905	2.1905	2.1983	2.1983	2.1845	2.1845	2.9261	2.9261	2.1599	2.1599	2.1910	2.1910
C4	3.9131	2.4913	1.5355		2.4975	2.4975	1.1024	4.6625	2.7709	2.7709	3.4767	3.4767	2.7263	2.7263	4.3025	4.3025	2.6683	2.6683	1.1026	1.1026
C5	3.1269	2.5370	1.5350	2.4975		2.5076	2.7505	4.1134	1.1028	3.4804	1.1013	2.7631	1.1023	2.7708	2.8510	3.5477	2.7704	3.4773	2.7568	3.4731
C6	3.1269	2.5370	1.5350	2.4975	2.5076		2.7505	4.1134	3.4804	1.1028	2.7631	1.1013	2.7708	1.1023	3.5477	2.8510	3.4773	2.7704	3.4731	2.7568
H7	4.7811	3.4713	2.1904	1.1024	2.7505	2.7505		5.6282	3.1311	3.1311	3.7605	3.7605	2.5161	2.5161	5.0569	5.0569	3.6930	3.6930	1.7802	1.7802
H8	1.1015	2.1715	3.5551	4.6625	4.1134	4.1134	5.6282		4.2325	4.2325	3.8704	3.8704	5.1796	5.1796	1.7717	1.7717	2.4773	2.4773	4.8021	4.8021
H9	3.4270	2.7699	2.1905	2.7709	1.1028	3.4804	3.1311	4.2325		4.3458	1.7808	3.7816	1.7794	3.7902	3.0365	4.1166	2.5472	3.7606	2.5719	3.7880
H10	3.4270	2.7699	2.1905	2.7709	3.4804	1.1028	3.1311	4.2325	4.3458		3.7816	1.7808	3.7902	1.7794	4.1166	3.0365	3.7606	2.5472	3.7880	2.5719
H11	2.8549	2.8433	2.1983	3.4767	1.1013	2.7631	3.7605	3.8704	1.7808	3.7816		2.5609	1.7747	3.1224	2.3051	3.1411	3.2128	3.8513	3.7888	4.3488
H12	2.8549	2.8433	2.1983	3.4767	2.7631	1.1013	3.7605	3.8704	3.7816	1.7808	2.5609		3.1224	1.7747	3.1411	2.3051	3.8513	3.2128	4.3488	3.7888
H13	4.1587	3.5006	2.1845	2.7263	1.1023	2.7708	2.5161	5.1796	1.7794	3.7902	1.7747	3.1224		2.5771	3.8854	4.4360	3.7560	4.3182	3.0777	3.7495
H14	4.1587	3.5006	2.1845	2.7263	2.7708	1.1023	2.5161	5.1796	3.7902	1.7794	3.1224	1.7747	2.5771		4.4360	3.8854	4.3182	3.7560	3.7495	3.0777
H15	1.1014	2.1939	2.9261	4.3025	2.8510	3.5477	5.0569	1.7717	3.0365	4.1166	2.3051	3.1411	3.8854	4.4360		1.7779	2.5342	3.0908	4.4746	4.8152
H16	1.1014	2.1939	2.9261	4.3025	3.5477	2.8510	5.0569	1.7717	4.1166	3.0365	3.1411	2.3051	4.4360	3.8854	1.7779		3.0908	2.5342	4.8152	4.4746
H17	2.1547	1.1054	2.1599	2.6683	2.7704	3.4773	3.6930	2.4773	2.5472	3.7606	3.2128	3.8513	3.7560	4.3182	2.5342	3.0908		1.7612	2.4480	3.0211
H18	2.1547	1.1054	2.1599	2.6683	3.4773	2.7704	3.6930	2.4773	3.7606	2.5472	3.8513	3.2128	4.3182	3.7560	3.0908	2.5342	1.7612		3.0211	2.4480
H19	4.1921	2.7414	2.1910	1.1026	2.7568	3.4731	1.7802	4.8021	2.5719	3.7880	3.7888	4.3488	3.0777	3.7495	4.4746	4.8152	2.4480	3.0211		1.7796
H20	4.1921	2.7414	2.1910	1.1026	3.4731	2.7568	1.7802	4.8021	3.7880	2.5719	4.3488	3.7888	3.7495	3.0777	4.8152	4.4746	3.0211	2.4480	1.7796

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	117.068	C1	C2	H17	108.862
C1	C2	H18	108.862	C2	C1	H8	110.402
C2	C1	H15	112.197	C2	C1	H16	112.197
C2	C3	C4	107.871	C2	C3	C5	110.838
C2	C3	C6	110.838	C3	C2	H17	107.919
C3	C2	H18	107.919	C3	C4	H7	111.207
C3	C4	H19	111.245	C3	C4	H20	111.245
C3	C5	H9	111.227	C3	C5	H11	111.945
C3	C5	H13	110.780	C3	C6	H10	111.227
C3	C6	H12	111.945	C3	C6	H14	110.780
C4	C3	C5	108.852	C4	C3	C6	108.852
C5	C3	C6	109.531	H7	C4	H19	107.677
H7	C4	H20	107.677	H8	C1	H15	107.072
H8	C1	H16	107.072	H9	C5	H11	107.794
H9	C5	H13	107.600	H10	C6	H12	107.794
H10	C6	H14	107.600	H11	C5	H13	107.294
H12	C6	H14	107.294	H15	C1	H16	107.627
H17	C2	H18	105.622	H19	C4	H20	107.609

Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/cc-pVDZ Charges (e)

Number	Element	Mulliken
1	C	-0.072
2	C	-0.022
3	C	-0.378
4	C	0.009
5	C	0.007
6	C	0.007
7	H	0.029
8	H	0.039
9	H	0.031
10	H	0.031
11	H	0.034
12	H	0.034
13	H	0.031
14	H	0.031
15	H	0.041
16	H	0.041
17	H	0.022
18	H	0.022
19	H	0.030
20	H	0.030

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

	x	y	z	Total
	0.014	-0.045	0.000	0.047
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-41.683	-0.301	0.000
y	-0.301	-41.743	0.000
z	0.000	0.000	-41.587

Traceless
	x	y	z
x	-0.018	-0.301	0.000
y	-0.301	-0.107	0.000
z	0.000	0.000	0.126

Polar
3z²-r²	0.251
x²-y²	0.059
xy	-0.301
xz	0.000
yz	0.000

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

	x	y	z
x	0.000	0.000	0.000
y	0.000	0.000	0.000
z	0.000	0.000	0.000

<r²> (average value of r²) Å²

<r²>	196.843
(<r²>)^1/2	14.030

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

using model chemistry: B3PW91/cc-pVDZ

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: B3PW91/cc-pVDZ

States and conformations

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