CCCBDB calculation results Page

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

Energy calculated at HSEh1PBE/6-31+G**

	hartrees
Energy at 0K	-236.822169
Energy at 298.15K	-236.837313
HF Energy	-236.822169
Nuclear repulsion energy	266.161720

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 HSEh1PBE/6-31+G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3139	2997	45.75
2	A'	3134	2992	60.40
3	A'	3129	2987	69.19
4	A'	3123	2982	1.52
5	A'	3061	2923	25.56
6	A'	3052	2914	13.57
7	A'	3042	2904	42.85
8	A'	3033	2896	36.76
9	A'	1521	1452	17.05
10	A'	1512	1444	9.44
11	A'	1507	1439	7.92
12	A'	1489	1421	0.07
13	A'	1478	1411	0.16
14	A'	1429	1365	6.49
15	A'	1418	1354	8.62
16	A'	1398	1335	11.99
17	A'	1372	1310	0.75
18	A'	1287	1229	2.39
19	A'	1247	1191	6.21
20	A'	1099	1050	1.53
21	A'	1045	998	3.40
22	A'	1010	965	3.04
23	A'	944	901	0.95
24	A'	889	849	0.21
25	A'	725	692	0.39
26	A'	486	464	0.36
27	A'	407	389	0.09
28	A'	355	339	0.01
29	A'	268	256	0.03
30	A'	255	243	0.04
31	A"	3142	3000	32.48
32	A"	3131	2990	27.88
33	A"	3125	2984	32.66
34	A"	3123	2981	0.42
35	A"	3074	2935	20.43
36	A"	3045	2907	45.85
37	A"	1515	1446	0.00
38	A"	1504	1436	15.76
39	A"	1483	1416	0.23
40	A"	1479	1412	0.17
41	A"	1400	1336	14.25
42	A"	1339	1279	0.19
43	A"	1252	1196	1.28
44	A"	1103	1053	0.25
45	A"	1000	955	0.48
46	A"	953	910	0.06
47	A"	947	904	0.22
48	A"	788	753	2.51
49	A"	421	402	0.09
50	A"	337	322	0.02
51	A"	288	275	0.00
52	A"	257	245	0.00
53	A"	208	198	0.01
54	A"	90	86	0.01

Unscaled Zero Point Vibrational Energy (zpe) 41426.3 cm^-1
Scaled (by 0.9548) Zero Point Vibrational Energy (zpe) 39553.8 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 HSEh1PBE/6-31+G**

A	B	C
0.14358	0.08341	0.08313

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

Geometric Data calculated at HSEh1PBE/6-31+G**

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.884	-1.079	0.000
C2	1.166	0.268	0.000
C3	-0.373	0.222	0.000
C4	-0.891	1.665	0.000
C5	-0.891	-0.494	1.252
C6	-0.891	-0.494	-1.252
H7	-1.987	1.688	0.000
H8	2.969	-0.929	0.000
H9	-0.515	-0.013	2.162
H10	-0.515	-0.013	-2.162
H11	-0.587	-1.546	1.273
H12	-0.587	-1.546	-1.273
H13	-1.986	-0.467	1.284
H14	-1.986	-0.467	-1.284
H15	1.636	-1.674	0.885
H16	1.636	-1.674	-0.885
H17	1.490	0.844	0.879
H18	1.490	0.844	-0.879
H19	-0.543	2.209	0.886
H20	-0.543	2.209	-0.886

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		1.5265	2.6049	3.9028	3.1000	3.1000	4.7582	1.0948	3.4009	3.4009	2.8186	2.8186	4.1236	4.1236	1.0950	1.0950	2.1505	2.1505	4.1817	4.1817
C2	1.5265		1.5398	2.4868	2.5260	2.5260	3.4581	2.1638	2.7536	2.7536	2.8261	2.8261	3.4828	3.4828	2.1859	2.1859	1.0991	1.0991	2.7337	2.7337
C3	2.6049	1.5398		1.5334	1.5322	1.5322	2.1805	3.5341	2.1798	2.1798	2.1893	2.1893	2.1744	2.1744	2.9008	2.9008	2.1514	2.1514	2.1824	2.1824
C4	3.9028	2.4868	1.5334		2.4956	2.4956	1.0961	4.6506	2.7632	2.7632	3.4678	3.4678	2.7194	2.7194	4.2805	4.2805	2.6677	2.6677	1.0966	1.0966
C5	3.1000	2.5260	1.5322	2.4956		2.5031	2.7437	4.0808	1.0962	3.4680	1.0955	2.7520	1.0962	2.7623	2.8132	3.5134	2.7567	3.4637	2.7500	3.4638
C6	3.1000	2.5260	1.5322	2.4956	2.5031		2.7437	4.0808	3.4680	1.0962	2.7520	1.0955	2.7623	1.0962	3.5134	2.8132	3.4637	2.7567	3.4638	2.7500
H7	4.7582	3.4581	2.1805	1.0961	2.7437	2.7437		5.6041	3.1205	3.1205	3.7470	3.7470	2.5085	2.5085	5.0214	5.0214	3.6843	3.6843	1.7728	1.7728
H8	1.0948	2.1638	3.5341	4.6506	4.0808	4.0808	5.6041		4.2011	4.2011	3.8266	3.8266	5.1395	5.1395	1.7647	1.7647	2.4701	2.4701	4.7921	4.7921
H9	3.4009	2.7536	2.1798	2.7632	1.0962	3.4680	3.1205	4.2011		4.3247	1.7734	3.7625	1.7726	3.7748	3.0029	4.0830	2.5306	3.7420	2.5634	3.7728
H10	3.4009	2.7536	2.1798	2.7632	3.4680	1.0962	3.1205	4.2011	4.3247		3.7625	1.7734	3.7748	1.7726	4.0830	3.0029	3.7420	2.5306	3.7728	2.5634
H11	2.8186	2.8261	2.1893	3.4678	1.0955	2.7520	3.7470	3.8266	1.7734	3.7625		2.5461	1.7672	3.1084	2.2602	3.1007	3.1910	3.8283	3.7756	4.3320
H12	2.8186	2.8261	2.1893	3.4678	2.7520	1.0955	3.7470	3.8266	3.7625	1.7734	2.5461		3.1084	1.7672	3.1007	2.2602	3.8283	3.1910	4.3320	3.7756
H13	4.1236	3.4828	2.1744	2.7194	1.0962	2.7623	2.5085	5.1395	1.7726	3.7748	1.7672	3.1084		2.5682	3.8392	4.3914	3.7376	4.2991	3.0669	3.7358
H14	4.1236	3.4828	2.1744	2.7194	2.7623	1.0962	2.5085	5.1395	3.7748	1.7726	3.1084	1.7672	2.5682		4.3914	3.8392	4.2991	3.7376	3.7358	3.0669
H15	1.0950	2.1859	2.9008	4.2805	2.8132	3.5134	5.0214	1.7647	3.0029	4.0830	2.2602	3.1007	3.8392	4.3914		1.7697	2.5226	3.0778	4.4531	4.7923
H16	1.0950	2.1859	2.9008	4.2805	3.5134	2.8132	5.0214	1.7647	4.0830	3.0029	3.1007	2.2602	4.3914	3.8392	1.7697		3.0778	2.5226	4.7923	4.4531
H17	2.1505	1.0991	2.1514	2.6677	2.7567	3.4637	3.6843	2.4701	2.5306	3.7420	3.1910	3.8283	3.7376	4.2991	2.5226	3.0778		1.7570	2.4488	3.0183
H18	2.1505	1.0991	2.1514	2.6677	3.4637	2.7567	3.6843	2.4701	3.7420	2.5306	3.8283	3.1910	4.2991	3.7376	3.0778	2.5226	1.7570		3.0183	2.4488
H19	4.1817	2.7337	2.1824	1.0966	2.7500	3.4638	1.7728	4.7921	2.5634	3.7728	3.7756	4.3320	3.0669	3.7358	4.4531	4.7923	2.4488	3.0183		1.7719
H20	4.1817	2.7337	2.1824	1.0966	3.4638	2.7500	1.7728	4.7921	3.7728	2.5634	4.3320	3.7756	3.7358	3.0669	4.7923	4.4531	3.0183	2.4488	1.7719

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	116.322	C1	C2	H17	108.890
C1	C2	H18	108.890	C2	C1	H8	110.180
C2	C1	H15	111.931	C2	C1	H16	111.931
C2	C3	C4	108.039	C2	C3	C5	110.620
C2	C3	C6	110.620	C3	C2	H17	108.070
C3	C2	H18	108.070	C3	C4	H7	110.949
C3	C4	H19	111.075	C3	C4	H20	111.075
C3	C5	H9	110.967	C3	C5	H11	111.772
C3	C5	H13	110.538	C3	C6	H10	110.967
C3	C6	H12	111.772	C3	C6	H14	110.538
C4	C3	C5	108.990	C4	C3	C6	108.990
C5	C3	C6	109.536	H7	C4	H19	107.902
H7	C4	H20	107.902	H8	C1	H15	107.384
H8	C1	H16	107.384	H9	C5	H11	108.022
H9	C5	H13	107.903	H10	C6	H12	108.022
H10	C6	H14	107.903	H11	C5	H13	107.479
H12	C6	H14	107.479	H15	C1	H16	107.812
H17	C2	H18	106.132	H19	C4	H20	107.791

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HSEh1PBE/6-31+G** Charges (e)

Number	Element	Mulliken
1	C	-0.669
2	C	-0.123
3	C	0.208
4	C	-0.509
5	C	-0.582
6	C	-0.582
7	H	0.162
8	H	0.164
9	H	0.163
10	H	0.163
11	H	0.161
12	H	0.161
13	H	0.162
14	H	0.162
15	H	0.162
16	H	0.162
17	H	0.156
18	H	0.156
19	H	0.161
20	H	0.161

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

	x	y	z	Total
	0.059	-0.001	0.000	0.059
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-42.130	0.175	0.000
y	0.175	-42.703	0.000
z	0.000	0.000	-42.254

Traceless
	x	y	z
x	0.349	0.175	0.000
y	0.175	-0.511	0.000
z	0.000	0.000	0.162

Polar
3z²-r²	0.324
x²-y²	0.573
xy	0.175
xz	0.000
yz	0.000

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

	x	y	z
x	11.121	-0.445	0.000
y	-0.445	10.715	0.000
z	0.000	0.000	10.396

<r²> (average value of r²) Å²

<r²>	196.108
(<r²>)^1/2	14.004

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

using model chemistry: HSEh1PBE/6-31+G**

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: HSEh1PBE/6-31+G**

States and conformations

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