CCCBDB calculation results Page

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

Energy calculated at HF/aug-cc-pVTZ

	hartrees
Energy at 0K	-235.448948
Energy at 298.15K	-235.464550
Nuclear repulsion energy	266.511157

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/aug-cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3224	2935	91.84
2	A'	3211	2923	174.79
3	A'	3208	2920	3.37
4	A'	3199	2912	2.74
5	A'	3165	2881	7.48
6	A'	3157	2874	38.48
7	A'	3145	2863	44.05
8	A'	3137	2856	25.28
9	A'	1637	1491	10.79
10	A'	1628	1482	6.54
11	A'	1626	1480	4.12
12	A'	1609	1464	0.01
13	A'	1601	1458	0.22
14	A'	1555	1416	4.21
15	A'	1538	1401	3.04
16	A'	1525	1389	5.62
17	A'	1496	1362	0.01
18	A'	1385	1261	3.52
19	A'	1341	1221	6.66
20	A'	1184	1078	1.44
21	A'	1094	996	0.42
22	A'	1089	991	2.44
23	A'	1000	911	0.31
24	A'	933	849	0.09
25	A'	748	681	0.11
26	A'	516	470	0.10
27	A'	435	396	0.05
28	A'	379	345	0.01
29	A'	292	266	0.03
30	A'	270	246	0.03
31	A"	3229	2939	45.07
32	A"	3213	2925	73.67
33	A"	3204	2917	30.48
34	A"	3198	2911	0.52
35	A"	3163	2879	16.56
36	A"	3148	2866	45.98
37	A"	1631	1485	0.14
38	A"	1619	1474	9.35
39	A"	1605	1461	0.18
40	A"	1600	1457	0.14
41	A"	1526	1389	7.09
42	A"	1444	1314	0.76
43	A"	1353	1231	2.09
44	A"	1197	1090	0.04
45	A"	1080	983	0.44
46	A"	1036	943	0.01
47	A"	1001	911	0.00
48	A"	841	766	1.49
49	A"	447	407	0.03
50	A"	356	324	0.00
51	A"	307	280	0.00
52	A"	267	243	0.01
53	A"	216	196	0.00
54	A"	87	79	0.00

Unscaled Zero Point Vibrational Energy (zpe) 43544.6 cm^-1
Scaled (by 0.9104) Zero Point Vibrational Energy (zpe) 39643.0 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/aug-cc-pVTZ

A	B	C
0.14378	0.08315	0.08282

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

Geometric Data calculated at HF/aug-cc-pVTZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.915	-1.059	0.000
C2	1.166	0.272	0.000
C3	-0.376	0.214	0.000
C4	-0.900	1.657	0.000
C5	-0.900	-0.500	1.252
C6	-0.900	-0.500	-1.252
H7	-1.985	1.677	0.000
H8	2.984	-0.880	0.000
H9	-0.524	-0.032	2.156
H10	-0.524	-0.032	-2.156
H11	-0.612	-1.544	1.273
H12	-0.612	-1.544	-1.273
H13	-1.984	-0.462	1.288
H14	-1.984	-0.462	-1.288
H15	1.688	-1.655	0.876
H16	1.688	-1.655	-0.876
H17	1.482	0.845	0.868
H18	1.482	0.845	-0.868
H19	-0.559	2.197	0.876
H20	-0.559	2.197	-0.876

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		1.5278	2.6217	3.9118	3.1317	3.1317	4.7643	1.0842	3.4137	3.4137	2.8707	2.8707	4.1493	4.1493	1.0831	1.0831	2.1367	2.1367	4.1825	4.1825
C2	1.5278		1.5429	2.4869	2.5361	2.5361	3.4496	2.1530	2.7561	2.7561	2.8419	2.8419	3.4807	3.4807	2.1801	2.1801	1.0866	1.0866	2.7291	2.7291
C3	2.6217	1.5429		1.5343	1.5339	1.5339	2.1743	3.5344	2.1751	2.1751	2.1833	2.1833	2.1679	2.1679	2.9196	2.9196	2.1452	2.1452	2.1755	2.1755
C4	3.9118	2.4869	1.5343		2.4937	2.4937	1.0846	4.6395	2.7643	2.7643	3.4561	3.4561	2.7056	2.7056	4.2933	4.2933	2.6619	2.6619	1.0849	1.0849
C5	3.1317	2.5361	1.5339	2.4937		2.5041	2.7359	4.0992	1.0852	3.4606	1.0830	2.7471	1.0847	2.7615	2.8594	3.5444	2.7622	3.4606	2.7446	3.4528
C6	3.1317	2.5361	1.5339	2.4937	2.5041		2.7359	4.0992	3.4606	1.0852	2.7471	1.0830	2.7615	1.0847	3.5444	2.8594	3.4606	2.7622	3.4528	2.7446
H7	4.7643	3.4496	2.1743	1.0846	2.7359	2.7359		5.5887	3.1152	3.1152	3.7257	3.7257	2.4970	2.4970	5.0361	5.0361	3.6691	3.6691	1.7525	1.7525
H8	1.0842	2.1530	3.5344	4.6395	4.0992	4.0992	5.5887		4.2044	4.2044	3.8723	3.8723	5.1494	5.1494	1.7456	1.7456	2.4466	2.4466	4.7741	4.7741
H9	3.4137	2.7561	2.1751	2.7643	1.0852	3.4606	3.1152	4.2044		4.3120	1.7531	3.7482	1.7520	3.7650	3.0277	4.0891	2.5399	3.7329	2.5707	3.7638
H10	3.4137	2.7561	2.1751	2.7643	3.4606	1.0852	3.1152	4.2044	4.3120		3.7482	1.7531	3.7650	1.7520	4.0891	3.0277	3.7329	2.5399	3.7638	2.5707
H11	2.8707	2.8419	2.1833	3.4561	1.0830	2.7471	3.7257	3.8723	1.7531	3.7482		2.5453	1.7471	3.0996	2.3370	3.1497	3.2019	3.8300	3.7623	4.3146
H12	2.8707	2.8419	2.1833	3.4561	2.7471	1.0830	3.7257	3.8723	3.7482	1.7531	2.5453		3.0996	1.7471	3.1497	2.3370	3.8300	3.2019	4.3146	3.7623
H13	4.1493	3.4807	2.1679	2.7056	1.0847	2.7615	2.4970	5.1494	1.7520	3.7650	1.7471	3.0996		2.5754	3.8829	4.4260	3.7273	4.2851	3.0448	3.7128
H14	4.1493	3.4807	2.1679	2.7056	2.7615	1.0847	2.4970	5.1494	3.7650	1.7520	3.0996	1.7471	2.5754		4.4260	3.8829	4.2851	3.7273	3.7128	3.0448
H15	1.0831	2.1801	2.9196	4.2933	2.8594	3.5444	5.0361	1.7456	3.0277	4.0891	2.3370	3.1497	3.8829	4.4260		1.7518	2.5079	3.0545	4.4595	4.7914
H16	1.0831	2.1801	2.9196	4.2933	3.5444	2.8594	5.0361	1.7456	4.0891	3.0277	3.1497	2.3370	4.4260	3.8829	1.7518		3.0545	2.5079	4.7914	4.4595
H17	2.1367	1.0866	2.1452	2.6619	2.7622	3.4606	3.6691	2.4466	2.5399	3.7329	3.2019	3.8300	3.7273	4.2851	2.5079	3.0545		1.7355	2.4481	3.0058
H18	2.1367	1.0866	2.1452	2.6619	3.4606	2.7622	3.6691	2.4466	3.7329	2.5399	3.8300	3.2019	4.2851	3.7273	3.0545	2.5079	1.7355		3.0058	2.4481
H19	4.1825	2.7291	2.1755	1.0849	2.7446	3.4528	1.7525	4.7741	2.5707	3.7638	3.7623	4.3146	3.0448	3.7128	4.4595	4.7914	2.4481	3.0058		1.7527
H20	4.1825	2.7291	2.1755	1.0849	3.4528	2.7446	1.7525	4.7741	3.7638	2.5707	4.3146	3.7623	3.7128	3.0448	4.7914	4.4595	3.0058	2.4481	1.7527

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	117.244	C1	C2	H17	108.450
C1	C2	H18	108.450	C2	C1	H8	109.865
C2	C1	H15	112.104	C2	C1	H16	112.104
C2	C3	C4	107.832	C2	C3	C5	111.026
C2	C3	C6	111.026	C3	C2	H17	108.079
C3	C2	H18	108.079	C3	C4	H7	111.077
C3	C4	H19	111.157	C3	C4	H20	111.157
C3	C5	H9	111.139	C3	C5	H11	111.929
C3	C5	H13	110.592	C3	C6	H10	111.139
C3	C6	H12	111.929	C3	C6	H14	110.592
C4	C3	C5	108.730	C4	C3	C6	108.730
C5	C3	C6	109.428	H7	C4	H19	107.761
H7	C4	H20	107.761	H8	C1	H15	107.301
H8	C1	H16	107.301	H9	C5	H11	107.908
H9	C5	H13	107.684	H10	C6	H12	107.908
H10	C6	H14	107.684	H11	C5	H13	107.405
H12	C6	H14	107.405	H15	C1	H16	107.934
H17	C2	H18	105.987	H19	C4	H20	107.765

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/aug-cc-pVTZ Charges (e)

Number	Element	Mulliken
1	C	-1.055
2	C	-0.640
3	C	1.939
4	C	-1.369
5	C	-1.290
6	C	-1.290
7	H	0.236
8	H	0.256
9	H	0.248
10	H	0.248
11	H	0.290
12	H	0.290
13	H	0.249
14	H	0.249
15	H	0.264
16	H	0.264
17	H	0.300
18	H	0.300
19	H	0.256
20	H	0.256

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

	x	y	z	Total
	0.052	0.010	0.000	0.053
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-42.284	0.282	0.000
y	0.282	-42.775	0.000
z	0.000	0.000	-42.243

Traceless
	x	y	z
x	0.225	0.282	0.000
y	0.282	-0.511	0.000
z	0.000	0.000	0.286

Polar
3z²-r²	0.573
x²-y²	0.491
xy	0.282
xz	0.000
yz	0.000

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

	x	y	z
x	10.938	-0.443	0.000
y	-0.443	10.567	0.000
z	0.000	0.000	10.237

<r²> (average value of r²) Å²

<r²>	196.334
(<r²>)^1/2	14.012

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

using model chemistry: HF/aug-cc-pVTZ

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/aug-cc-pVTZ

States and conformations

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