CCCBDB calculation results Page

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

Energy calculated at PBEPBEultrafine/6-31G*

	hartrees
Energy at 0K	-197.467389
Energy at 298.15K	-197.480119
Nuclear repulsion energy	191.171968

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 PBEPBEultrafine/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3062	3011	31.56
2	A	3056	3006	57.24
3	A	3051	3001	20.56
4	A	3051	3000	53.25
5	A	3045	2995	48.61
6	A	3040	2990	6.96
7	A	2991	2942	24.94
8	A	2980	2931	23.52
9	A	2975	2926	29.91
10	A	2970	2921	32.41
11	A	2953	2904	33.75
12	A	2936	2887	11.08
13	A	1496	1472	3.48
14	A	1490	1466	9.14
15	A	1487	1462	3.70
16	A	1482	1458	12.05
17	A	1477	1453	1.50
18	A	1469	1445	0.18
19	A	1460	1436	0.10
20	A	1396	1373	4.19
21	A	1389	1366	4.11
22	A	1377	1354	5.86
23	A	1354	1331	0.34
24	A	1338	1316	2.26
25	A	1295	1273	3.57
26	A	1270	1249	1.93
27	A	1179	1159	0.59
28	A	1173	1154	1.19
29	A	1149	1130	2.90
30	A	1041	1024	0.10
31	A	1009	993	3.38
32	A	963	947	5.40
33	A	948	932	0.31
34	A	908	893	0.84
35	A	907	892	1.24
36	A	786	773	0.43
37	A	754	742	2.96
38	A	445	438	0.31
39	A	404	398	0.28
40	A	356	350	0.00
41	A	263	259	0.00
42	A	258	254	0.02
43	A	224	220	0.02
44	A	215	212	0.04
45	A	96	94	0.00

Unscaled Zero Point Vibrational Energy (zpe) 34483.1 cm^-1
Scaled (by 0.9835) Zero Point Vibrational Energy (zpe) 33914.1 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 PBEPBEultrafine/6-31G*

A	B	C
0.24116	0.11066	0.08459

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

Geometric Data calculated at PBEPBEultrafine/6-31G*

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
H1	-2.951	-0.598	0.311
H2	-2.224	-0.022	-1.210
H3	-2.188	1.007	0.244
C4	-2.101	-0.034	-0.112
H5	-0.771	-1.737	-0.006
H6	-0.661	-0.658	1.391
C7	-0.763	-0.669	0.287
H8	0.349	-0.004	-1.434
C9	0.484	-0.003	-0.332
H10	-0.209	2.083	-0.159
H11	1.554	1.909	-0.330
H12	0.768	1.513	1.221
C13	0.654	1.456	0.122
H14	2.642	-0.377	-0.480
H15	1.655	-1.860	-0.364
H16	1.924	-0.851	1.081
C17	1.746	-0.818	-0.010

Atom - Atom Distances (Å)

	H1	H2	H3	C4	H5	H6	C7	H8	C9	H10	H11	H12	C13	H14	H15	H16	C17
H1		1.7817	1.7778	1.1036	2.4798	2.5321	2.1884	3.7797	3.5442	3.8635	5.1954	4.3719	4.1533	5.6528	4.8230	4.9417	4.7125
H2	1.7817		1.7818	1.1052	2.5505	3.1009	2.1897	2.5830	2.8468	3.0981	4.3337	4.1497	3.4991	4.9336	4.3754	4.8112	4.2233
H3	1.7778	1.7818		1.1035	3.0982	2.5334	2.1998	3.2055	2.9136	2.2889	3.8926	3.1546	2.8804	5.0766	4.8333	4.5895	4.3441
C4	1.1036	1.1052	1.1035		2.1636	2.1733	1.5337	2.7845	2.5946	2.8403	4.1460	3.5221	3.1416	4.7702	4.1844	4.2775	3.9276
H5	2.4798	2.5505	3.0982	2.1636		1.7686	1.1075	2.5095	2.1650	3.8643	4.3363	3.7990	3.4989	3.7043	2.4552	3.0380	2.6789
H6	2.5321	3.1009	2.5334	2.1733	1.7686		1.1089	3.0709	2.1700	3.1814	3.8027	2.6047	2.7949	3.8069	3.1452	2.6110	2.7896
C7	2.1884	2.1897	2.1998	1.5337	1.1075	1.1089		2.1546	1.5434	2.8427	3.5212	2.8245	2.5599	3.5032	2.7736	2.8085	2.5311
H8	3.7797	2.5830	3.2055	2.7845	2.5095	3.0709	2.1546		1.1103	2.5086	2.5160	3.0858	2.1551	2.5115	2.5093	3.0864	2.1547
C9	3.5442	2.8468	2.9136	2.5946	2.1650	2.1700	1.5434	1.1103		2.2047	2.1911	2.1880	1.5372	2.1958	2.1964	2.1891	1.5369
H10	3.8635	3.0981	2.2889	2.8403	3.8643	3.1814	2.8427	2.5086	2.2047		1.7803	1.7844	1.1032	3.7796	4.3668	3.8338	3.5017
H11	5.1954	4.3337	3.8926	4.1460	4.3363	3.8027	3.5212	2.5160	2.1911	1.7803		1.7830	1.1043	2.5359	3.7708	3.1217	2.7525
H12	4.3719	4.1497	3.1546	3.5221	3.7990	2.6047	2.8245	3.0858	2.1880	1.7844	1.7830		1.1063	3.1581	3.8308	2.6346	2.8110
C13	4.1533	3.4991	2.8804	3.1416	3.4989	2.7949	2.5599	2.1551	1.5372	1.1032	1.1043	1.1063		2.7702	3.4981	2.8029	2.5262
H14	5.6528	4.9336	5.0766	4.7702	3.7043	3.8069	3.5032	2.5115	2.1958	3.7796	2.5359	3.1581	2.7702		1.7856	1.7827	1.1043
H15	4.8230	4.3754	4.8333	4.1844	2.4552	3.1452	2.7736	2.5093	2.1964	4.3668	3.7708	3.8308	3.4981	1.7856		1.7837	1.1045
H16	4.9417	4.8112	4.5895	4.2775	3.0380	2.6110	2.8085	3.0864	2.1891	3.8338	3.1217	2.6346	2.8029	1.7827	1.7837		1.1060
C17	4.7125	4.2233	4.3441	3.9276	2.6789	2.7896	2.5311	2.1547	1.5369	3.5017	2.7525	2.8110	2.5262	1.1043	1.1045	1.1060

picture of Butane, 2-methyl- state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C4	H2	107.539	H1	C4	H3	107.309
H1	C4	C7	111.101	H2	C4	H3	107.546
H2	C4	C7	111.108	H3	C4	C7	112.019
C4	C7	H5	108.938	C4	C7	H6	109.603
C4	C7	C9	114.953	H5	C7	H6	105.872
H5	C7	C9	108.390	H6	C7	C9	108.692
C7	C9	H8	107.444	C7	C9	C13	112.397
C7	C9	C17	110.514	H8	C9	C13	107.893
H8	C9	C17	107.882	C9	C13	H10	112.185
C9	C13	H11	111.035	C9	C13	H12	110.672
C9	C17	H14	111.427	C9	C17	H15	111.463
C9	C17	H16	110.789	H10	C13	H11	107.506
H10	C13	H12	107.721	H11	C13	H12	107.523
C13	C9	C17	110.523	H14	C17	H15	107.876
H14	C17	H16	107.518	H15	C17	H16	107.584

Electronic energy levels

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

Number	Element	Mulliken
1	H	0.156
2	H	0.154
3	H	0.159
4	C	-0.489
5	H	0.142
6	H	0.140
7	C	-0.268
8	H	0.135
9	C	-0.085
10	H	0.157
11	H	0.153
12	H	0.150
13	C	-0.481
14	H	0.152
15	H	0.152
16	H	0.151
17	C	-0.480

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

	x	y	z	Total
	-0.028	-0.024	-0.048	0.060
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-35.090	0.215	-0.166
y	0.215	-34.909	0.051
z	-0.166	0.051	-34.484

Traceless
	x	y	z
x	-0.394	0.215	-0.166
y	0.215	-0.122	0.051
z	-0.166	0.051	0.516

Polar
3z²-r²	1.032
x²-y²	-0.181
xy	0.215
xz	-0.166
yz	0.051

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

	x	y	z
x	9.131	0.030	-0.026
y	0.030	8.219	-0.011
z	-0.026	-0.011	7.512

<r²> (average value of r²) Å²

<r²>	159.013
(<r²>)^1/2	12.610

All results from a given calculation for C₅H₁₂ (Butane, 2-methyl-)

using model chemistry: PBEPBEultrafine/6-31G*

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 C5H12 (Butane, 2-methyl-)

using model chemistry: PBEPBEultrafine/6-31G*

States and conformations

All results from a given calculation for C₅H₁₂ (Butane, 2-methyl-)