CCCBDB calculation results Page

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

Energy calculated at B3PW91/6-311G*

	hartrees
Energy at 0K	-197.738237
Energy at 298.15K	-197.751105
Nuclear repulsion energy	192.395426

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 B3PW91/6-311G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3114	2998	38.93
2	A	3106	2991	78.39
3	A	3102	2986	33.35
4	A	3101	2985	79.40
5	A	3097	2982	40.42
6	A	3091	2976	6.08
7	A	3050	2936	23.57
8	A	3034	2921	19.77
9	A	3031	2918	45.17
10	A	3025	2913	37.99
11	A	3015	2902	34.57
12	A	3000	2888	8.52
13	A	1528	1471	6.54
14	A	1520	1463	15.03
15	A	1517	1460	7.89
16	A	1512	1456	12.36
17	A	1507	1451	2.99
18	A	1500	1444	0.20
19	A	1490	1434	0.05
20	A	1428	1374	7.52
21	A	1418	1366	6.08
22	A	1410	1357	9.67
23	A	1389	1338	0.89
24	A	1374	1323	0.88
25	A	1329	1279	1.01
26	A	1303	1255	1.20
27	A	1207	1162	0.69
28	A	1201	1156	1.09
29	A	1175	1132	2.60
30	A	1062	1023	0.21
31	A	1032	994	3.11
32	A	988	951	4.88
33	A	970	934	0.31
34	A	931	897	1.02
35	A	926	891	0.92
36	A	802	772	0.36
37	A	768	740	2.70
38	A	455	438	0.21
39	A	413	398	0.21
40	A	368	354	0.00
41	A	265	255	0.00
42	A	261	251	0.01
43	A	226	217	0.00
44	A	212	204	0.04
45	A	96	93	0.00

Unscaled Zero Point Vibrational Energy (zpe) 35176.1 cm^-1
Scaled (by 0.9627) Zero Point Vibrational Energy (zpe) 33864.0 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 B3PW91/6-311G*

A	B	C
0.24423	0.11198	0.08553

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

Geometric Data calculated at B3PW91/6-311G*

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
H1	-2.930	-0.608	0.294
H2	-2.211	0.006	-1.195
H3	-2.187	0.987	0.273
C4	-2.090	-0.034	-0.107
H5	-0.767	-1.724	-0.023
H6	-0.656	-0.674	1.373
C7	-0.758	-0.669	0.279
H8	0.354	-0.003	-1.424
C9	0.482	-0.002	-0.331
H10	-0.200	2.074	-0.173
H11	1.546	1.896	-0.312
H12	0.742	1.510	1.212
C13	0.647	1.449	0.121
H14	2.627	-0.373	-0.471
H15	1.654	-1.844	-0.358
H16	1.915	-0.843	1.075
C17	1.738	-0.810	-0.006

Atom - Atom Distances (Å)

	H1	H2	H3	C4	H5	H6	C7	H8	C9	H10	H11	H12	C13	H14	H15	H16	C17
H1		1.7642	1.7595	1.0940	2.4543	2.5181	2.1731	3.7557	3.5211	3.8555	5.1650	4.3374	4.1293	5.6145	4.7920	4.9129	4.6818
H2	1.7642		1.7657	1.0954	2.5401	3.0786	2.1774	2.5754	2.8280	3.0606	4.2978	4.0961	3.4613	4.9067	4.3657	4.7850	4.2038
H3	1.7595	1.7657		1.0935	3.0749	2.5130	2.1878	3.2121	2.9098	2.3085	3.8871	3.1207	2.8753	5.0580	4.8129	4.5628	4.3260
C4	1.0940	1.0954	1.0935		2.1480	2.1582	1.5255	2.7764	2.5814	2.8318	4.1218	3.4848	3.1205	4.7431	4.1657	4.2531	3.9068
H5	2.4543	2.5401	3.0749	2.1480		1.7508	1.0975	2.4871	2.1497	3.8438	4.3065	3.7767	3.4767	3.6808	2.4471	3.0292	2.6667
H6	2.5181	3.0786	2.5130	2.1582	1.7508		1.0989	3.0488	2.1563	3.1858	3.7807	2.5977	2.7869	3.7774	3.1142	2.5932	2.7659
C7	2.1731	2.1774	2.1878	1.5255	1.0975	1.0989		2.1405	1.5343	2.8359	3.4987	2.8052	2.5461	3.4797	2.7569	2.7940	2.5158
H8	3.7557	2.5754	3.2121	2.7764	2.4871	3.0488	2.1405		1.1003	2.4875	2.5027	3.0637	2.1400	2.4924	2.4932	3.0638	2.1393
C9	3.5211	2.8280	2.9098	2.5814	2.1497	2.1563	1.5343	1.1003		2.1915	2.1767	2.1760	1.5286	2.1818	2.1830	2.1766	1.5284
H10	3.8555	3.0606	2.3085	2.8318	3.8438	3.1858	2.8359	2.4875	2.1915		1.7613	1.7675	1.0933	3.7517	4.3386	3.8132	3.4792
H11	5.1650	4.2978	3.8871	4.1218	4.3065	3.7807	3.4987	2.5027	2.1767	1.7613		1.7658	1.0945	2.5188	3.7417	3.0923	2.7305
H12	4.3374	4.0961	3.1207	3.4848	3.7767	2.5977	2.8052	3.0637	2.1760	1.7675	1.7658		1.0964	3.1514	3.8131	2.6321	2.8031
C13	4.1293	3.4613	2.8753	3.1205	3.4767	2.7869	2.5461	2.1400	1.5286	1.0933	1.0945	1.0964		2.7556	3.4760	2.7872	2.5118
H14	5.6145	4.9067	5.0580	4.7431	3.6808	3.7774	3.4797	2.4924	2.1818	3.7517	2.5188	3.1514	2.7556		1.7669	1.7659	1.0945
H15	4.7920	4.3657	4.8129	4.1657	2.4471	3.1142	2.7569	2.4932	2.1830	4.3386	3.7417	3.8131	3.4760	1.7669		1.7669	1.0947
H16	4.9129	4.7850	4.5628	4.2531	3.0292	2.5932	2.7940	3.0638	2.1766	3.8132	3.0923	2.6321	2.7872	1.7659	1.7669		1.0962
C17	4.6818	4.2038	4.3260	3.9068	2.6667	2.7659	2.5158	2.1393	1.5284	3.4792	2.7305	2.8031	2.5118	1.0945	1.0947	1.0962

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	107.375	H1	C4	H3	107.092
H1	C4	C7	111.039	H2	C4	H3	107.536
H2	C4	C7	111.299	H3	C4	C7	112.254
C4	C7	H5	108.857	C4	C7	H6	109.575
C4	C7	C9	115.062	H5	C7	H6	105.715
H5	C7	C9	108.394	H6	C7	C9	108.823
C7	C9	H8	107.534	C7	C9	C13	112.459
C7	C9	C17	110.458	H8	C9	C13	107.872
H8	C9	C17	107.828	C9	C13	H10	112.341
C9	C13	H11	111.079	C9	C13	H12	110.908
C9	C17	H14	111.496	C9	C17	H15	111.586
C9	C17	H16	110.983	H10	C13	H11	107.230
H10	C13	H12	107.647	H11	C13	H12	107.408
C13	C9	C17	110.501	H14	C17	H15	107.627
H14	C17	H16	107.432	H15	C17	H16	107.510

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/6-311G* Charges (e)

Number	Element	Mulliken
1	H	0.222
2	H	0.216
3	H	0.223
4	C	-0.657
5	H	0.215
6	H	0.209
7	C	-0.414
8	H	0.207
9	C	-0.252
10	H	0.227
11	H	0.221
12	H	0.213
13	C	-0.643
14	H	0.219
15	H	0.219
16	H	0.214
17	C	-0.638

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

	x	y	z	Total
	-0.031	-0.039	-0.071	0.086
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-35.701	0.289	-0.244
y	0.289	-35.421	0.079
z	-0.244	0.079	-34.859

Traceless
	x	y	z
x	-0.561	0.289	-0.244
y	0.289	-0.141	0.079
z	-0.244	0.079	0.702

Polar
3z²-r²	1.405
x²-y²	-0.280
xy	0.289
xz	-0.244
yz	0.079

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>	157.731
(<r²>)^1/2	12.559

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

using model chemistry: B3PW91/6-311G*

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: B3PW91/6-311G*

States and conformations

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