CCCBDB calculation results Page

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

Energy calculated at B3PW91/6-31G*

	hartrees
Energy at 0K	-197.701314
Energy at 298.15K	-197.693143
Nuclear repulsion energy

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 B3PW91/6-31G*

Rotational Constants (cm^-1) from geometry optimized at B3PW91/6-31G*

A	B	C
0.24342	0.11157	0.08529

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

Geometric Data calculated at B3PW91/6-31G*

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
H1	-2.936	-0.597	0.305
H2	-2.214	-0.018	-1.203
H3	-2.185	0.999	0.245
C4	-2.094	-0.033	-0.112
H5	-0.770	-1.724	-0.003
H6	-0.662	-0.652	1.383
C7	-0.761	-0.664	0.287
H8	0.348	-0.003	-1.424
C9	0.481	-0.003	-0.330
H10	-0.196	2.077	-0.163
H11	1.554	1.894	-0.324
H12	0.764	1.508	1.213
C13	0.656	1.450	0.121
H14	2.627	-0.380	-0.477
H15	1.645	-1.851	-0.364
H16	1.915	-0.852	1.073
C17	1.737	-0.817	-0.010

Atom - Atom Distances (Å)

	H1	H2	H3	C4	H5	H6	C7	H8	C9	H10	H11	H12	C13	H14	H15	H16	C17
H1		1.7692	1.7650	1.0960	2.4606	2.5172	2.1757	3.7586	3.5258	3.8570	5.1729	4.3524	4.1379	5.6218	4.7966	4.9176	4.6883
H2	1.7692		1.7698	1.0973	2.5365	3.0818	2.1788	2.5719	2.8329	3.0890	4.3158	4.1270	3.4847	4.9086	4.3543	4.7878	4.2038
H3	1.7650	1.7698		1.0956	3.0785	2.5179	2.1893	3.1947	2.9052	2.2987	3.8863	3.1449	2.8786	5.0575	4.8130	4.5734	4.3292
C4	1.0960	1.0973	1.0956		2.1505	2.1611	1.5277	2.7724	2.5844	2.8382	4.1309	3.5067	3.1326	4.7479	4.1657	4.2598	3.9116
H5	2.4606	2.5365	3.0785	2.1505		1.7558	1.0993	2.4961	2.1531	3.8475	4.3121	3.7787	3.4817	3.6841	2.4457	3.0216	2.6660
H6	2.5172	3.0818	2.5179	2.1611	1.7558		1.1005	3.0527	2.1591	3.1710	3.7821	2.5936	2.7829	3.7882	3.1324	2.6027	2.7783
C7	2.1757	2.1788	2.1893	1.5277	1.0993	1.1005		2.1434	1.5366	2.8345	3.5036	2.8107	2.5500	3.4850	2.7614	2.7955	2.5202
H8	3.7586	2.5719	3.1947	2.7724	2.4961	3.0527	2.1434		1.1017	2.4924	2.5024	3.0671	2.1431	2.4962	2.4943	3.0675	2.1426
C9	3.5258	2.8329	2.9052	2.5844	2.1531	2.1591	1.5366	1.1017		2.1934	2.1789	2.1776	1.5309	2.1840	2.1851	2.1786	1.5309
H10	3.8570	3.0890	2.2987	2.8382	3.8475	3.1710	2.8345	2.4924	2.1934		1.7670	1.7718	1.0954	3.7559	4.3431	3.8159	3.4838
H11	5.1729	4.3158	3.8863	4.1309	4.3121	3.7821	3.5036	2.5024	2.1789	1.7670		1.7704	1.0966	2.5192	3.7464	3.1015	2.7355
H12	4.3524	4.1270	3.1449	3.5067	3.7787	2.5936	2.8107	3.0671	2.1776	1.7718	1.7704		1.0983	3.1452	3.8139	2.6288	2.8013
C13	4.1379	3.4847	2.8786	3.1326	3.4817	2.7829	2.5500	2.1431	1.5309	1.0954	1.0966	1.0983		2.7557	3.4802	2.7907	2.5152
H14	5.6218	4.9086	5.0575	4.7479	3.6841	3.7882	3.4850	2.4962	2.1840	3.7559	2.5192	3.1452	2.7557		1.7721	1.7703	1.0965
H15	4.7966	4.3543	4.8130	4.1657	2.4457	3.1324	2.7614	2.4943	2.1851	4.3431	3.7464	3.8139	3.4802	1.7721		1.7713	1.0967
H16	4.9176	4.7878	4.5734	4.2598	3.0216	2.6027	2.7955	3.0675	2.1786	3.8159	3.1015	2.6288	2.7907	1.7703	1.7713		1.0981
C17	4.6883	4.2038	4.3292	3.9116	2.6660	2.7783	2.5202	2.1426	1.5309	3.4838	2.7355	2.8013	2.5152	1.0965	1.0967	1.0981

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	107.531	H1	C4	H3	107.282
H1	C4	C7	110.968	H2	C4	H3	107.615
H2	C4	C7	111.139	H3	C4	C7	112.090
C4	C7	H5	108.802	C4	C7	H6	109.549
C4	C7	C9	114.997	H5	C7	H6	105.906
H5	C7	C9	108.403	H6	C7	C9	108.793
C7	C9	H8	107.521	C7	C9	C13	112.464
C7	C9	C17	110.490	H8	C9	C13	107.875
H8	C9	C17	107.839	C9	C13	H10	112.201
C9	C13	H11	110.971	C9	C13	H12	110.762
C9	C17	H14	111.381	C9	C17	H15	111.459
C9	C17	H16	110.854	H10	C13	H11	107.437
H10	C13	H12	107.738	H11	C13	H12	107.531
C13	C9	C17	110.465	H14	C17	H15	107.804
H14	C17	H16	107.543	H15	C17	H16	107.617

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/6-31G* Charges (e)

Number	Element	Mulliken	CHELPG	AIM	ESP
1					0.086
2					0.071
3					0.083
4					-0.317
5					0.015
6					0.019
7					0.003
8					-0.018
9					0.357
10					0.096
11					0.102
12					0.109
13					-0.435
14					0.140
15					0.117
16					0.126
17					-0.551

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

	x	y	z	Total
	-0.026	-0.027	-0.049	0.061
CHELPG
AIM
ESP	-0.028	-0.001	-0.030	0.041

Electric Quadrupole moment
Quadrupole components in D Å

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>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: B3PW91/6-31G*

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: B3PW91/6-31G*

States and conformations

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