CCCBDB calculation results Page

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

Energy calculated at PBEPBE/cc-pVTZ

	hartrees
Energy at 0K	-197.539747
Energy at 298.15K	-197.552431
Nuclear repulsion energy	191.768303

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 PBEPBE/cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3038	3017	29.51
2	A	3033	3012	59.48
3	A	3029	3008	17.43
4	A	3026	3005	53.06
5	A	3022	3001	45.15
6	A	3017	2996	8.16
7	A	2972	2952	21.74
8	A	2962	2942	26.09
9	A	2958	2937	33.58
10	A	2953	2933	32.60
11	A	2938	2918	30.45
12	A	2919	2899	7.19
13	A	1460	1450	6.32
14	A	1455	1445	8.28
15	A	1452	1442	4.13
16	A	1447	1437	12.77
17	A	1443	1433	2.04
18	A	1435	1425	0.17
19	A	1428	1418	0.09
20	A	1366	1356	5.15
21	A	1357	1347	5.52
22	A	1346	1336	6.97
23	A	1328	1319	0.38
24	A	1319	1310	1.50
25	A	1277	1268	1.78
26	A	1251	1243	1.36
27	A	1163	1155	0.52
28	A	1158	1150	0.99
29	A	1135	1127	2.58
30	A	1028	1021	0.37
31	A	996	989	2.92
32	A	952	945	4.11
33	A	936	930	0.23
34	A	898	892	0.61
35	A	894	888	1.12
36	A	776	771	0.28
37	A	745	740	2.66
38	A	442	439	0.23
39	A	399	396	0.19
40	A	353	350	0.00
41	A	255	253	0.01
42	A	243	241	0.00
43	A	217	216	0.02
44	A	204	203	0.03
45	A	94	93	0.00

Unscaled Zero Point Vibrational Energy (zpe) 34056.6 cm^-1
Scaled (by 0.9931) Zero Point Vibrational Energy (zpe) 33821.6 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 PBEPBE/cc-pVTZ

A	B	C
0.24256	0.11119	0.08506

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

Geometric Data calculated at PBEPBE/cc-pVTZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
H1	-2.944	-0.586	0.316
H2	-2.220	-0.042	-1.210
H3	-2.185	1.010	0.219
C4	-2.098	-0.033	-0.116
H5	-0.768	-1.726	0.018
H6	-0.662	-0.632	1.394
C7	-0.763	-0.659	0.294
H8	0.341	-0.004	-1.426
C9	0.481	-0.003	-0.329
H10	-0.196	2.081	-0.150
H11	1.557	1.897	-0.336
H12	0.785	1.505	1.215
C13	0.662	1.451	0.121
H14	2.629	-0.387	-0.485
H15	1.639	-1.860	-0.366
H16	1.917	-0.855	1.073
C17	1.736	-0.823	-0.014

Atom - Atom Distances (Å)

	H1	H2	H3	C4	H5	H6	C7	H8	C9	H10	H11	H12	C13	H14	H15	H16	C17
H1		1.7741	1.7700	1.0991	2.4739	2.5236	2.1814	3.7627	3.5330	3.8576	5.1815	4.3690	4.1458	5.6336	4.8052	4.9270	4.6974
H2	1.7741		1.7746	1.1007	2.5394	3.0904	2.1823	2.5695	2.8404	3.1187	4.3346	4.1597	3.5078	4.9147	4.3480	4.7942	4.2058
H3	1.7700	1.7746		1.0990	3.0878	2.5287	2.1934	3.1798	2.9037	2.2889	3.8856	3.1718	2.8824	5.0621	4.8169	4.5866	4.3346
C4	1.0991	1.1007	1.0990		2.1567	2.1673	1.5295	2.7680	2.5872	2.8438	4.1390	3.5283	3.1423	4.7545	4.1669	4.2671	3.9156
H5	2.4739	2.5394	3.0878	2.1567		1.7612	1.1027	2.5061	2.1566	3.8539	4.3198	3.7802	3.4860	3.6864	2.4417	3.0142	2.6629
H6	2.5236	3.0904	2.5287	2.1673	1.7612		1.1044	3.0578	2.1612	3.1562	3.7830	2.5875	2.7769	3.7980	3.1468	2.6092	2.7875
C7	2.1814	2.1823	2.1934	1.5295	1.1027	1.1044		2.1464	1.5386	2.8333	3.5092	2.8160	2.5521	3.4917	2.7662	2.7985	2.5240
H8	3.7627	2.5695	3.1798	2.7680	2.5061	3.0578	2.1464		1.1056	2.5027	2.5065	3.0740	2.1482	2.5039	2.5008	3.0747	2.1478
C9	3.5330	2.8404	2.9037	2.5872	2.1566	2.1612	1.5386	1.1056		2.1984	2.1835	2.1798	1.5328	2.1883	2.1892	2.1809	1.5325
H10	3.8576	3.1187	2.2889	2.8438	3.8539	3.1562	2.8333	2.5027	2.1984		1.7728	1.7773	1.0986	3.7669	4.3529	3.8190	3.4907
H11	5.1815	4.3346	3.8856	4.1390	4.3198	3.7830	3.5092	2.5065	2.1835	1.7728		1.7758	1.0997	2.5278	3.7577	3.1122	2.7443
H12	4.3690	4.1597	3.1718	3.5283	3.7802	2.5875	2.8160	3.0740	2.1798	1.7773	1.7758		1.1019	3.1422	3.8148	2.6216	2.7986
C13	4.1458	3.5078	2.8824	3.1423	3.4860	2.7769	2.5521	2.1482	1.5328	1.0986	1.0997	1.1019		2.7603	3.4864	2.7928	2.5184
H14	5.6336	4.9147	5.0621	4.7545	3.6864	3.7980	3.4917	2.5039	2.1883	3.7669	2.5278	3.1422	2.7603		1.7782	1.7756	1.0997
H15	4.8052	4.3480	4.8169	4.1669	2.4417	3.1468	2.7662	2.5008	2.1892	4.3529	3.7577	3.8148	3.4864	1.7782		1.7768	1.0998
H16	4.9270	4.7942	4.5866	4.2671	3.0142	2.6092	2.7985	3.0747	2.1809	3.8190	3.1122	2.6216	2.7928	1.7756	1.7768		1.1016
C17	4.6974	4.2058	4.3346	3.9156	2.6629	2.7875	2.5240	2.1478	1.5325	3.4907	2.7443	2.7986	2.5184	1.0997	1.0998	1.1016

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	107.508	H1	C4	H3	107.269
H1	C4	C7	111.116	H2	C4	H3	107.558
H2	C4	C7	111.085	H3	C4	C7	112.083
C4	C7	H5	108.961	C4	C7	H6	109.687
C4	C7	C9	114.973	H5	C7	H6	105.881
H5	C7	C9	108.345	H6	C7	C9	108.599
C7	C9	H8	107.402	C7	C9	C13	112.390
C7	C9	C17	110.544	H8	C9	C13	107.917
H8	C9	C17	107.915	C9	C13	H10	112.273
C9	C13	H11	111.013	C9	C13	H12	110.586
C9	C17	H14	111.421	C9	C17	H15	111.481
C9	C17	H16	110.710	H10	C13	H11	107.501
H10	C13	H12	107.739	H11	C13	H12	107.529
C13	C9	C17	110.487	H14	C17	H15	107.890
H14	C17	H16	107.530	H15	C17	H16	107.630

Electronic energy levels

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

Number	Element	Mulliken
1	H	0.095
2	H	0.088
3	H	0.092
4	C	-0.300
5	H	0.074
6	H	0.069
7	C	-0.123
8	H	0.060
9	C	-0.008
10	H	0.089
11	H	0.087
12	H	0.081
13	C	-0.279
14	H	0.087
15	H	0.086
16	H	0.082
17	C	-0.281

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

	x	y	z	Total
	-0.034	-0.042	-0.077	0.094
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-36.067	0.282	-0.237
y	0.282	-35.817	0.079
z	-0.237	0.079	-35.237

Traceless
	x	y	z
x	-0.540	0.282	-0.237
y	0.282	-0.165	0.079
z	-0.237	0.079	0.705

Polar
3z²-r²	1.411
x²-y²	-0.250
xy	0.282
xz	-0.237
yz	0.079

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

	x	y	z
x	10.731	-0.053	0.015
y	-0.053	9.648	-0.036
z	0.015	-0.036	8.667

<r²> (average value of r²) Å²

<r²>	158.813
(<r²>)^1/2	12.602

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

using model chemistry: PBEPBE/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 C5H12 (Butane, 2-methyl-)

using model chemistry: PBEPBE/cc-pVTZ

States and conformations

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