CCCBDB calculation results Page

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

Energy calculated at B3LYP/6-311G*

	hartrees
Energy at 0K	-197.813092
Energy at 298.15K	-197.825962
Nuclear repulsion energy	191.846842

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 B3LYP/6-311G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3098	2994	45.73
2	A	3090	2986	86.35
3	A	3086	2982	49.66
4	A	3084	2980	90.18
5	A	3081	2977	29.55
6	A	3074	2971	5.69
7	A	3034	2932	25.02
8	A	3027	2925	18.13
9	A	3024	2922	51.13
10	A	3018	2916	33.52
11	A	3005	2904	33.34
12	A	2988	2887	9.21
13	A	1534	1482	6.99
14	A	1527	1475	13.23
15	A	1523	1471	4.53
16	A	1519	1468	12.89
17	A	1514	1463	2.37
18	A	1507	1456	0.12
19	A	1498	1448	0.09
20	A	1436	1388	5.71
21	A	1426	1378	6.06
22	A	1416	1369	6.89
23	A	1392	1346	0.34
24	A	1380	1333	1.84
25	A	1337	1292	1.75
26	A	1308	1264	1.30
27	A	1210	1169	0.19
28	A	1200	1159	1.76
29	A	1173	1134	2.48
30	A	1048	1013	0.30
31	A	1031	996	2.44
32	A	993	959	3.94
33	A	970	938	0.10
34	A	937	905	0.90
35	A	917	886	0.55
36	A	802	775	0.64
37	A	766	740	1.82
38	A	458	442	0.17
39	A	416	402	0.15
40	A	370	358	0.01
41	A	265	256	0.00
42	A	259	250	0.00
43	A	225	218	0.00
44	A	213	206	0.04
45	A	95	92	0.00

Unscaled Zero Point Vibrational Energy (zpe) 35133.2 cm^-1
Scaled (by 0.9663) Zero Point Vibrational Energy (zpe) 33949.2 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 B3LYP/6-311G*

A	B	C
0.24262	0.11102	0.08485

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

Geometric Data calculated at B3LYP/6-311G*

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
H1	-2.940	-0.599	0.299
H2	-2.220	-0.014	-1.201
H3	-2.198	0.995	0.247
C4	-2.100	-0.033	-0.113
H5	-0.773	-1.722	0.000
H6	-0.666	-0.653	1.382
C7	-0.764	-0.664	0.288
H8	0.350	-0.003	-1.421
C9	0.483	-0.003	-0.329
H10	-0.187	2.083	-0.165
H11	1.557	1.895	-0.321
H12	0.765	1.516	1.211
C13	0.660	1.453	0.121
H14	2.629	-0.387	-0.478
H15	1.649	-1.852	-0.364
H16	1.923	-0.857	1.069
C17	1.740	-0.821	-0.010

Atom - Atom Distances (Å)

	H1	H2	H3	C4	H5	H6	C7	H8	C9	H10	H11	H12	C13	H14	H15	H16	C17
H1		1.7637	1.7594	1.0937	2.4585	2.5191	2.1772	3.7606	3.5306	3.8717	5.1803	4.3631	4.1477	5.6274	4.8034	4.9302	4.6960
H2	1.7637		1.7650	1.0950	2.5404	3.0813	2.1819	2.5800	2.8397	3.0989	4.3232	4.1315	3.4920	4.9171	4.3649	4.7988	4.2136
H3	1.7594	1.7650		1.0930	3.0775	2.5196	2.1928	3.2049	2.9173	2.3233	3.9030	3.1591	2.8965	5.0731	4.8249	4.5917	4.3442
C4	1.0937	1.0950	1.0930		2.1511	2.1622	1.5312	2.7782	2.5920	2.8528	4.1399	3.5158	3.1431	4.7568	4.1753	4.2732	3.9220
H5	2.4585	2.5404	3.0775	2.1511		1.7504	1.0968	2.4976	2.1546	3.8531	4.3153	3.7838	3.4859	3.6862	2.4534	3.0264	2.6704
H6	2.5191	3.0813	2.5196	2.1622	1.7504		1.0983	3.0519	2.1615	3.1793	3.7867	2.6045	2.7900	3.7939	3.1385	2.6158	2.7856
C7	2.1772	2.1819	2.1928	1.5312	1.0968	1.0983		2.1447	1.5401	2.8427	3.5083	2.8178	2.5566	3.4896	2.7680	2.8045	2.5269
H8	3.7606	2.5800	3.2049	2.7782	2.4976	3.0519	2.1447		1.0996	2.4930	2.5043	3.0667	2.1438	2.4958	2.4948	3.0666	2.1426
C9	3.5306	2.8397	2.9173	2.5920	2.1546	2.1615	1.5401	1.0996		2.1960	2.1813	2.1811	1.5344	2.1861	2.1873	2.1821	1.5342
H10	3.8717	3.0989	2.3233	2.8528	3.8531	3.1793	2.8427	2.4930	2.1960		1.7608	1.7666	1.0928	3.7587	4.3467	3.8232	3.4882
H11	5.1803	4.3232	3.9030	4.1399	4.3153	3.7867	3.5083	2.5043	2.1813	1.7608		1.7652	1.0941	2.5270	3.7492	3.1055	2.7402
H12	4.3631	4.1315	3.1591	3.5158	3.7838	2.6045	2.8178	3.0667	2.1811	1.7666	1.7652		1.0960	3.1542	3.8217	2.6441	2.8110
C13	4.1477	3.4920	2.8965	3.1431	3.4859	2.7900	2.5566	2.1438	1.5344	1.0928	1.0941	1.0960		2.7619	3.4847	2.7989	2.5215
H14	5.6274	4.9171	5.0731	4.7568	3.6862	3.7939	3.4896	2.4958	2.1861	3.7587	2.5270	3.1542	2.7619		1.7662	1.7653	1.0941
H15	4.8034	4.3649	4.8249	4.1753	2.4534	3.1385	2.7680	2.4948	2.1873	4.3467	3.7492	3.8217	3.4847	1.7662		1.7662	1.0942
H16	4.9302	4.7988	4.5917	4.2732	3.0264	2.6158	2.8045	3.0666	2.1821	3.8232	3.1055	2.6441	2.7989	1.7653	1.7662		1.0957
C17	4.6960	4.2136	4.3442	3.9220	2.6704	2.7856	2.5269	2.1426	1.5342	3.4882	2.7402	2.8110	2.5215	1.0941	1.0942	1.0957

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	107.383	H1	C4	H3	107.143
H1	C4	C7	110.987	H2	C4	H3	107.535
H2	C4	C7	111.273	H3	C4	C7	112.278
C4	C7	H5	108.744	C4	C7	H6	109.522
C4	C7	C9	115.110	H5	C7	H6	105.765
H5	C7	C9	108.419	H6	C7	C9	108.867
C7	C9	H8	107.503	C7	C9	C13	112.511
C7	C9	C17	110.559	H8	C9	C13	107.814
H8	C9	C17	107.740	C9	C13	H10	112.325
C9	C13	H11	111.059	C9	C13	H12	110.930
C9	C17	H14	111.458	C9	C17	H15	111.550
C9	C17	H16	111.041	H10	C13	H11	107.257
H10	C13	H12	107.629	H11	C13	H12	107.413
C13	C9	C17	110.513	H14	C17	H15	107.626
H14	C17	H16	107.440	H15	C17	H16	107.520

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/6-311G* Charges (e)

Number	Element	Mulliken	ESP
1	H	0.208	0.077
2	H	0.201	0.058
3	H	0.207	0.072
4	C	-0.618	-0.296
5	H	0.199	-0.005
6	H	0.193	-0.004
7	C	-0.382	0.049
8	H	0.189	-0.049
9	C	-0.206	0.442
10	H	0.211	0.087
11	H	0.205	0.093
12	H	0.198	0.100
13	C	-0.608	-0.430
14	H	0.204	0.136
15	H	0.204	0.110
16	H	0.199	0.118
17	C	-0.604	-0.557

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

	x	y	z	Total
	-0.033	-0.041	-0.075	0.091
CHELPG
AIM
ESP	-0.034	-0.014	-0.050	0.062

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-36.239	0.292	-0.251
y	0.292	-35.922	0.082
z	-0.251	0.082	-35.327

Traceless
	x	y	z
x	-0.614	0.292	-0.251
y	0.292	-0.139	0.082
z	-0.251	0.082	0.754

Polar
3z²-r²	1.507
x²-y²	-0.317
xy	0.292
xz	-0.251
yz	0.082

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

	x	y	z
x	9.582	-0.018	-0.009
y	-0.018	8.699	-0.024
z	-0.009	-0.024	7.953

<r²> (average value of r²) Å²

<r²>	159.058
(<r²>)^1/2	12.612

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

using model chemistry: B3LYP/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: B3LYP/6-311G*

States and conformations

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