CCCBDB calculation results Page

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

Energy calculated at B3LYP/CEP-121G

	hartrees
Energy at 0K	-35.445158
Energy at 298.15K	-35.457965
Nuclear repulsion energy	110.722400

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/CEP-121G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3074	2995	57.30
2	A	3066	2987	119.80
3	A	3061	2983	178.82
4	A	3059	2981	25.28
5	A	3056	2978	17.08
6	A	3048	2971	6.40
7	A	3007	2930	26.30
8	A	2980	2904	12.91
9	A	2975	2899	62.95
10	A	2969	2893	59.25
11	A	2962	2887	45.99
12	A	2951	2875	11.29
13	A	1534	1495	4.59
14	A	1530	1491	15.96
15	A	1524	1485	3.29
16	A	1521	1482	14.31
17	A	1518	1479	1.89
18	A	1512	1473	0.22
19	A	1505	1467	0.32
20	A	1435	1398	5.68
21	A	1428	1392	10.18
22	A	1416	1380	7.83
23	A	1381	1346	0.63
24	A	1369	1335	3.16
25	A	1330	1296	2.52
26	A	1296	1263	1.01
27	A	1209	1178	0.32
28	A	1199	1168	2.22
29	A	1170	1141	3.38
30	A	1046	1020	0.51
31	A	1030	1004	3.73
32	A	990	965	5.37
33	A	969	944	0.06
34	A	934	911	1.18
35	A	911	888	0.65
36	A	799	779	1.20
37	A	759	740	1.89
38	A	451	439	0.23
39	A	409	399	0.21
40	A	360	351	0.00
41	A	257	251	0.02
42	A	244	238	0.02
43	A	213	207	0.02
44	A	200	195	0.03
45	A	87	85	0.00

Unscaled Zero Point Vibrational Energy (zpe) 34871.1 cm^-1
Scaled (by 0.9745) Zero Point Vibrational Energy (zpe) 33981.9 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/CEP-121G

A	B	C
0.23736	0.10852	0.08298

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

Geometric Data calculated at B3LYP/CEP-121G

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
H1	-2.965	-0.616	0.307
H2	-2.239	-0.048	-1.210
H3	-2.220	0.989	0.231
C4	-2.125	-0.048	-0.116
H5	-0.771	-1.743	0.021
H6	-0.669	-0.645	1.398
C7	-0.768	-0.677	0.300
H8	0.345	-0.007	-1.434
C9	0.487	-0.005	-0.339
H10	-0.192	2.096	-0.163
H11	1.563	1.914	-0.333
H12	0.778	1.526	1.213
C13	0.665	1.470	0.119
H14	2.653	-0.387	-0.496
H15	1.672	-1.865	-0.376
H16	1.949	-0.861	1.065
C17	1.766	-0.829	-0.020

Atom - Atom Distances (Å)

	H1	H2	H3	C4	H5	H6	C7	H8	C9	H10	H11	H12	C13	H14	H15	H16	C17
H1		1.7755	1.7715	1.0989	2.4823	2.5424	2.1972	3.7898	3.5644	3.9068	5.2263	4.4062	4.1908	5.6792	4.8500	4.9776	4.7468
H2	1.7755		1.7757	1.1001	2.5579	3.1027	2.1997	2.5945	2.8621	3.1430	4.3675	4.1770	3.5359	4.9550	4.3921	4.8346	4.2503
H3	1.7715	1.7757		1.0981	3.0994	2.5375	2.2107	3.2167	2.9393	2.3434	3.9352	3.1995	2.9267	5.1151	4.8641	4.6365	4.3882
C4	1.0989	1.1001	1.0981		2.1730	2.1839	1.5517	2.8003	2.6214	2.8867	4.1830	3.5591	3.1847	4.8044	4.2166	4.3183	3.9693
H5	2.4823	2.5579	3.0994	2.1730		1.7644	1.1020	2.5258	2.1758	3.8864	4.3528	3.8085	3.5209	3.7190	2.4782	3.0440	2.6972
H6	2.5424	3.1027	2.5375	2.1839	1.7644		1.1033	3.0755	2.1823	3.1900	3.8110	2.6149	2.8086	3.8323	3.1803	2.6474	2.8237
C7	2.1972	2.1997	2.2107	1.5517	1.1020	1.1033		2.1673	1.5605	2.8693	3.5423	2.8416	2.5878	3.5244	2.7969	2.8287	2.5590
H8	3.7898	2.5945	3.2167	2.8003	2.5258	3.0755	2.1673		1.1046	2.5148	2.5267	3.0891	2.1671	2.5193	2.5161	3.0895	2.1663
C9	3.5644	2.8621	2.9393	2.6214	2.1758	2.1823	1.5605	1.1046		2.2144	2.1998	2.1988	1.5547	2.2048	2.2057	2.2001	1.5546
H10	3.9068	3.1430	2.3434	2.8867	3.8864	3.1900	2.8693	2.5148	2.2144		1.7731	1.7776	1.0978	3.7904	4.3824	3.8517	3.5226
H11	5.2263	4.3675	3.9352	4.1830	4.3528	3.8110	3.5423	2.5267	2.1998	1.7731		1.7767	1.0992	2.5506	3.7804	3.1308	2.7679
H12	4.4062	4.1770	3.1995	3.5591	3.8085	2.6149	2.8416	3.0891	2.1988	1.7776	1.7767		1.1010	3.1772	3.8499	2.6630	2.8360
C13	4.1908	3.5359	2.9267	3.1847	3.5209	2.8086	2.5878	2.1671	1.5547	1.0978	1.0992	1.1010		2.7892	3.5190	2.8248	2.5533
H14	5.6792	4.9550	5.1151	4.8044	3.7190	3.8323	3.5244	2.5193	2.2048	3.7904	2.5506	3.1772	2.7892		1.7781	1.7768	1.0993
H15	4.8500	4.3921	4.8641	4.2166	2.4782	3.1803	2.7969	2.5161	2.2057	4.3824	3.7804	3.8499	3.5190	1.7781		1.7777	1.0994
H16	4.9776	4.8346	4.6365	4.3183	3.0440	2.6474	2.8287	3.0895	2.2001	3.8517	3.1308	2.6630	2.8248	1.7768	1.7777		1.1008
C17	4.7468	4.2503	4.3882	3.9693	2.6972	2.8237	2.5590	2.1663	1.5546	3.5226	2.7679	2.8360	2.5533	1.0993	1.0994	1.1008

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	107.691	H1	C4	H3	107.476
H1	C4	C7	110.829	H2	C4	H3	107.760
H2	C4	C7	110.952	H3	C4	C7	111.947
C4	C7	H5	108.760	C4	C7	H6	109.521
C4	C7	C9	114.767	H5	C7	H6	106.273
H5	C7	C9	108.380	H6	C7	C9	108.799
C7	C9	H8	107.591	C7	C9	C13	112.339
C7	C9	C17	110.462	H8	C9	C13	107.963
H8	C9	C17	107.907	C9	C13	H10	112.045
C9	C13	H11	110.801	C9	C13	H12	110.614
C9	C17	H14	111.202	C9	C17	H15	111.268
C9	C17	H16	110.737	H10	C13	H11	107.619
H10	C13	H12	107.881	H11	C13	H12	107.709
C13	C9	C17	110.405	H14	C17	H15	107.945
H14	C17	H16	107.731	H15	C17	H16	107.803

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/CEP-121G Charges (e)

Number	Element	Mulliken
1	H	0.143
2	H	0.139
3	H	0.146
4	C	-0.494
5	H	0.125
6	H	0.116
7	C	-0.206
8	H	0.108
9	C	0.088
10	H	0.148
11	H	0.139
12	H	0.134
13	C	-0.512
14	H	0.141
15	H	0.141
16	H	0.135
17	C	-0.491

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

	x	y	z	Total
	-0.038	-0.029	-0.067	0.082
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-36.040	0.227	-0.213
y	0.227	-35.803	0.089
z	-0.213	0.089	-35.282

Traceless
	x	y	z
x	-0.498	0.227	-0.213
y	0.227	-0.142	0.089
z	-0.213	0.089	0.640

Polar
3z²-r²	1.280
x²-y²	-0.237
xy	0.227
xz	-0.213
yz	0.089

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

	x	y	z
x	9.802	0.007	-0.020
y	0.007	8.955	-0.018
z	-0.020	-0.018	8.285

<r²> (average value of r²) Å²

<r²>	137.007
(<r²>)^1/2	11.705

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

using model chemistry: B3LYP/CEP-121G

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/CEP-121G

States and conformations

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