CCCBDB calculation results Page

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

Energy calculated at B3LYP/6-31G**

	hartrees
Energy at 0K	-197.787878
Energy at 298.15K	-197.800741
Nuclear repulsion energy	191.701482

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/6-31G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3119	2996	34.85
2	A	3111	2989	71.50
3	A	3108	2986	21.39
4	A	3106	2984	71.31
5	A	3102	2980	40.54
6	A	3096	2975	5.01
7	A	3052	2933	24.09
8	A	3039	2920	18.55
9	A	3036	2917	37.28
10	A	3031	2912	30.32
11	A	3016	2898	32.17
12	A	3001	2883	10.91
13	A	1527	1468	3.86
14	A	1522	1463	6.06
15	A	1519	1460	2.34
16	A	1514	1455	9.15
17	A	1510	1451	1.16
18	A	1503	1444	0.24
19	A	1495	1437	0.19
20	A	1435	1379	3.41
21	A	1426	1370	2.30
22	A	1416	1361	4.11
23	A	1394	1339	0.20
24	A	1376	1322	2.81
25	A	1333	1281	4.45
26	A	1303	1252	1.71
27	A	1210	1163	0.24
28	A	1200	1153	1.74
29	A	1174	1128	2.66
30	A	1050	1009	0.20
31	A	1029	989	2.53
32	A	989	950	3.86
33	A	969	931	0.15
34	A	934	897	0.96
35	A	918	882	0.47
36	A	801	770	0.62
37	A	767	737	1.94
38	A	456	438	0.23
39	A	415	398	0.19
40	A	367	353	0.00
41	A	265	255	0.01
42	A	261	250	0.01
43	A	226	218	0.02
44	A	217	208	0.04
45	A	96	93	0.00

Unscaled Zero Point Vibrational Energy (zpe) 35217.6 cm^-1
Scaled (by 0.9608) Zero Point Vibrational Energy (zpe) 33837.0 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 B3LYP/6-31G**

A	B	C
0.24220	0.11089	0.08476

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

Geometric Data calculated at B3LYP/6-31G**

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
H1	-2.942	-0.592	0.308
H2	-2.222	-0.027	-1.204
H3	-2.191	1.001	0.234
C4	-2.101	-0.033	-0.114
H5	-0.773	-1.724	0.005
H6	-0.667	-0.647	1.386
C7	-0.765	-0.664	0.290
H8	0.348	-0.003	-1.422
C9	0.482	-0.003	-0.329
H10	-0.192	2.081	-0.158
H11	1.555	1.898	-0.328
H12	0.775	1.513	1.211
C13	0.660	1.455	0.122
H14	2.630	-0.386	-0.480
H15	1.648	-1.855	-0.366
H16	1.922	-0.858	1.070
C17	1.741	-0.822	-0.011

Atom - Atom Distances (Å)

	H1	H2	H3	C4	H5	H6	C7	H8	C9	H10	H11	H12	C13	H14	H15	H16	C17
H1		1.7677	1.7637	1.0950	2.4654	2.5182	2.1791	3.7640	3.5333	3.8637	5.1804	4.3665	4.1479	5.6322	4.8082	4.9308	4.7005
H2	1.7677		1.7679	1.0964	2.5374	3.0834	2.1821	2.5794	2.8424	3.1080	4.3292	4.1458	3.5017	4.9194	4.3611	4.7993	4.2148
H3	1.7637	1.7679		1.0947	3.0803	2.5228	2.1927	3.1929	2.9102	2.3049	3.8925	3.1639	2.8889	5.0672	4.8217	4.5899	4.3412
C4	1.0950	1.0964	1.0947		2.1536	2.1642	1.5324	2.7768	2.5928	2.8487	4.1406	3.5241	3.1456	4.7591	4.1760	4.2743	3.9244
H5	2.4654	2.5374	3.0803	2.1536		1.7544	1.0982	2.5008	2.1566	3.8526	4.3187	3.7858	3.4889	3.6891	2.4528	3.0249	2.6716
H6	2.5182	3.0834	2.5228	2.1642	1.7544		1.0997	3.0541	2.1626	3.1701	3.7884	2.6029	2.7885	3.7975	3.1438	2.6164	2.7897
C7	2.1791	2.1821	2.1927	1.5324	1.0982	1.0997		2.1463	1.5414	2.8393	3.5108	2.8207	2.5585	3.4924	2.7693	2.8042	2.5292
H8	3.7640	2.5794	3.1929	2.7768	2.5008	3.0541	2.1463		1.1010	2.4968	2.5036	3.0688	2.1462	2.4989	2.4968	3.0691	2.1456
C9	3.5333	2.8424	2.9102	2.5928	2.1566	2.1626	1.5414	1.1010		2.1969	2.1825	2.1812	1.5359	2.1873	2.1884	2.1822	1.5356
H10	3.8637	3.1080	2.3049	2.8487	3.8526	3.1701	2.8393	2.4968	2.1969		1.7654	1.7698	1.0942	3.7628	4.3495	3.8227	3.4913
H11	5.1804	4.3292	3.8925	4.1406	4.3187	3.7884	3.5108	2.5036	2.1825	1.7654		1.7687	1.0954	2.5290	3.7537	3.1116	2.7447
H12	4.3665	4.1458	3.1639	3.5241	3.7858	2.6029	2.8207	3.0688	2.1812	1.7698	1.7687		1.0973	3.1485	3.8199	2.6375	2.8078
C13	4.1479	3.5017	2.8889	3.1456	3.4889	2.7885	2.5585	2.1462	1.5359	1.0942	1.0954	1.0973		2.7627	3.4876	2.7995	2.5240
H14	5.6322	4.9194	5.0672	4.7591	3.6891	3.7975	3.4924	2.4989	2.1873	3.7628	2.5290	3.1485	2.7627		1.7704	1.7685	1.0954
H15	4.8082	4.3611	4.8217	4.1760	2.4528	3.1438	2.7693	2.4968	2.1884	4.3495	3.7537	3.8199	3.4876	1.7704		1.7694	1.0955
H16	4.9308	4.7993	4.5899	4.2743	3.0249	2.6164	2.8042	3.0691	2.1822	3.8227	3.1116	2.6375	2.7995	1.7685	1.7694		1.0971
C17	4.7005	4.2148	4.3412	3.9244	2.6716	2.7897	2.5292	2.1456	1.5356	3.4913	2.7447	2.8078	2.5240	1.0954	1.0955	1.0971

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	107.538	H1	C4	H3	107.313
H1	C4	C7	110.971	H2	C4	H3	107.585
H2	C4	C7	111.130	H3	C4	C7	112.088
C4	C7	H5	108.783	C4	C7	H6	109.522
C4	C7	C9	115.030	H5	C7	H6	105.918
H5	C7	C9	108.406	H6	C7	C9	108.789
C7	C9	H8	107.462	C7	C9	C13	112.488
C7	C9	C17	110.563	H8	C9	C13	107.823
H8	C9	C17	107.790	C9	C13	H10	112.203
C9	C13	H11	110.970	C9	C13	H12	110.760
C9	C17	H14	111.372	C9	C17	H15	111.460
C9	C17	H16	110.870	H10	C13	H11	107.462
H10	C13	H12	107.713	H11	C13	H12	107.531
C13	C9	C17	110.516	H14	C17	H15	107.814
H14	C17	H16	107.531	H15	C17	H16	107.609

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/6-31G** Charges (e)

Number	Element	Mulliken
1	H	0.099
2	H	0.101
3	H	0.105
4	C	-0.322
5	H	0.087
6	H	0.086
7	C	-0.158
8	H	0.081
9	C	-0.047
10	H	0.100
11	H	0.097
12	H	0.097
13	C	-0.309
14	H	0.096
15	H	0.097
16	H	0.098
17	C	-0.309

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

	x	y	z	Total
	-0.026	-0.020	-0.044	0.054
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-35.197	0.187	-0.149
y	0.187	-35.000	0.051
z	-0.149	0.051	-34.589

Traceless
	x	y	z
x	-0.402	0.187	-0.149
y	0.187	-0.107	0.051
z	-0.149	0.051	0.509

Polar
3z²-r²	1.019
x²-y²	-0.197
xy	0.187
xz	-0.149
yz	0.051

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

	x	y	z
x	8.975	0.028	-0.027
y	0.028	8.113	-0.010
z	-0.027	-0.010	7.442

<r²> (average value of r²) Å²

<r²>	158.637
(<r²>)^1/2	12.595

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

using model chemistry: B3LYP/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: B3LYP/6-31G**

States and conformations

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