CCCBDB calculation results Page

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

Energy calculated at B3LYP/3-21G

	hartrees
Energy at 0K	-196.705372
Energy at 298.15K	-196.718335
Nuclear repulsion energy	191.301670

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/3-21G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3122	3012	33.82
2	A	3114	3005	59.94
3	A	3108	2999	101.41
4	A	3107	2997	9.59
5	A	3104	2995	11.33
6	A	3098	2989	3.33
7	A	3065	2957	13.18
8	A	3047	2941	12.37
9	A	3044	2937	30.41
10	A	3039	2932	31.03
11	A	3033	2927	17.85
12	A	3026	2920	2.78
13	A	1578	1523	7.21
14	A	1574	1518	10.63
15	A	1570	1515	3.01
16	A	1567	1512	13.61
17	A	1561	1506	3.26
18	A	1555	1501	0.06
19	A	1544	1490	0.09
20	A	1468	1417	3.56
21	A	1458	1407	12.24
22	A	1448	1397	6.28
23	A	1404	1355	2.76
24	A	1396	1347	0.97
25	A	1362	1315	1.78
26	A	1335	1289	0.75
27	A	1234	1190	0.27
28	A	1215	1173	3.31
29	A	1186	1144	3.25
30	A	1052	1015	4.59
31	A	1037	1001	2.81
32	A	1017	981	5.99
33	A	987	953	0.42
34	A	960	926	1.72
35	A	911	879	0.48
36	A	818	790	2.03
37	A	770	743	2.34
38	A	461	445	0.38
39	A	420	405	0.40
40	A	371	358	0.03
41	A	272	263	0.03
42	A	258	249	0.01
43	A	233	225	0.04
44	A	220	212	0.03
45	A	99	96	0.00

Unscaled Zero Point Vibrational Energy (zpe) 35622.7 cm^-1
Scaled (by 0.9649) Zero Point Vibrational Energy (zpe) 34372.4 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/3-21G

A	B	C
0.24107	0.11043	0.08469

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

Geometric Data calculated at B3LYP/3-21G

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
H1	-2.948	-0.564	0.334
H2	-2.218	-0.088	-1.213
H3	-2.167	1.018	0.175
C4	-2.105	-0.034	-0.123
H5	-0.771	-1.730	0.050
H6	-0.658	-0.598	1.403
C7	-0.764	-0.663	0.311
H8	0.331	-0.009	-1.433
C9	0.478	-0.005	-0.343
H10	-0.204	2.075	-0.132
H11	1.548	1.901	-0.341
H12	0.797	1.485	1.214
C13	0.662	1.456	0.125
H14	2.631	-0.381	-0.489
H15	1.647	-1.857	-0.367
H16	1.912	-0.843	1.069
C17	1.747	-0.824	-0.015

Atom - Atom Distances (Å)

	H1	H2	H3	C4	H5	H6	C7	H8	C9	H10	H11	H12	C13	H14	H15	H16	C17
H1		1.7752	1.7717	1.0959	2.4862	2.5274	2.1870	3.7657	3.5366	3.8351	5.1720	4.3586	4.1418	5.6422	4.8254	4.9237	4.7152
H2	1.7752		1.7756	1.0967	2.5267	3.0883	2.1837	2.5599	2.8343	3.1472	4.3480	4.1782	3.5315	4.9115	4.3348	4.7791	4.2069
H3	1.7717	1.7756		1.0949	3.0846	2.5293	2.1937	3.1424	2.8821	2.2497	3.8530	3.1749	2.8624	5.0410	4.8073	4.5718	4.3295
C4	1.0959	1.0967	1.0949		2.1652	2.1778	1.5442	2.7657	2.5924	2.8388	4.1398	3.5379	3.1523	4.7627	4.1796	4.2682	3.9338
H5	2.4862	2.5267	3.0846	2.1652		1.7674	1.0986	2.5245	2.1653	3.8506	4.3258	3.7611	3.4938	3.6985	2.4571	3.0040	2.6763
H6	2.5274	3.0883	2.5293	2.1778	1.7674		1.0991	3.0606	2.1659	3.1157	3.7630	2.5482	2.7561	3.8007	3.1678	2.6038	2.8015
C7	2.1870	2.1837	2.1937	1.5442	1.0986	1.0991		2.1599	1.5496	2.8287	3.5132	2.8040	2.5603	3.4986	2.7749	2.7870	2.5367
H8	3.7657	2.5599	3.1424	2.7657	2.5245	3.0606	2.1599		1.0997	2.5136	2.5139	3.0744	2.1638	2.5135	2.5076	3.0750	2.1628
C9	3.5366	2.8343	2.8821	2.5924	2.1653	2.1659	1.5496	1.0997		2.1984	2.1858	2.1780	1.5449	2.1905	2.1915	2.1804	1.5456
H10	3.8351	3.1472	2.2497	2.8388	3.8506	3.1157	2.8287	2.5136	2.1984		1.7734	1.7780	1.0948	3.7675	4.3528	3.7992	3.4959
H11	5.1720	4.3480	3.8530	4.1398	4.3258	3.7630	3.5132	2.5139	2.1858	1.7734		1.7769	1.0963	2.5301	3.7601	3.1067	2.7516
H12	4.3586	4.1782	3.1749	3.5379	3.7611	2.5482	2.8040	3.0744	2.1780	1.7780	1.7769		1.0974	3.1217	3.7940	2.5852	2.7829
C13	4.1418	3.5315	2.8624	3.1523	3.4938	2.7561	2.5603	2.1638	1.5449	1.0948	1.0963	1.0974		2.7621	3.4921	2.7821	2.5290
H14	5.6422	4.9115	5.0410	4.7627	3.6985	3.8007	3.4986	2.5135	2.1905	3.7675	2.5301	3.1217	2.7621		1.7783	1.7770	1.0962
H15	4.8254	4.3348	4.8073	4.1796	2.4571	3.1678	2.7749	2.5076	2.1915	4.3528	3.7601	3.7940	3.4921	1.7783		1.7781	1.0963
H16	4.9237	4.7791	4.5718	4.2682	3.0040	2.6038	2.7870	3.0750	2.1804	3.7992	3.1067	2.5852	2.7821	1.7770	1.7781		1.0974
C17	4.7152	4.2069	4.3295	3.9338	2.6763	2.8015	2.5367	2.1628	1.5456	3.4959	2.7516	2.7829	2.5290	1.0962	1.0963	1.0974

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	108.122	H1	C4	H3	107.942
H1	C4	C7	110.718	H2	C4	H3	108.227
H2	C4	C7	110.407	H3	C4	C7	111.312
C4	C7	H5	108.858	C4	C7	H6	109.811
C4	C7	C9	113.850	H5	C7	H6	107.069
H5	C7	C9	108.507	H6	C7	C9	108.523
C7	C9	H8	108.029	C7	C9	C13	111.660
C7	C9	C17	110.082	H8	C9	C13	108.641
H8	C9	C17	108.514	C9	C13	H10	111.646
C9	C13	H11	110.552	C9	C13	H12	109.878
C9	C17	H14	110.876	C9	C17	H15	110.949
C9	C17	H16	110.011	H10	C13	H11	108.071
H10	C13	H12	108.401	H11	C13	H12	108.192
C13	C9	C17	109.833	H14	C17	H15	108.402
H14	C17	H16	108.213	H15	C17	H16	108.303

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/3-21G Charges (e)

Number	Element	Mulliken	ESP
1	H	0.186	0.093
2	H	0.184	0.078
3	H	0.189	0.090
4	C	-0.558	-0.323
5	H	0.183	0.033
6	H	0.180	0.037
7	C	-0.348	-0.047
8	H	0.184	0.004
9	C	-0.240	0.297
10	H	0.187	0.107
11	H	0.183	0.111
12	H	0.181	0.121
13	C	-0.531	-0.452
14	H	0.182	0.148
15	H	0.182	0.128
16	H	0.182	0.136
17	C	-0.526	-0.563

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

	x	y	z	Total
	-0.020	-0.011	-0.031	0.038
CHELPG
AIM
ESP	-0.020	0.017	-0.018	0.032

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-35.185	0.162	-0.126
y	0.162	-35.042	0.048
z	-0.126	0.048	-34.722

Traceless
	x	y	z
x	-0.303	0.162	-0.126
y	0.162	-0.089	0.048
z	-0.126	0.048	0.392

Polar
3z²-r²	0.784
x²-y²	-0.143
xy	0.162
xz	-0.126
yz	0.048

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

	x	y	z
x	8.346	0.050	-0.035
y	0.050	7.528	0.001
z	-0.035	0.001	6.943

<r²> (average value of r²) Å²

<r²>	158.865
(<r²>)^1/2	12.604

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

using model chemistry: B3LYP/3-21G

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/3-21G

States and conformations

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