CCCBDB calculation results Page

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

Energy calculated at B3LYP/6-31+G**

	hartrees
Energy at 0K	-197.793340
Energy at 298.15K	-197.806180
Nuclear repulsion energy	191.553101

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/6-31+G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3111	3000	39.05
2	A	3103	2992	67.22
3	A	3098	2987	29.22
4	A	3096	2985	77.67
5	A	3093	2982	43.25
6	A	3087	2977	6.19
7	A	3046	2936	25.83
8	A	3032	2924	21.98
9	A	3029	2920	47.52
10	A	3023	2915	39.24
11	A	3010	2902	36.78
12	A	2994	2887	11.62
13	A	1518	1464	7.07
14	A	1512	1458	11.04
15	A	1509	1455	4.09
16	A	1504	1450	13.85
17	A	1501	1447	2.03
18	A	1494	1440	0.25
19	A	1486	1433	0.28
20	A	1425	1374	5.69
21	A	1417	1366	4.52
22	A	1407	1356	6.55
23	A	1385	1335	0.37
24	A	1368	1319	2.05
25	A	1326	1279	2.90
26	A	1296	1250	1.61
27	A	1204	1160	0.20
28	A	1193	1151	1.48
29	A	1168	1126	2.47
30	A	1045	1008	0.31
31	A	1025	989	2.39
32	A	986	950	3.39
33	A	965	931	0.08
34	A	931	898	0.78
35	A	914	882	0.56
36	A	799	770	0.58
37	A	764	736	1.66
38	A	457	440	0.16
39	A	415	400	0.11
40	A	367	354	0.02
41	A	264	255	0.01
42	A	256	247	0.01
43	A	224	216	0.01
44	A	213	206	0.03
45	A	94	91	0.00

Unscaled Zero Point Vibrational Energy (zpe) 35075.7 cm^-1
Scaled (by 0.9642) Zero Point Vibrational Energy (zpe) 33820.0 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/6-31+G**

A	B	C
0.24185	0.11063	0.08459

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

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

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
H1	-2.945	-0.593	0.307
H2	-2.223	-0.030	-1.206
H3	-2.196	1.003	0.230
C4	-2.105	-0.032	-0.116
H5	-0.775	-1.722	0.012
H6	-0.669	-0.638	1.389
C7	-0.766	-0.660	0.293
H8	0.346	-0.004	-1.422
C9	0.482	-0.003	-0.329
H10	-0.185	2.085	-0.158
H11	1.562	1.895	-0.331
H12	0.782	1.513	1.212
C13	0.666	1.455	0.121
H14	2.630	-0.392	-0.483
H15	1.644	-1.859	-0.367
H16	1.922	-0.862	1.070
C17	1.741	-0.826	-0.012

Atom - Atom Distances (Å)

	H1	H2	H3	C4	H5	H6	C7	H8	C9	H10	H11	H12	C13	H14	H15	H16	C17
H1		1.7687	1.7646	1.0955	2.4644	2.5202	2.1800	3.7645	3.5357	3.8734	5.1878	4.3758	4.1556	5.6348	4.8078	4.9340	4.7027
H2	1.7687		1.7695	1.0970	2.5384	3.0851	2.1835	2.5788	2.8444	3.1185	4.3361	4.1546	3.5094	4.9204	4.3588	4.8015	4.2157
H3	1.7646	1.7695		1.0950	3.0815	2.5234	2.1946	3.1951	2.9155	2.3163	3.9035	3.1774	2.8998	5.0745	4.8262	4.5983	4.3482
C4	1.0955	1.0970	1.0950		2.1544	2.1658	1.5339	2.7775	2.5959	2.8576	4.1478	3.5331	3.1533	4.7627	4.1773	4.2787	3.9279
H5	2.4644	2.5384	3.0815	2.1544		1.7561	1.0986	2.5030	2.1570	3.8560	4.3200	3.7860	3.4906	3.6892	2.4519	3.0223	2.6706
H6	2.5202	3.0851	2.5234	2.1658	1.7561		1.1002	3.0551	2.1633	3.1684	3.7884	2.6012	2.7876	3.8014	3.1502	2.6205	2.7941
C7	2.1800	2.1835	2.1946	1.5339	1.0986	1.1002		2.1472	1.5422	2.8419	3.5130	2.8226	2.5606	3.4945	2.7713	2.8056	2.5311
H8	3.7645	2.5788	3.1951	2.7775	2.5030	3.0551	2.1472		1.1013	2.4984	2.5046	3.0703	2.1476	2.4997	2.4969	3.0703	2.1464
C9	3.5357	2.8444	2.9155	2.5959	2.1570	2.1633	1.5422	1.1013		2.1984	2.1835	2.1822	1.5371	2.1883	2.1894	2.1833	1.5368
H10	3.8734	3.1185	2.3163	2.8576	3.8560	3.1684	2.8419	2.4984	2.1984		1.7662	1.7712	1.0947	3.7637	4.3518	3.8247	3.4933
H11	5.1878	4.3361	3.9035	4.1478	4.3200	3.7884	3.5130	2.5046	2.1835	1.7662		1.7700	1.0960	2.5284	3.7545	3.1129	2.7454
H12	4.3758	4.1546	3.1774	3.5331	3.7860	2.6012	2.8226	3.0703	2.1822	1.7712	1.7700		1.0980	3.1490	3.8217	2.6383	2.8090
C13	4.1556	3.5094	2.8998	3.1533	3.4906	2.7876	2.5606	2.1476	1.5371	1.0947	1.0960	1.0980		2.7633	3.4895	2.8011	2.5255
H14	5.6348	4.9204	5.0745	4.7627	3.6892	3.8014	3.4945	2.4997	2.1883	3.7637	2.5284	3.1490	2.7633		1.7715	1.7700	1.0960
H15	4.8078	4.3588	4.8262	4.1773	2.4519	3.1502	2.7713	2.4969	2.1894	4.3518	3.7545	3.8217	3.4895	1.7715		1.7711	1.0961
H16	4.9340	4.8015	4.5983	4.2787	3.0223	2.6205	2.8056	3.0703	2.1833	3.8247	3.1129	2.6383	2.8011	1.7700	1.7711		1.0977
C17	4.7027	4.2157	4.3482	3.9279	2.6706	2.7941	2.5311	2.1464	1.5368	3.4933	2.7454	2.8090	2.5255	1.0960	1.0961	1.0977

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	107.549	H1	C4	H3	107.324
H1	C4	C7	110.904	H2	C4	H3	107.652
H2	C4	C7	111.096	H3	C4	C7	112.105
C4	C7	H5	108.717	C4	C7	H6	109.511
C4	C7	C9	115.102	H5	C7	H6	106.005
H5	C7	C9	108.359	H6	C7	C9	108.757
C7	C9	H8	107.456	C7	C9	C13	112.516
C7	C9	C17	110.582	H8	C9	C13	107.829
H8	C9	C17	107.762	C9	C13	H10	112.208
C9	C13	H11	110.934	C9	C13	H12	110.716
C9	C17	H14	111.337	C9	C17	H15	111.425
C9	C17	H16	110.834	H10	C13	H11	107.461
H10	C13	H12	107.761	H11	C13	H12	107.564
C13	C9	C17	110.494	H14	C17	H15	107.825
H14	C17	H16	107.578	H15	C17	H16	107.664

Electronic energy levels

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

Number	Element	Mulliken	ESP
1	H	0.143	0.061
2	H	0.144	0.045
3	H	0.143	0.056
4	C	-0.592	-0.242
5	H	0.130	-0.015
6	H	0.133	-0.014
7	C	-0.162	0.067
8	H	0.122	-0.051
9	C	0.259	0.391
10	H	0.139	0.072
11	H	0.140	0.077
12	H	0.143	0.082
13	C	-0.585	-0.363
14	H	0.141	0.109
15	H	0.140	0.087
16	H	0.142	0.093
17	C	-0.581	-0.454

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

	x	y	z	Total
	-0.039	-0.038	-0.081	0.097
CHELPG
AIM
ESP	-0.039	-0.011	-0.056	0.070

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-36.280	0.265	-0.234
y	0.265	-36.016	0.097
z	-0.234	0.097	-35.429

Traceless
	x	y	z
x	-0.557	0.265	-0.234
y	0.265	-0.162	0.097
z	-0.234	0.097	0.719

Polar
3z²-r²	1.439
x²-y²	-0.264
xy	0.265
xz	-0.234
yz	0.097

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

	x	y	z
x	10.000	-0.043	0.039
y	-0.043	9.104	-0.050
z	0.039	-0.050	8.244

<r²> (average value of r²) Å²

<r²>	159.511
(<r²>)^1/2	12.630

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

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

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/6-31+G**

States and conformations

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