CCCBDB calculation results Page

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

Energy calculated at B3LYP/6-311+G(3df,2p)

	hartrees
Energy at 0K	-197.841256
Energy at 298.15K	-197.854105
Nuclear repulsion energy	192.220979

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/6-311+G(3df,2p)

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3090	2988	36.03
2	A	3082	2981	63.45
3	A	3078	2976	24.65
4	A	3076	2974	71.07
5	A	3072	2971	37.20
6	A	3066	2965	6.57
7	A	3026	2926	22.72
8	A	3019	2919	20.90
9	A	3015	2916	40.32
10	A	3009	2910	31.63
11	A	2995	2896	29.65
12	A	2976	2878	7.93
13	A	1515	1465	6.47
14	A	1510	1460	9.93
15	A	1506	1457	3.15
16	A	1502	1452	12.41
17	A	1498	1449	1.78
18	A	1491	1442	0.12
19	A	1485	1436	0.18
20	A	1423	1376	4.29
21	A	1413	1366	4.59
22	A	1402	1356	5.32
23	A	1380	1334	0.24
24	A	1369	1323	2.25
25	A	1328	1284	2.34
26	A	1296	1254	1.21
27	A	1203	1164	0.14
28	A	1192	1153	1.78
29	A	1167	1129	2.43
30	A	1041	1006	0.46
31	A	1024	990	2.29
32	A	986	953	3.08
33	A	964	933	0.08
34	A	930	899	0.71
35	A	911	881	0.47
36	A	797	771	0.60
37	A	763	738	1.59
38	A	456	441	0.16
39	A	413	399	0.12
40	A	366	354	0.01
41	A	263	255	0.01
42	A	252	244	0.00
43	A	223	215	0.01
44	A	211	204	0.03
45	A	94	91	0.00

Unscaled Zero Point Vibrational Energy (zpe) 34938.9 cm^-1
Scaled (by 0.967) Zero Point Vibrational Energy (zpe) 33786.0 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/6-311+G(3df,2p)

A	B	C
0.24343	0.11137	0.08518

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

Geometric Data calculated at B3LYP/6-311+G(3df,2p)

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
H1	-2.936	-0.585	0.309
H2	-2.216	-0.040	-1.203
H3	-2.188	1.002	0.217
C4	-2.098	-0.032	-0.117
H5	-0.771	-1.716	0.022
H6	-0.668	-0.627	1.387
C7	-0.764	-0.656	0.296
H8	0.342	-0.004	-1.416
C9	0.480	-0.003	-0.328
H10	-0.183	2.078	-0.152
H11	1.556	1.888	-0.332
H12	0.786	1.507	1.207
C13	0.665	1.450	0.121
H14	2.620	-0.394	-0.483
H15	1.636	-1.853	-0.367
H16	1.916	-0.860	1.064
C17	1.734	-0.825	-0.014

Atom - Atom Distances (Å)

	H1	H2	H3	C4	H5	H6	C7	H8	C9	H10	H11	H12	C13	H14	H15	H16	C17
H1		1.7610	1.7568	1.0910	2.4589	2.5118	2.1731	3.7495	3.5233	3.8582	5.1682	4.3629	4.1410	5.6154	4.7923	4.9180	4.6872
H2	1.7610		1.7618	1.0924	2.5291	3.0743	2.1760	2.5676	2.8352	3.1187	4.3257	4.1489	3.5043	4.9023	4.3388	4.7840	4.1995
H3	1.7568	1.7618		1.0905	3.0709	2.5169	2.1871	3.1751	2.9028	2.3057	3.8871	3.1746	2.8902	5.0553	4.8079	4.5857	4.3329
C4	1.0910	1.0924	1.0905		2.1477	2.1590	1.5291	2.7641	2.5864	2.8496	4.1335	3.5264	3.1446	4.7455	4.1614	4.2649	3.9141
H5	2.4589	2.5291	3.0709	2.1477		1.7483	1.0941	2.4975	2.1497	3.8428	4.3047	3.7700	3.4779	3.6746	2.4422	3.0061	2.6590
H6	2.5118	3.0743	2.5169	2.1590	1.7483		1.0957	3.0437	2.1557	3.1502	3.7722	2.5887	2.7741	3.7895	3.1439	2.6141	2.7872
C7	2.1731	2.1760	2.1871	1.5291	1.0941	1.0957		2.1399	1.5373	2.8310	3.5004	2.8128	2.5517	3.4825	2.7625	2.7954	2.5228
H8	3.7495	2.5676	3.1751	2.7641	2.4975	3.0437	2.1399		1.0969	2.4913	2.4959	3.0592	2.1406	2.4920	2.4887	3.0593	2.1395
C9	3.5233	2.8352	2.9028	2.5864	2.1497	2.1557	1.5373	1.0969		2.1909	2.1760	2.1745	1.5322	2.1808	2.1819	2.1756	1.5319
H10	3.8582	3.1187	2.3057	2.8496	3.8428	3.1502	2.8310	2.4913	2.1909		1.7588	1.7637	1.0902	3.7514	4.3367	3.8102	3.4814
H11	5.1682	4.3257	3.8871	4.1335	4.3047	3.7722	3.5004	2.4959	2.1760	1.7588		1.7627	1.0915	2.5220	3.7423	3.1036	2.7374
H12	4.3629	4.1489	3.1746	3.5264	3.7700	2.5887	2.8128	3.0592	2.1745	1.7637	1.7627		1.0935	3.1359	3.8067	2.6276	2.7978
C13	4.1410	3.5043	2.8902	3.1446	3.4779	2.7741	2.5517	2.1406	1.5322	1.0902	1.0915	1.0935		2.7541	3.4774	2.7913	2.5172
H14	5.6154	4.9023	5.0553	4.7455	3.6746	3.7895	3.4825	2.4920	2.1808	3.7514	2.5220	3.1359	2.7541		1.7641	1.7626	1.0915
H15	4.7923	4.3388	4.8079	4.1614	2.4422	3.1439	2.7625	2.4887	2.1819	4.3367	3.7423	3.8067	3.4774	1.7641		1.7636	1.0916
H16	4.9180	4.7840	4.5857	4.2649	3.0061	2.6141	2.7954	3.0593	2.1756	3.8102	3.1036	2.6276	2.7913	1.7626	1.7636		1.0933
C17	4.6872	4.1995	4.3329	3.9141	2.6590	2.7872	2.5228	2.1395	1.5319	3.4814	2.7374	2.7978	2.5172	1.0915	1.0916	1.0933

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	107.514	H1	C4	H3	107.288
H1	C4	C7	110.962	H2	C4	H3	107.625
H2	C4	C7	111.111	H3	C4	C7	112.125
C4	C7	H5	108.783	C4	C7	H6	109.569
C4	C7	C9	115.012	H5	C7	H6	105.956
H5	C7	C9	108.378	H6	C7	C9	108.754
C7	C9	H8	107.471	C7	C9	C13	112.460
C7	C9	C17	110.566	H8	C9	C13	107.872
H8	C9	C17	107.806	C9	C13	H10	112.234
C9	C13	H11	110.949	C9	C13	H12	110.712
C9	C17	H14	111.358	C9	C17	H15	111.440
C9	C17	H16	110.839	H10	C13	H11	107.447
H10	C13	H12	107.743	H11	C13	H12	107.557
C13	C9	C17	110.473	H14	C17	H15	107.817
H14	C17	H16	107.559	H15	C17	H16	107.648

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/6-311+G(3df,2p) Charges (e)

Number	Element	Mulliken
1	H	0.135
2	H	0.143
3	H	0.146
4	C	-0.511
5	H	0.130
6	H	0.144
7	C	-0.099
8	H	0.130
9	C	-0.187
10	H	0.140
11	H	0.139
12	H	0.147
13	C	-0.463
14	H	0.139
15	H	0.139
16	H	0.147
17	C	-0.419

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

	x	y	z	Total
	-0.035	-0.044	-0.080	0.097
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

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

	x	y	z
x	10.625	-0.078	0.039
y	-0.078	9.596	-0.044
z	0.039	-0.044	8.587

<r²> (average value of r²) Å²

<r²>	158.517
(<r²>)^1/2	12.590

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

using model chemistry: B3LYP/6-311+G(3df,2p)

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/6-311+G(3df,2p)

States and conformations

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