CCCBDB calculation results Page

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

Energy calculated at B3PW91/6-31G(2df,p)

	hartrees
Energy at 0K	-197.719597
Energy at 298.15K	-197.732409
Nuclear repulsion energy	192.255193

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 B3PW91/6-31G(2df,p)

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3126	3005	29.11
2	A	3120	2999	56.22
3	A	3115	2995	22.04
4	A	3114	2994	49.98
5	A	3109	2989	41.36
6	A	3105	2985	6.74
7	A	3060	2942	21.37
8	A	3040	2923	20.81
9	A	3036	2918	29.90
10	A	3031	2914	34.11
11	A	3020	2903	30.55
12	A	3005	2889	8.45
13	A	1507	1449	4.51
14	A	1501	1443	5.61
15	A	1498	1440	4.29
16	A	1493	1435	10.45
17	A	1489	1431	1.53
18	A	1480	1423	0.25
19	A	1473	1416	0.13
20	A	1412	1358	4.30
21	A	1402	1348	3.03
22	A	1394	1340	5.95
23	A	1380	1326	0.77
24	A	1362	1310	1.42
25	A	1319	1268	3.12
26	A	1291	1241	1.61
27	A	1202	1155	0.61
28	A	1195	1149	1.05
29	A	1171	1126	2.63
30	A	1060	1019	0.22
31	A	1026	987	2.83
32	A	979	941	3.98
33	A	964	927	0.29
34	A	925	889	0.28
35	A	922	886	1.25
36	A	798	768	0.27
37	A	765	736	2.55
38	A	452	434	0.25
39	A	407	392	0.20
40	A	362	348	0.00
41	A	260	250	0.02
42	A	256	246	0.01
43	A	222	213	0.02
44	A	211	202	0.03
45	A	93	89	0.00

Unscaled Zero Point Vibrational Energy (zpe) 35074.0 cm^-1
Scaled (by 0.9614) Zero Point Vibrational Energy (zpe) 33720.1 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 B3PW91/6-31G(2df,p)

A	B	C
0.24363	0.11173	0.08541

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

Geometric Data calculated at B3PW91/6-31G(2df,p)

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
H1	-2.934	-0.593	0.307
H2	-2.213	-0.025	-1.203
H3	-2.183	1.001	0.236
C4	-2.093	-0.033	-0.114
H5	-0.768	-1.722	0.006
H6	-0.662	-0.644	1.385
C7	-0.761	-0.661	0.290
H8	0.345	-0.003	-1.421
C9	0.480	-0.002	-0.329
H10	-0.193	2.077	-0.159
H11	1.554	1.891	-0.327
H12	0.772	1.507	1.211
C13	0.658	1.449	0.121
H14	2.623	-0.385	-0.479
H15	1.640	-1.852	-0.365
H16	1.913	-0.855	1.070
C17	1.734	-0.820	-0.012

Atom - Atom Distances (Å)

	H1	H2	H3	C4	H5	H6	C7	H8	C9	H10	H11	H12	C13	H14	H15	H16	C17
H1		1.7671	1.7628	1.0947	2.4608	2.5154	2.1743	3.7530	3.5227	3.8547	5.1691	4.3544	4.1363	5.6168	4.7914	4.9142	4.6842
H2	1.7671		1.7675	1.0962	2.5350	3.0797	2.1773	2.5666	2.8310	3.0968	4.3165	4.1332	3.4886	4.9031	4.3450	4.7831	4.1981
H3	1.7628	1.7675		1.0945	3.0765	2.5176	2.1876	3.1848	2.9014	2.2970	3.8833	3.1528	2.8791	5.0531	4.8076	4.5737	4.3262
C4	1.0947	1.0962	1.0945		2.1496	2.1600	1.5267	2.7662	2.5819	2.8394	4.1291	3.5116	3.1335	4.7434	4.1598	4.2573	3.9078
H5	2.4608	2.5350	3.0765	2.1496		1.7530	1.0981	2.4963	2.1508	3.8452	4.3080	3.7744	3.4785	3.6779	2.4400	3.0123	2.6597
H6	2.5154	3.0797	2.5176	2.1600	1.7530		1.0995	3.0496	2.1572	3.1630	3.7777	2.5908	2.7784	3.7865	3.1338	2.6031	2.7786
C7	2.1743	2.1773	2.1876	1.5267	1.0981	1.0995		2.1411	1.5351	2.8317	3.5007	2.8101	2.5483	3.4817	2.7589	2.7925	2.5178
H8	3.7530	2.5666	3.1848	2.7662	2.4963	3.0496	2.1411		1.1006	2.4914	2.4998	3.0646	2.1414	2.4953	2.4926	3.0650	2.1411
C9	3.5227	2.8310	2.9014	2.5819	2.1508	2.1572	1.5351	1.1006		2.1920	2.1773	2.1762	1.5301	2.1824	2.1833	2.1768	1.5297
H10	3.8547	3.0968	2.2970	2.8394	3.8452	3.1630	2.8317	2.4914	2.1920		1.7650	1.7696	1.0941	3.7538	4.3400	3.8128	3.4815
H11	5.1691	4.3165	3.8833	4.1291	4.3080	3.7777	3.5007	2.4998	2.1773	1.7650		1.7680	1.0953	2.5190	3.7444	3.1016	2.7350
H12	4.3544	4.1332	3.1528	3.5116	3.7744	2.5908	2.8101	3.0646	2.1762	1.7696	1.7680		1.0972	3.1406	3.8105	2.6267	2.7986
C13	4.1363	3.4886	2.8791	3.1335	3.4785	2.7784	2.5483	2.1414	1.5301	1.0941	1.0953	1.0972		2.7538	3.4778	2.7894	2.5138
H14	5.6168	4.9031	5.0531	4.7434	3.6779	3.7865	3.4817	2.4953	2.1824	3.7538	2.5190	3.1406	2.7538		1.7704	1.7680	1.0953
H15	4.7914	4.3450	4.8076	4.1598	2.4400	3.1338	2.7589	2.4926	2.1833	4.3400	3.7444	3.8105	3.4778	1.7704		1.7690	1.0954
H16	4.9142	4.7831	4.5737	4.2573	3.0123	2.6031	2.7925	3.0650	2.1768	3.8128	3.1016	2.6267	2.7894	1.7680	1.7690		1.0970
C17	4.6842	4.1981	4.3262	3.9078	2.6597	2.7786	2.5178	2.1411	1.5297	3.4815	2.7350	2.7986	2.5138	1.0953	1.0954	1.0970

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	107.523	H1	C4	H3	107.266
H1	C4	C7	111.006	H2	C4	H3	107.578
H2	C4	C7	111.156	H3	C4	C7	112.092
C4	C7	H5	108.866	C4	C7	H6	109.595
C4	C7	C9	114.968	H5	C7	H6	105.821
H5	C7	C9	108.391	H6	C7	C9	108.803
C7	C9	H8	107.500	C7	C9	C13	112.475
C7	C9	C17	110.472	H8	C9	C13	107.862
H8	C9	C17	107.862	C9	C13	H10	112.227
C9	C13	H11	110.981	C9	C13	H12	110.773
C9	C17	H14	111.407	C9	C17	H15	111.477
C9	C17	H16	110.852	H10	C13	H11	107.445
H10	C13	H12	107.716	H11	C13	H12	107.495
C13	C9	C17	110.482	H14	C17	H15	107.831
H14	C17	H16	107.502	H15	C17	H16	107.586

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/6-31G(2df,p) Charges (e)

Number	Element	Mulliken
1	H	0.136
2	H	0.135
3	H	0.139
4	C	-0.451
5	H	0.117
6	H	0.116
7	C	-0.207
8	H	0.100
9	C	0.000
10	H	0.136
11	H	0.134
12	H	0.133
13	C	-0.441
14	H	0.132
15	H	0.132
16	H	0.133
17	C	-0.446

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

	x	y	z	Total
	-0.023	-0.033	-0.049	0.063
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-34.928	0.254	-0.181
y	0.254	-34.658	0.057
z	-0.181	0.057	-34.099

Traceless
	x	y	z
x	-0.550	0.254	-0.181
y	0.254	-0.144	0.057
z	-0.181	0.057	0.694

Polar
3z²-r²	1.389
x²-y²	-0.270
xy	0.254
xz	-0.181
yz	0.057

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

	x	y	z
x	9.205	0.004	-0.010
y	0.004	8.299	-0.012
z	-0.010	-0.012	7.557

<r²> (average value of r²) Å²

<r²>	157.470
(<r²>)^1/2	12.549

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

using model chemistry: B3PW91/6-31G(2df,p)

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: B3PW91/6-31G(2df,p)

States and conformations

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